Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate

Rekis, T.; Schaller, A.M.; Kotla, S.R.; Schönleber, A.; Noohinejad, L.; Tolkiehn, M.; Paulmann, C.; van Smaalen, S.

doi:10.1107/S2052252520015912

research papers

IUCrJ

Volume 8| Part 1| January 2021| Pages 139-147

ISSN: 2052-2525

https://doi.org/10.1107/S2052252520015912

CHEMISTRY | CRYSTENG

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Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate

Toms Rekis,^a Achim M. Schaller,^a Surya Rohith Kotla,^a Andreas Schönleber,^a Leila Noohinejad,^b Martin Tolkiehn,^b Carsten Paulmann ^b,^c and Sander van Smaalen ^a ^*

^aLaboratory of Crystallography, University of Bayreuth, 95447 Bayreuth, Germany, ^bP24, PETRA III, Deutsches Elektronen-Synchrotron, 22607 Hamburg, Germany, and ^cMineralogisch-Petrographisches Institut, Universität Hamburg, 20146 Hamburg, Germany
^*Correspondence e-mail: smash@uni-bayreuth.de

Edited by P. Lightfoot, University of St Andrews, United Kingdom (Received 4 September 2020; accepted 4 December 2020)

This work reports reversible, single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate [Na(sac)(15/8)H₂O]. The phases were studied in the temperature range 298 to 20 K. They exhibit complex disordered states. An unusual reentrant disorder has been discovered upon cooling through a phase transition at 120 K. The disordered region involves three sodium cations, four water molecules and one saccharinate anion. At room temperature, the structure is an eightfold superstructure that can be described by the superspace group C2/c(0σ₂0)s0 with q = (0, 3/4, 0). It demonstrates maximum disorder with the disordered chemical entities having slightly different but close to 0.50:0.50 disorder component ratios. Upon cooling, the crystal tends to an ordered state, smoothly reaching a unified disorder component ratio of around 0.90:0.10 for each of the entities. Between 130 and 120 K a phase transition occurs involving a sudden increase of the disorder towards the disorder component ratio 0.65:0.35. Meanwhile, the space group and general organization of the structure are retained. Between 60 and 40 K there is another phase transition leading to a twinned triclinic phase. After heating the crystal back to room temperature its structure is the same as before cooling, indicating a complete reversibility of the phase transitions.

Keywords: phase transitions; molecular crystals; aperiodic structures.

CCDC reference: 2048319

1. Introduction

The saccharin molecule (sac) is known to be a versatile ligand for metal complex formation (Baran, 2005 ; Arslan Biçer et al., 2017 ; Baran & Yilmaz, 2006 ). Its sodium salt has been used in the food industry as artificial sweetener for decades (Baran & Yilmaz, 2006). The crystal structure of sodium saccharinate hydrate has been shown to feature a large unit cell with Z′ = 16 formula units in the asymmetric unit (space group P2₁/n). Furthermore, it has an unusual stoichiometry regarding water molecules – Na(sac)(15/8)H₂O (Naumov et al., 2005 ; Banerjee et al., 2005 ).

So-called high-Z′ structures (Z′ ≥ 4) containing Z′-symmetry-independent copies of a single molecule are rare and still puzzle crystallographers, especially since many of them display pseudo-symmetries (Brock, 2016 ; Desiraju, 2007 ; Steed, 2003 ; Steed & Steed, 2015 ; Doboszewski et al., 2018 ; Ganadu et al., 2018 ; Brock & Taylor, 2020 ). This is also the case for the title compound. In a recent study, we have shown that this high-Z′ structure can be preferably described as a commensurately modulated phase in (3+1)-dimensional superspace [superspace group C2/c(0σ₂0)s0, q = (0, 3/4, 0)] (Rekis et al., 2020 ). The superspace approach rationalizes the origin of the high-Z′ phase as it allows a reduction in Z′ from 16 to 2 in a 4× smaller unit cell with an additional lattice centering.

Modulated structures of organic compounds are not widely explored, especially incommensurately modulated ones (Schönleber, 2011 ). For example, in the case of the pharmaceutical ciclopirox the diffraction data clearly indicate several incommensurately modulated phases (Brandel et al., 2015 ). However, a structure model is only presented for the commensurate phase (as a high-Z′ structure in a supercell). It is believed that many other high-Z′ structures are actually modulated structures (Brock, 2016) and could be better described using the superspace approach. It is common that a high-Z′ (modulated) phase is related to a low-Z′ phase. Usually, at high temperatures a low-Z′ structure of higher symmetry exists that transforms into a pseudosymmetric high-Z′ phase upon cooling. For example, p-chlorobenzamide exhibits a Z′ = 1 phase at higher temperatures and a commensurately modulated phase (Z′ = 3 in 3D space) at lower temperatures (Schönleber et al., 2003 ). Similarly, [(tert-butyldimethylsilyl)oxy]-4-ethynyl-4-(1-fluorohexyl)-1,2,3-oxathiazocane-2,2-dione exhibits a disordered Z′ = 1 phase at 200 K and an isostructural Z′ = 12 phase at 100 K (Vinokur et al., 2017 ). Another example is 6-chloro-4,4,5,7-tetramethyldihydrocumarin which has a Z′ = 4 phase at normal pressure and a structurally similar Z′ = 2 phase at elevated pressure (Rajewski et al., 2018 ). The description of such high-Z′ phases in superspace is highly recommended as some might even turn out to be incommensurately modulated, meaning that the 3D superstructure is only an approximation. It has been shown that reasonable supercell approximations of incommensurate phases can be obtained in 3D space (Schönleber & Chapuis, 2004 ); however, depending on the modulation wavevector q, such structure models can be unsatisfactory for detailed analysis of intermolecular interactions. The superspace approach is far more superior, even when dealing with commensurately modulated structures allowing us to rationalize phase transitions and material properties in terms of structural modulations (Pinheiro & Abakumov, 2015 ). High-Z′ phases and their possible modulations deserve comprehensive crystallographic studies to better understand molecular and metal–organic crystals and to be able to take such phases into account during crystal structure predictions, which is a crucial field in the development of solid-state chemistry and physics (Price, 2018 ).

As mentioned, the structure of Na(sac)(15/8)H₂O was found to exhibit a commensurate modulation (Rekis et al., 2020). However, the complexity of this structure can still be regarded as remarkable. The saccharinate anions demonstrate a simple displacive modulation throughout the unit cell. The modulation also includes some minor variation of the molecular conformations. However, only part of the sodium cations and water molecules can be considered modulated in a similar way. The remaining sodium cations and water molecules do not follow the main organizational pattern of the structure. Furthermore, most of the oddly positioned atoms are each disordered over two sites. This includes (in the Z′ = 16 supercell) three sodium cations, four water molecules and one saccharinate anion. In Fig. 1 it is shown how the smooth positional modulation in Na(sac)(15/8)H₂O is interrupted by the complex disorder entity. The observed disorder seems to be an intrinsic property of this material, since similar geometry of the disorder components was noted in three independent diffraction experiments of this compound (Naumov et al., 2005; Banerjee et al., 2005; Rekis et al., 2020). Any non-equilibrium crystallization effects or subtle influence of the crystallization conditions can therefore be excluded as the origin of the observed disorder.

Figure 1
Asymmetric unit of sodium saccharinate 1.875-hydrate (for the 3D supercell in P2₁/n) with the disordered region indicated. Minor components of the disordered sites are depicted as partly transparent symbols. Adapted from the work by Rekis et al. (2020

In previous studies, the disorder was treated as correlated, for example, two unified disorder components were considered where all the distinct chemical entities form one or the other ensemble. Disordered chemical entities are depicted in Fig. 2. Bonds between the entities are drawn according to this correlated disorder assumption. In our previous publication (Rekis et al., 2020), we showed that separate refinement of the occupancy ratios of each pair of disordered chemical entities led to a single ratio of approximately 0.88:0.12 (single-primed:double-primed components), and eventually only one occupancy parameter could be used for the refinement. For the two structure models in the earlier literature, a single-occupancy ratio was reported of approximately 0.70:0.30 (Naumov et al., 2005; Banerjee et al., 2005). All crystals have been measured at 95 or 100 K. This discrepancy in disorder ratios is clearly a subject for future research.

Figure 2
Disordered chemical entities in sodium saccharinate 1.875-hydrate (298 K model). Bonds between the entities are drawn according to the correlated disorder assumption showing two alternative realizations of the structure.

The aim of the present study is to explore the nature of the disorder present in Na(sac)(15/8)H₂O and to search for a possible optimal packing (no disorder) at low temperatures. That includes structure determinations at very low temperatures where disorder usually ceases or `freezes' upon a glass transition. It was found that the occupancy ratio is temperature dependent and two phase transitions occur upon cooling.

2. Experimental

2.1. Materials

Sodium saccharinate hydrate (assay ≥ 99%) was purchased from Sigma–Aldrich and used without further purification. Deionized water was treated in a Millipore purification system. Single crystals were grown by slow evaporation from water solution. Transparent, prismatic crystals of different sizes were obtained. A crystal 0.15 × 0.15 × 0.15 mm in size was used for the diffraction experiment.

2.2. X-ray diffraction data collection

Diffraction data were collected at beamline P24 of PETRA-III at the German Electron Synchrotron (DESY) facility. A wavelength of 0.5000 Å was used. The data were recorded on a Pilatus 1M CdTe detector. In total, six runs (ϕ-scans) were measured at each temperature with the following parameters: (1) attenuation factor (att) of 1, 2Θ_offset = 0°; (2) att = 1, 2Θ_offset = 7°; (3) att = 10.54, 2Θ_offset = 0°; (4) att = 10.54, 2Θ_offset = 7°; (5) att = 111.2, 2Θ_offset = 0°; 6) att = 111.2, 2Θ_offset = 7°. For each run, 3620 frames were collected with an exposure time of 0.1 s per 0.1°. Each consecutive 10 frames were subsequently binned using the Pylatus software (Dyadkin et al., 2016 ) to obtain 362 frames of 0.1° per frame.

Datasets were collected at several temperatures maintained using an open-flow helium cryostat CRYOCOOL. A cooling rate of 4 K min⁻¹ was used. The temperature profile of the measured single crystal was as follows: 298, 270, 250, 210, 170, 140, 130, 120, 110, 100, 90, 80, 70, 60, 40, 20 K. The crystal was then heated to 298 K at a heating rate of 8 K min⁻¹. After around 15 h the same crystal was once again measured at 298 K.

2.3. Data integration

The EVAL14 software suite (Duisenberg et al., 2003 ) was used for data integration. In the case of twinning (T = 20 and 40 K) a single orientation matrix was used due to only a minor splitting of the diffraction peaks. The six runs within each dataset were integrated separately and then combined in ANY to produce a list of integrated intensities of Bragg reflections. The SADABS software (Sheldrick, 2008 ) was then used for scaling and absorption correction. The Laue class 2/m was used in all cases, even for the pseudo-merohedrally twinned phase III of triclinic symmetry (with twin volume fractions constrained to be equal). A preliminary analysis with Laue class 1 led to refined twin volume fractions of 0.5:0.5.

2.4. Structural analysis

JANA2006 (Petříček et al., 2014 ) was used for structure refinements. Initial values of the atomic positions and the modulation parameters were taken from the previously published model in (3+1)-dimensional [(3+1)D] superspace (Rekis et al., 2020). Crystallographic data of refinements at selected temperatures are listed in Table 1 (see supporting information for the refinement data at all temperatures).

Table 1
Crystallographic data of selected structure refinements

Observed reflections: F² > 3σ(F²).

Phase	I	I	I	II	III
T (K)	298 (2nd)	298	210	90	40
Crystal data
Formula	Na(C₇H₄NO₃S)(15/8)H₂O
Formula weight (g mol⁻¹)	238.94
Crystal system	Monoclinic	Monoclinic	Monoclinic	Monoclinic	Triclinic
Superspace group	C2/c(0σ₂0)s0	C2/c(0σ₂0)s0	C2/c(0σ₂0)s0	C2/c(0σ₂0)s0	C1(σ₁σ₂σ₃)0
q, t₀	(0,3 / 4,0), 0	(0,3 / 4,0), 0	(0,3 / 4,0), 0	(0,3 / 4,0), 0	(0,3 / 4,0), 0
a (Å)	18.74881(2)	18.74705(8)	18.67047(5)	18.59790(4)	18.57290(10)
b (Å)	7.15262(4)	7.15189(8)	7.12303(9)	7.09217(5)	7.08190(10)
c (Å)	29.18116(4)	29.18066(11)	29.12916(10)	29.07311(5)	29.02330(10)
α (°)	90	90	90	90	89.9808(13)
β (°)	93.77247(5)	93.77227(9)	93.66445(5)	93.58190(6)	93.51100(10)
γ (°)	90	90	90	90	89.9763(14)
V (Å³)	3904.80(2)	3903.97(4)	3865.98(4)	3827.25(3)	3810.31(6)
Z, Z′	16, 2	16, 2	16, 2	16, 2	16, 4
F(000)	1934	1934	1934	1934	1934
D_x (g cm⁻³)	1.6001	1.6004	1.6161	1.6325	1.6397
μ (mm⁻¹)	0.143	0.143	0.144	0.146	0.147
Measured reflections	219920	219580	217545	215114	214582
[sin(θ)/λ]_max (Å⁻¹)	0.75	0.75	0.75	0.75	0.75
Unique reflections	53543	53580	53016	52326	52280
Observed reflections	23243	26775	30241	35261	34261
R_int (obs.)	0.0368	0.0388	0.0401	0.0367	0.0657
Refinement
Refinement method	Full-matrix least-squares on F
No. of parameters	1702	1702	1702	1702	2045
R₁ (obs.)	0.0548	0.0539	0.0518	0.0486	0.0582
wR (all)	0.0567	0.0563	0.0544	0.0534	0.0610
GoF (all)	1.74	1.95	2.04	2.32	2.49
R_{m = 0} (obs.)	0.0472	0.0498	0.0458	0.0434	0.0544
$[R_{m = \pm 1}]$ (obs.)	0.0521	0.0504	0.0486	0.0460	0.0564
$[R_{m = \pm 2}]$ (obs.)	0.0583	0.0565	0.0545	0.0511	0.0597
$[R_{m = \pm 3}]$ (obs.)	0.0575	0.0557	0.0545	0.0502	0.0595
$[R_{m = \pm 4}]$ (obs.)	0.0727	0.0677	0.0640	0.0593	0.0655
H-atom treatment	H-atom parameters constrained	H-atom parameters constrained	H-atom parameters constrained	H-atom parameters constrained	H-atom parameters constrained
Weighting scheme	$[w = 1/(\sigma^{2}(F)+0.0001F^{2})]$
Δρ_max (Å⁻³)	1.10	0.86	1.42	2.18	0.85
Δρ_min (Å⁻³)	−1.03	−0.91	−1.34	−1.83	−0.92

Hirshfeld surfaces were generated with the software CrystalExplorer17 (Turner et al., 2017 ).

2.5. The superspace approach

The crystal structures of Na(sac)(15/8)H₂O are described as commensurately modulated structures in (3+1)D superspace, in accordance with our previously published structure model (Rekis et al., 2020). In comparison with the supercell approach (b ≃ 28.4 Å), the superspace approach is based on a small, basic structure unit cell (b ≃ 7.1 Å in Table 1) together with a modulation based on a modulation wavevector q = 3/4b* (Table 1). Atomic positions are determined as the sum of the position in the basic structure and a shift obtained as the value of the modulation function in that particular basic structure unit cell. The periodic modulation functions continuously depend on their arguments as $[{\bf u}(t + {\bf q} \cdot{\bar {\bf x}})= {\bf u}(t + {\bf q} \cdot{\bar {\bf x}}+1]$ ), where $[\bar{\bf x}]$ is the position in the basic structure, and t is a phase parameter that has one fixed value in each representation of the crystal structure in physical three-dimensional space. For the commensurate modulation of Na(sac)(15/8)H₂O, eight different values are relevant for the argument $[{\bf u}(t + {\bf q} \cdot{\bar {\bf x}})]$ . They can be expressed by the eight values t = n/8 ( $[n = 0,\cdots,7]$ ). Instead of tables of positions, distances and occupancies, the variations of these quantities throughout the supercell are summarized in t-plots of these quantities (van Smaalen, 2012 ). For example, Fig. 6 gives the three components of the displacive modulation $[{\bf u}(t + {\bf q} \cdot{\bar {\bf x}})]$ of atom S1a as a function of t. In the case of an incommensurate modulation, any value of t would be relevant. In the present case of an eightfold superstructure, the values of $[{\bf u}(t + {\bf q} \cdot{\bar {\bf x}})]$ are relevant at the eight values t = n/8 ( $[n = 0,\cdots,7]$ ), indicated by the vertical dashed lines in Fig. 6.

3. Results and discussion

3.1. Structural characterization of Na(sac)(15/8)H₂O phases

Solid-state behaviour of Na(sac)(15/8)H₂O was explored by measuring a single crystal at selected temperatures in the range from room temperature down to 20 K. Analysis of the lattice parameters and inspection of the diffraction frames revealed that there are two phase transitions, occurring between 130 and 120 K and between 60 and 40 K, respectively. A considerable discontinuity of the unit-cell parameters can be noted at the first transition especially (Fig. 3). The diffraction maxima are split in the diffraction frames of the 20 and 40 K datasets, indicating the presence of twinning at these temperatures, as opposed to non-split peaks at temperatures above 40 K (Fig. 4). Twinning indicates a transformation from monoclinic to triclinic symmetries at the second phase transition. Na(sac)(15/8)H₂O phases will be referred to as phase I (300 to 130 K), phase II (120 to 60 K) and phase III (40 to 20 K). Based on the apparent discontinuity in the lattice parameters as well as in the occupancies of the disordered atoms, it is believed that both transitions are first-order phase transitions. Furthermore, the first-order character of the transition between phases I and II is corroborated by having observed phase I in an undercooled state at 95 K, a feature that is discussed below.

Figure 3
Lattice parameters measured upon cooling the crystal (circles) and after reheating to room temperature (cross). Solid lines represent linear fits to the data within the high-temperature (130 to 298 K) and intermediate (60 to 120 K) phases, respectively.

Figure 4
Fragments of the diffraction frames showing reflection −7 0 14 1 at 298 K and the corresponding split reflection at 40 K. Splitting is according to the twin law (−7 0 14 1 and 7 0 −14 1).

No major structural reorganization can be identified between the refined structure models of the different phases. They are similar to the published structure models, except for features related to the disorder. As a result, the occupancy ratios for each chemical entity were refined separately to explore the disorder in more detail as well as to evaluate how well the correlated disorder assumption actually holds at different temperatures. In Fig. 5 occupancy values of the disorder components versus temperature are depicted for each of the chemical entities. At room temperature it is approximately 0.5 for each entity (maximum disorder). As the temperature decreases, the occupancy changes in a sigmoid pattern reaching 0.9 for the major components at 130 K (nearly ordered state). Then there is a sudden drop towards occupancies of approximately 0.65 at 120 K. This value stays approximately constant down to 60 K. For the triclinic phase III there is a loss of symmetry, resulting in double the number of crystallographically independent sites in the unit cell.

Figure 5
Temperature dependence of the major site occupancy for the entities affected by disorder. Data points (circles) for the high-temperature (130 to 298 K) and intermediate (60 to 120 K) phases have been fitted to sigmoid and linear functions, respectively. Triangles and squares indicate occupancies in the triclinic phase III of sites that have equal occupancies in phases I and II, respectively.

For some of these pairs of disorder sites there is a clear indication of deviation from monoclinic symmetry (see Fig. 5).

Phases I and II are isomorphous, described in the superspace group C2/c(0σ₂0)s0 [standard setting B2/b(00σ₃)s0, No. 15.1.7.3 (Stokes et al., 2011 ; van Smaalen et al., 2013 )]. It is indeed intriguing that suddenly the structure becomes more disordered at lower temperature. The disorder of phase II is only weakly dependent on temperature. It corresponds to that of phase I at around 200 K. Apart from the different disorder behaviour the only other difference is the change in the lattice parameters (thermal expansion). It should be noted that the diffraction data and refinements were carefully inspected to look for possible symmetry changes (e.g. the loss of inversion symmetry that would result in subgroups C2 or Cc). Furthermore, no additional disorder was found that would render phases I and II substantially different from each other. No significant changes can be noted comparing relative atomic positions. For example, the modulation functions of atom S1a of phase I at 210 K and of phase II at 90 K are practically overlaid (see Fig. 6). The same is observed for the other atoms.

Figure 6
t-Plots of the positional modulation of atom S1a (thin solid line: phase I at 210 K; thick dashed line: phase II at 90 K). Commensurate t-sections are indicated by vertical dashed lines.

It is not entirely clear whether the disorder is genuinely correlated at all temperatures. For example, at room temperature the occupancy of the supposedly major (single-primed) disorder component varies between 0.36 (for atom Na16′) and 0.55 (atom O18w′). As the temperature is decreased, the occupancy for phase I tends to a single value. It is most obvious in Fig. 7 where all data are depicted in a single graph. Observed discrepancies among the disorder ratios of the chemical entities (especially at room temperature) might have a physical significance. Even though in some cases non-correlated disorder might be meaningless (e.g. only a single-occupancy ratio is reasonable for the atoms belonging to the saccharinate anions), independent chemical entities can indeed have different occupancy ratios – as long as the numerous resulting spatial organizations are chemically possible (e.g. have reasonable interatomic distances). In Table 2 distances between the disordered atoms in the 298 K structure model are listed. Underlined numbers indicate that most pairs of sites (single-primed and double-primed sites) are too close to each other for both sites to be occupied simultaneously in a single unit cell. Apart from that constraint, which is fulfilled by all structure models, there are only two critically short distances between different sites, namely, between atoms Na14′ and O24w′′ and between atoms Na14′′ and O24w′. Sodium cation–water oxygen atom distances below 2 Å are unlikely to occur in any crystal structure. These short distances imply the disorder Na14′/Na14′′ must be correlated to the disorder O24w′/O24w′′. Indeed, in Table 3 it is shown that, at room temperature, independently refined occupancies for all atoms have resulted in equal occupancy values for Na14′ and O24w′. At temperatures down to 60 K the corresponding occupancy values do not differ by more than 0.02. It is most likely that the disorder is not fully correlated for all involved chemical entities, except at temperatures around 130 K.

Table 2
Distances (in Å) between the disordered atoms (298 K model)

Distances between the two disordered counterparts are underlined. Critically short distances are depicted in bold.

	sacch (N1b′)	sacch (N1b′′)	sacch (O3b′)	sacch (O3b′′)	Na2′	Na2′′	Na14′	Na14′′	Na16′	Na16′′	O18w′	O18w′′	O19w′	O19w′′	O24w′	O24w′′	O28w′	O28w′′
sacch (N1b′)	0
sacch (N1b′′)	0.7	0
sacch (O3b′)			0
sacch (O3b′′)			1.1	0
Na2′	2.7	3.1	4.1	4.9	0
Na2′′	2.3	2.5	2.8	3.7	1.5	0
Na14′	4.6	4.3	2.4	2.7	5.8	4.3	0
Na14′′	4.7	4.0	2.9	2.3	6.0	4.5	3.0	0
Na16′	5.1	4.8	4.1	4.5	4.6	3.3	3.9	3.5	0
Na16′′	5.2	5.0	4.1	4.7	4.6	3.4	3.7	3.9	0.8	0
O18w′	4.2	4.1	2.8	3.7	4.2	2.8	2.3	3.8	2.4	2.0	0
O18w′′	3.6	3.5	2.3	3.2	3.8	2.4	2.2	3.7	2.8	2.5	0.7	0
O19w′	3.0	3.0	4.1	4.5	2.4	2.4	6.0	5.0	4.2	4.6	4.9	4.5	0
O19w′′	3.1	3.2	4.5	5.0	2.1	2.5	6.5	5.6	4.7	5.0	5.2	4.8	0.7	0
O24w′	5.4	4.8	3.3	2.8	6.8	5.3	2.3	1.4	4.1	4.3	3.8	3.8	6.2	6.8	0
O24w′′	5.6	5.1	3.3	3.0	6.9	5.4	1.6	2.3	4.3	4.3	3.5	3.6	6.6	7.2	1.0	0
O28w′	3.4	3.9	4.0	5.1	2.3	2.3	4.9	6.3	4.9	4.6	3.4	3.0	4.5	4.5	6.7	6.4	0
O28w′′	3.7	4.2	4.5	5.6	2.0	2.4	5.6	6.7	5.0	4.7	3.9	3.5	4.3	4.3	7.2	7.0	0.8	0

Table 3
Refined occupancies of the chemical entities at room temperature in two different measurements

Entity	T (K)
	298	298 (2nd)
Ow18′	0.55	0.54
Ow28′	0.52	0.54
sacch′	0.53	0.53
Na2′	0.51	0.51
Ow19′	0.44	0.42
Na14′	0.43	0.42
Ow24′	0.42	0.41
Na16′	0.36	0.36

Figure 7
Temperature dependence of the major site occupancy for the entities affected by disorder. Data points (open circles) for the high-temperature (130 to 298 K) and intermediate (60 to 120 K) phases have been fitted to sigmoid and linear functions, respectively. Occupancies from the crystal reheated to room temperature depicted with crosses. Data from previous studies (Naumov et al., 2005

; Banerjee et al., 2005

; Rekis et al., 2020

) are indicated by closed circles.

Dynamic disorder effects cannot be excluded, especially close to room temperature. It appears that upon cooling two correlated disorder ensembles emerge with an ever increasing energy gap that leads to a nearly ordered state down to 130 K. Then a phase transition occurs towards increased disorder below 120 K. This reentrant disorder can be understood when the free-energy difference between the two states becomes smaller again. Further cooling has almost no impact on this ratio. In a general case, one would expect that either the disorder becomes frozen-in at a glass transition, or it decreases instead as the energy gap becomes sufficiently large between the two states and the entropy can no longer stabilize a disordered state. In this case, it seems that concerted flips occur, affecting the target occupancy ratio.

In Fig. 7 the unified occupancy values from the previous structure studies at 95 and 100 K have also been included (Naumov et al., 2005; Banerjee et al., 2005; Rekis et al., 2020). Two of the previous results correspond well to the present data of phase II. The third occupancy value of the major component is the same as for phase I in the vicinity of the phase transition, although it was found for a crystal measured at 95 K (Rekis et al., 2020), i.e. in the region of phase II. We argue that the discrepancy arises because the particular crystal had not gone through the phase transition and thus represents a supercooled state of phase I. Supercooling (or superheating) is a common phenomenon regarding first-order phase transitions. Besides, the particular crystal from the previous study was of exceptionally good quality, thus containing only a few defects that may act as nucleation centres for the intermediate phase, and it was cooled at a rate as low as 2 K min⁻¹ (Rekis et al., 2020), whereas for the present study a rate of 4 K min⁻¹ was used. Undoubtedly, slow cooling (or heating) is a common way of obtaining supercooled (or superheated) states, while an excellent crystal lacks defect centres for nucleation of the new phase. There is no information about the cooling procedure of the crystals from previous studies which complies with the present data for phase II.

As mentioned before, there is a second phase transition between 60 and 40 K that leads to a twinned phase (see Fig. 4 where the characteristic splitting of the peaks is shown). The twinning is pseudo-merohedral – the metric symmetry of phase III is nearly monoclinic, however, the true symmetry is lowered to triclinic. The lost symmetry operator of the monoclinic setting, namely a 180° rotation along b*, acts as a twin operator. Slight deviations of the angles α and γ from 90° (see Table 1 and the supporting information) lead to the observed small peak splitting that is the very essence of pseudo-merohedral twinning. Intensity statistics indicate that the C-centre is retained in phase III. It means that either two twin domains are present [superspace group: C1(σ₁σ₂σ₃)0; standard setting P1(σ₁σ₂σ₃)0, No. 2.1.1.1 (Stokes et al., 2011)], or four twin domains are present [superspace group: C1(σ₁σ₂σ₃)0; standard setting P1(σ₁σ₂σ₃)0, No. 1.1.1.1 (Stokes et al., 2011)]. The latter symmetry adds inversion twinning to each of the two domains. Refinement in C1(σ₁σ₂σ₃)0 (four twin domains) diverged considerably, indicating correlated parameters due to missing symmetry. The refinement in C1(σ₁σ₂σ₃)0 (two twin domains) converged.

At the second phase transition, no major reorganization in the structure takes place. In fact, the atomic positions do not deviate much from monoclinic symmetry. For example, in Fig. 8 the modulation functions are depicted of atom S1a_1 and, symmetry-transformed, of atom S1a_2. The overlay is nearly perfect, indicating a small deviation from monoclinic symmetry in triclinic phase III. Furthermore, the modulation functions do not differ significantly from the corresponding modulation functions in phases I and II (Fig. 6).

Figure 8
t-Plots of the positional modulation of atoms S1a_1 (thin solid line) and S1a_2 (thick dashed line; symmetry transformation applied) in phase III at 40 K. The two atoms would be related by a twofold screw axis in the monoclinic phases I and II. We can see that they do not deviate much from this monoclinic symmetry. Commensurate t-sections are indicated by vertical dashed lines.

It follows that the largest deviation from monoclinic symmetry, which might induce the particular phase transition towards a twinned triclinic structure, are significant differences in the occupancy ratios for some of the disorder components previously related by symmetry (see Fig. 5).

After collecting datasets at 20 K the crystal was heated to room temperature and measured again after around 15 h. Both refinements at 298 K correspond very well to each other (see Figs. 7 and 3) demonstrating the completely reversible nature of the phase transitions. Even the occupancy values correspond surprisingly well (see Table 3), once again indicating not fully correlated disorder of the chemical entities at room temperature.

3.2. On the microscopic origin of phase transitions in crystalline Na(sac)(15/8)H₂O

The transition between phases II and III is not an unusual one as it is rather common for crystals to develop pseudo-merohedral twinning at low temperatures, resulting from lowering of the symmetry and small distortions of some high-temperature crystal structure. The much more intriguing phase transition in this system is the transformation between phases I and II.

As stated above, the structural analysis did not reveal any new chemical contacts nor a major reorganization in the coordination spheres of sodium cations. Nevertheless, minute distortions will be analyzed to better understand the reasons for this unusual phase transition.

Most sodium cations are in distorted octahedral coordination to oxygen atoms from water molecules and from saccharinate anions. But this is not true for all cations. The structure of Na(sac)(15/8)H₂O is extraordinary due to very diverse organization of the sodium cation coordination spheres. In Fig. 9 examples of several such coordination spheres are shown. In the supercell, there are 16 symmetrically independent sodium cations. Some exhibit similar coordination spheres (as per modulation), like atoms Na2 and Na6, but aside from that some are isolates, like atoms Na14, Na16, Na14′, Na16′, Na2′ (and their disorder component counterparts), with distinct coordination spheres occurring only once in the asymmetric unit.

Figure 9
Coordination spheres of selected Na atoms in the structure of Na(sac)(15/8)H₂O. Sodium cations Na2 and Na6 are octahedrally coordinated by oxygen atoms from saccharinate anions and from water molecules. Sodium atom Na2′ is an isolate (occurring once in the asymmetric unit of the supercell). It demonstrates a special case where the cation is coordinated by four oxygen atoms and two nitrogen atoms from the saccharinate anion.

There is a temperature-dependent deformation of a number of coordination spheres. Furthermore, very different behaviour can be observed for identically coordinated cations. In Fig. 10 temperature-dependent evolution of the octahedral distances (Na—O) and angles (O—Na—O) are depicted for atoms Na2(t = 0.125) and Na2(t = 0.375). In the case of Na2(t = 0.125) there is barely any variation within the 60 to 300 K temperature range covering both phases, whereas for atom Na2(t = 0.375) the distances to saccharinate O3a atoms change significantly with temperature. These effects are better analyzed on the basis of Hirshfeld surfaces of the atoms (ions), from which the fraction of surface area can be derived for each contact between a central sodium cation and its coordinating atoms. In Fig. 11, the temperature dependence is depicted for the fractions of the Hirshfeld surfaces constituting Na⋯O and Na⋯other interactions for the six Na2 atoms in the supercell. Since Na2 atoms are coordinated by oxygen atoms it is clear that the surface fraction arising from Na⋯O interactions describes energetically efficient interactions that may be considered part of the main stabilizing interactions of this particular crystal structure. For atom Na2(t = 0.125) virtually all of the Hirshfeld surface is defined by such interactions, besides it is not temperature-dependent as also indicated by the distance analysis (see Fig. 10). For atom Na2(t = 0.375), the Na⋯O contact fraction in phase I decreases with decreasing temperature, which is consistent with the disproportional increase of the distance to one of the saccharinate O3a atoms as shown in Fig. 10. Below the phase transition the Hirshfeld surface fraction of Na⋯O contacts is larger again. It can be concluded that the thermal deformation of the lattice upon cooling results in a decrease of energetically efficient intermolecular interactions between the Na2(t = 0.375) atom and a saccharinate O3a atom. This is tolerated down to T = 130 K, below which the phase transition occurs and a more efficient interaction is restored. The large fraction of Na⋯other interactions at t = 0.625 are mainly Na⋯N contacts of atom Na2′. For this isolate atom two saccharinate anions are coordinated to the sodium cation by N atoms (Fig. 9).

Figure 10
Temperature-dependent evolution of the distortions of the coordination spheres of the sodium cations Na2(t = 0.125) and Na2(t = 0.375). Distances are given for Na—O contacts and angles for O—Na—O. The geometry of the coordination sphere of cation Na2(t = 0.125) does not change significantly upon cooling nor at the phase transition between 130 and 120 K, whereas for cation Na2(t = 0.0375) a large distortion occurs involving Na2—O3a contacts.

Figure 11
Fraction of contacts defined by Na⋯O (red) and Na⋯other (grey) contacts of cations Na2, as obtained from fingerprint plots. The five bars at each t-value correspond to structures at different temperatures (from left to right: 60, 120, 130, 210 and 298 K; phase I – regular, phase II – hatched).

The role of the phase transition is surely not attributed to Na2(t 0.375) only. In Figs. S1 and S2 of the supporting information Hirshfeld surface analysis graphs are given for all sodium cations as found for structures with single-primed and double-primed disorder components. For nearly all of the sodium cations the Na⋯O contact fraction is constant or increases slightly upon cooling. For a few cations, namely, Na2(t 0.375), Na16′ and Na6(t = 0.5), it decreases in phase I and is again larger below the phase transition. Those sodium cations could be primarily attributed to the existence of this unusual phase transition between 130 and 120 K.

It is believed that the disorder ratio discrepancy between phases I and II is induced by the discontinuity of unit-cell parameters and interatomic contact distances. In such a way the environments around the disordered entities are changed significantly enough to favour a different equilibrium ratio of the disorder components.

4. Conclusions

The crystal structure of Na(sac)(15/8)H₂O is commensurately modulated in the temperature range from room temperature down to 20 K. By lowering the temperature the disordered entities tend to prefer one configuration. Besides, it occurs with an increasing concerted fashion leading to fully correlated disorder with the major component occupying close to 90% of sites. The material displays a rare, reversible phase transition between 120 and 130 K. Counter-intuitively, the disorder increases upon cooling through the phase transition. We have argued that the phase transition is induced by 3 out of 16 sodium coordination spheres being distorted upon cooling towards a state of less efficient interactions. This eventually causes a minute reorganization of the structure. This seemingly small reorganization together with the minor changes of the lattice parameters results in a different equilibrium disorder component ratio. Finally, there is a second phase transition towards triclinic symmetry with twinning commonly observed at low temperatures.

Supporting information

CCDC reference: 2048319

CIF containing crystallographic data of selected structure refinements. DOI: https://doi.org/10.1107/S2052252520015912/lt5033sup1.cif

Experimental details of diffraction experiment at all measured temperatures. DOI: https://doi.org/10.1107/S2052252520015912/lt5033sup2.pdf

Zip of CIFs from diffraction experiments at all measured temperatures. DOI: https://doi.org/10.1107/S2052252520015912/lt5033sup3.zip

Computing details top

(298K_2nd) top

Crystal data top

C₇H₄NNaO_4.875S	Z = 16
M_r = 235.2	F(000) = 1934
Monoclinic, C2/c(0β0)s0†	D_x = 1.600 Mg m⁻³
q = 0.750000b*	Synchrotron radiation, λ = 0.5 Å
a = 18.7488 Å	µ = 0.14 mm⁻¹
b = 7.1526 Å	T = 298 K
c = 29.1812 Å	Prism, colourless
β = 93.7725°	0.15 × 0.15 × 0.15 mm
V = 3904.80 Å³

† Symmetry operations: (1) x₁, x₂, x₃, x₄; (2) −x₁, x₂+1/2, −x₃+1/2, x₄+1/2; (3) −x₁, −x₂, −x₃, −x₄; (4) x₁, −x₂+1/2, x₃+1/2, −x₄+1/2; (5) x₁+1/2, x₂+1/2, x₃, x₄; (6) −x₁+1/2, x₂, −x₃+1/2, x₄+1/2; (7) −x₁+1/2, −x₂+1/2, −x₃, −x₄; (8) x₁+1/2, −x₂, x₃+1/2, −x₄+1/2.

Data collection top

Huber four-circle diffractometer	53543 independent reflections
Radiation source: synchrotron	23243 reflections with I > 3σ(I)
Si111 and Si311 monochromator	R_int = 0.110
φ scans	θ_max = 24.1°, θ_min = 1.5°
Absorption correction: empirical (using intensity measurements) SADABS, Program for Empirical Absorption Correction of Area Detector Data, G. M. Sheldrick, 1996	h = −30→30
	k = −13→13
219920 measured reflections	l = −47→47

Refinement top

Refinement on F	710 constraints
R[F² > 2σ(F²)] = 0.055	H-atom parameters constrained
wR(F²) = 0.057	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.0001F²)
S = 1.74	(Δ/σ)_max = 0.018
53543 reflections	Δρ_max = 1.10 e Å⁻³
1702 parameters	Δρ_min = −1.03 e Å⁻³
0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
S1a	−0.050506 (10)	0.77550 (3)	0.412263 (7)	0.03462 (7)
O1a	−0.09110 (3)	0.94035 (10)	0.42096 (2)	0.0518 (2)
O2a	−0.07980 (3)	0.60627 (10)	0.42972 (2)	0.0514 (2)
O3a	0.05807 (3)	0.75931 (10)	0.31398 (2)	0.0456 (2)
N1a	−0.03630 (3)	0.75781 (11)	0.35905 (2)	0.0380 (2)
C7a	0.03398 (4)	0.76937 (12)	0.35201 (3)	0.0333 (3)
S1b	−0.218788 (14)	0.78469 (4)	0.174216 (11)	0.03454 (8)	0.875
S1b'	−0.20246 (11)	0.7016 (3)	0.17559 (7)	0.03454 (8)	0.06673 (18)
S1b''	−0.17847 (10)	0.6860 (3)	0.17690 (8)	0.03454 (8)	0.05827 (18)
O1b	−0.26084 (4)	0.62370 (13)	0.17704 (3)	0.0543 (3)	0.875
O1b'	−0.2215 (4)	0.5105 (15)	0.1795 (4)	0.0543 (3)	0.06673 (18)
O1b''	−0.2012 (2)	0.8224 (6)	0.21077 (17)	0.0543 (3)	0.05827 (18)
O2b	−0.25235 (4)	0.95168 (13)	0.18673 (3)	0.0526 (3)	0.875
O2b'	−0.2475 (2)	0.8294 (5)	0.19740 (15)	0.0526 (3)	0.06673 (18)
O2b''	−0.2144 (4)	0.5042 (17)	0.1798 (4)	0.0526 (3)	0.05827 (18)
O3b	−0.02884 (4)	0.75156 (13)	0.18840 (3)	0.0500 (3)	0.875
O3b'	−0.01355 (18)	0.7979 (7)	0.16126 (17)	0.0500 (3)	0.06673 (18)
O3b''	−0.0018 (2)	0.6985 (8)	0.1336 (2)	0.0500 (3)	0.05827 (18)
N1b	−0.14481 (5)	0.75840 (15)	0.20277 (4)	0.0397 (3)	0.875
N1b'	−0.1199 (3)	0.7267 (8)	0.19205 (18)	0.0397 (3)	0.06673 (18)
N1b''	−0.0934 (3)	0.6660 (9)	0.1812 (2)	0.0397 (3)	0.05827 (18)
C7b	−0.09135 (6)	0.76611 (17)	0.17511 (4)	0.0344 (3)	0.875
C7b'	−0.0796 (3)	0.7712 (9)	0.1580 (2)	0.0344 (3)	0.06673 (18)
C7b''	−0.0658 (3)	0.7109 (10)	0.1410 (3)	0.0344 (3)	0.05827 (18)
O28w	0.09656 (6)	0.52560 (18)	0.22132 (5)	0.0666 (4)	0.9844
O28w'	0.09656 (6)	0.52560 (18)	0.22132 (5)	0.081 (2)	0.0766 (13)
O28w''	0.0917 (6)	0.5486 (15)	0.2115 (4)	0.081 (2)	0.0641 (13)
O18w	−0.09403 (7)	0.5035 (2)	0.27991 (6)	0.0631 (14)	0.8438
O18w'	−0.09403 (7)	0.5035 (2)	0.27991 (6)	0.0709 (14)	0.0759 (8)
O18w''	−0.0483 (3)	0.4694 (10)	0.2822 (2)	0.0709 (14)	0.0647 (8)
O19w'	−0.09403 (7)	0.5035 (2)	0.27991 (6)	0.069 (2)	0.0593 (12)
O19w''	−0.0941 (4)	0.4802 (10)	0.2812 (3)	0.069 (2)	0.0813 (12)
O24w	0.14876 (5)	0.78169 (16)	0.12109 (4)	0.0804 (4)	0.9844
O24w'	0.14876 (5)	0.78169 (16)	0.12109 (4)	0.0843 (13)	0.0571 (5)
O24w''	0.14579 (19)	0.8457 (6)	0.12067 (15)	0.0843 (13)	0.0835 (5)
O23w	0.23903 (8)	0.8178 (2)	0.27705 (6)	0.0498 (6)	0.8438
Na6	0.19801 (5)	0.81772 (14)	0.19782 (4)	0.0429 (4)	0.75
Na2	0.00512 (12)	0.6821 (4)	0.25177 (9)	0.0616 (9)	0.625
Na2'	−0.10489 (11)	0.7700 (3)	0.28289 (7)	0.0511 (8)	0.0638 (3)
Na2''	−0.03791 (13)	0.7789 (4)	0.25506 (9)	0.0690 (11)	0.0612 (3)
Na16'	0.1363 (4)	0.703 (5)	0.2648 (4)	0.061 (4)	0.045 (4)
Na16''	0.14067 (18)	0.810 (3)	0.26929 (13)	0.066 (3)	0.080 (4)
Na16	0.14999 (5)	0.77410 (15)	0.27691 (3)	0.0441 (4)	0.125
Na14'	0.09421 (11)	0.9779 (3)	0.14957 (8)	0.0405 (8)	0.0530 (3)
Na14''	0.10949 (8)	0.5621 (3)	0.14944 (6)	0.0461 (7)	0.0720 (3)
Na14	0.08990 (4)	0.55839 (14)	0.15811 (3)	0.0391 (3)	0.125
C1a	0.03916 (3)	0.80417 (10)	0.43286 (2)	0.0306 (8)
C2a	0.07964 (5)	0.79851 (16)	0.39559 (4)	0.0301 (8)
C3a	0.15256 (6)	0.81940 (18)	0.40119 (4)	0.0390 (9)
C4a	0.18268 (6)	0.84604 (19)	0.44521 (4)	0.0470 (8)
C5a	0.14134 (6)	0.85227 (19)	0.48221 (4)	0.0482 (8)
C6a	0.06809 (5)	0.83086 (17)	0.47693 (4)	0.0407 (9)
H1c3a	0.181657	0.815595	0.375343	0.0478 (18)
H1c4a	0.233539	0.860463	0.44996	0.0604 (16)
H1c5a	0.163753	0.871885	0.512362	0.0628 (16)
H1c6a	0.038824	0.834426	0.502704	0.0505 (19)
C1b	−0.18671 (6)	0.8083 (5)	0.12009 (3)	0.0306 (13)	0.875
C2b	−0.11396 (7)	0.7949 (5)	0.12617 (4)	0.0305 (13)	0.875
C3b	−0.07255 (7)	0.8122 (9)	0.08926 (5)	0.0421 (14)	0.875
C4b	−0.10682 (8)	0.8429 (5)	0.04655 (4)	0.0516 (13)	0.875
C5b	−0.17984 (8)	0.8551 (5)	0.04096 (4)	0.0536 (13)	0.875
C6b	−0.22186 (6)	0.8385 (9)	0.07785 (5)	0.0445 (15)	0.875
H1c3b	−0.021409	0.803194	0.093027	0.062 (3)	0.875
H1c4b	−0.078966	0.855887	0.02028	0.076 (3)	0.875
H1c5b	−0.202172	0.87561	0.010825	0.080 (3)	0.875
H1c6b	−0.273002	0.847547	0.07423	0.066 (3)	0.875
C1c	−0.1924 (2)	0.7660 (12)	0.11705 (10)	0.0306 (13)	0.06673 (18)
C2c	−0.1211 (2)	0.7963 (11)	0.11333 (11)	0.0305 (13)	0.06673 (18)
C3c	−0.09645 (19)	0.852 (2)	0.07217 (14)	0.0421 (13)	0.06673 (18)
C4c	−0.1459 (2)	0.8759 (11)	0.03538 (11)	0.0516 (12)	0.06673 (18)
C5c	−0.2173 (2)	0.8441 (12)	0.03959 (11)	0.0536 (12)	0.06673 (18)
C6c	−0.24249 (19)	0.788 (2)	0.08083 (14)	0.0445 (14)	0.06673 (18)
H1c3c	−0.046482	0.874135	0.069073	0.062 (3)	0.06673 (18)
H1c4c	−0.129943	0.915375	0.006323	0.076 (2)	0.06673 (18)
H1c5c	−0.250309	0.860839	0.013361	0.080 (2)	0.06673 (18)
H1c6c	−0.292423	0.766534	0.084072	0.066 (3)	0.06673 (18)
C1d	−0.1877 (2)	0.7716 (10)	0.12167 (13)	0.0306 (13)	0.05827 (18)
C2d	−0.1215 (2)	0.7810 (10)	0.10473 (13)	0.0305 (13)	0.05827 (18)
C3d	−0.11431 (18)	0.8399 (16)	0.06044 (16)	0.0421 (13)	0.05827 (18)
C4d	−0.1756 (2)	0.8880 (10)	0.03421 (13)	0.0516 (12)	0.05827 (18)
C5d	−0.2416 (2)	0.8769 (10)	0.05160 (13)	0.0536 (12)	0.05827 (18)
C6d	−0.24932 (18)	0.8185 (16)	0.09610 (16)	0.0445 (14)	0.05827 (18)
H1c3d	−0.068173	0.847295	0.048108	0.062 (3)	0.05827 (18)
H1c4d	−0.171883	0.929943	0.003211	0.076 (2)	0.05827 (18)
H1c5d	−0.283304	0.91044	0.032488	0.080 (2)	0.05827 (18)
H1c6d	−0.295362	0.811079	0.108564	0.066 (3)	0.05827 (18)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
S1a	0.03209 (9)	0.04341 (14)	0.02864 (11)	−0.00138 (9)	0.00402 (8)	−0.00390 (10)
O1a	0.0444 (3)	0.0616 (5)	0.0494 (4)	0.0175 (3)	0.0038 (3)	−0.0090 (4)
O2a	0.0552 (4)	0.0568 (5)	0.0432 (4)	−0.0198 (3)	0.0114 (3)	−0.0012 (3)
O3a	0.0453 (3)	0.0645 (5)	0.0278 (3)	−0.0028 (3)	0.0082 (3)	−0.0016 (3)
N1a	0.0340 (3)	0.0537 (5)	0.0263 (4)	−0.0030 (3)	0.0023 (3)	−0.0039 (3)
C7a	0.0383 (4)	0.0334 (5)	0.0282 (4)	0.0000 (4)	0.0024 (3)	0.0002 (4)
S1b	0.03476 (13)	0.03189 (13)	0.03795 (14)	0.00198 (12)	0.00978 (12)	0.00185 (11)
S1b'	0.03476 (13)	0.03189 (13)	0.03795 (14)	0.00198 (12)	0.00978 (12)	0.00185 (11)
S1b''	0.03476 (13)	0.03189 (13)	0.03795 (14)	0.00198 (12)	0.00978 (12)	0.00185 (11)
O1b	0.0524 (5)	0.0446 (6)	0.0678 (6)	−0.0104 (4)	0.0191 (4)	0.0103 (5)
O1b'	0.0524 (5)	0.0446 (6)	0.0678 (6)	−0.0104 (4)	0.0191 (4)	0.0103 (5)
O1b''	0.0524 (5)	0.0446 (6)	0.0678 (6)	−0.0104 (4)	0.0191 (4)	0.0103 (5)
O2b	0.0560 (5)	0.0437 (5)	0.0601 (6)	0.0134 (4)	0.0196 (4)	−0.0060 (4)
O2b'	0.0560 (5)	0.0437 (5)	0.0601 (6)	0.0134 (4)	0.0196 (4)	−0.0060 (4)
O2b''	0.0560 (5)	0.0437 (5)	0.0601 (6)	0.0134 (4)	0.0196 (4)	−0.0060 (4)
O3b	0.0340 (3)	0.0569 (6)	0.0576 (6)	0.0039 (3)	−0.0094 (3)	0.0023 (4)
O3b'	0.0340 (3)	0.0569 (6)	0.0576 (6)	0.0039 (3)	−0.0094 (3)	0.0023 (4)
O3b''	0.0340 (3)	0.0569 (6)	0.0576 (6)	0.0039 (3)	−0.0094 (3)	0.0023 (4)
N1b	0.0418 (5)	0.0459 (6)	0.0309 (5)	0.0017 (4)	−0.0006 (4)	0.0052 (4)
N1b'	0.0418 (5)	0.0459 (6)	0.0309 (5)	0.0017 (4)	−0.0006 (4)	0.0052 (4)
N1b''	0.0418 (5)	0.0459 (6)	0.0309 (5)	0.0017 (4)	−0.0006 (4)	0.0052 (4)
C7b	0.0344 (5)	0.0296 (6)	0.0384 (7)	0.0005 (4)	−0.0040 (4)	−0.0012 (5)
C7b'	0.0344 (5)	0.0296 (6)	0.0384 (7)	0.0005 (4)	−0.0040 (4)	−0.0012 (5)
C7b''	0.0344 (5)	0.0296 (6)	0.0384 (7)	0.0005 (4)	−0.0040 (4)	−0.0012 (5)
O28w	0.0661 (6)	0.0605 (7)	0.0741 (7)	0.0032 (5)	0.0099 (5)	0.0013 (6)
O28w'	0.079 (3)	0.061 (3)	0.099 (6)	0.004 (2)	−0.029 (4)	−0.012 (3)
O28w''	0.079 (3)	0.061 (3)	0.099 (6)	0.004 (2)	−0.029 (4)	−0.012 (3)
O18w	0.073 (2)	0.055 (3)	0.063 (3)	−0.0119 (18)	0.0128 (18)	−0.008 (2)
O18w'	0.055 (3)	0.0767 (19)	0.081 (3)	0.009 (3)	0.005 (3)	−0.0082 (18)
O18w''	0.055 (3)	0.0767 (19)	0.081 (3)	0.009 (3)	0.005 (3)	−0.0082 (18)
O19w'	0.069 (4)	0.063 (2)	0.071 (4)	−0.003 (3)	−0.017 (3)	−0.001 (2)
O19w''	0.069 (4)	0.063 (2)	0.071 (4)	−0.003 (3)	−0.017 (3)	−0.001 (2)
O24w	0.0956 (7)	0.0671 (8)	0.0756 (8)	0.0027 (6)	−0.0158 (6)	0.0035 (6)
O24w'	0.0763 (16)	0.074 (3)	0.100 (2)	0.000 (2)	−0.0160 (16)	0.012 (3)
O24w''	0.0763 (16)	0.074 (3)	0.100 (2)	0.000 (2)	−0.0160 (16)	0.012 (3)
O23w	0.0509 (9)	0.0506 (12)	0.0485 (12)	−0.0001 (8)	0.0078 (8)	−0.0024 (10)
Na6	0.0394 (5)	0.0466 (7)	0.0427 (7)	0.0062 (4)	0.0026 (4)	−0.0027 (5)
Na2	0.0417 (12)	0.0765 (18)	0.0657 (17)	−0.0018 (11)	−0.0025 (11)	0.0244 (13)
Na2'	0.0693 (15)	0.0433 (14)	0.0382 (13)	−0.0023 (10)	−0.0154 (10)	−0.0028 (10)
Na2''	0.0653 (16)	0.082 (2)	0.0567 (18)	−0.0265 (13)	−0.0207 (13)	0.0016 (14)
Na16'	0.036 (2)	0.107 (13)	0.041 (3)	0.007 (3)	0.004 (2)	0.020 (4)
Na16''	0.0410 (11)	0.110 (7)	0.0473 (14)	−0.0059 (19)	0.0163 (10)	−0.005 (2)
Na16	0.0365 (5)	0.0593 (7)	0.0369 (6)	−0.0053 (4)	0.0063 (4)	0.0032 (5)
Na14'	0.0358 (12)	0.0466 (17)	0.0385 (15)	−0.0042 (10)	−0.0034 (10)	0.0076 (12)
Na14''	0.0344 (9)	0.0588 (14)	0.0446 (12)	0.0032 (8)	−0.0028 (8)	0.0019 (10)
Na14	0.0346 (5)	0.0452 (6)	0.0369 (6)	0.0067 (4)	−0.0019 (4)	−0.0013 (5)
C1a	0.0347 (3)	0.027 (2)	0.0296 (4)	0.0009 (6)	0.0011 (3)	−0.0018 (6)
C2a	0.0347 (3)	0.026 (2)	0.0296 (4)	0.0005 (6)	0.0011 (3)	−0.0003 (6)
C3a	0.0343 (4)	0.039 (3)	0.0444 (3)	0.0002 (6)	0.0041 (3)	−0.0002 (6)
C4a	0.0359 (3)	0.049 (2)	0.0551 (4)	−0.0002 (5)	−0.0083 (2)	−0.0054 (6)
C5a	0.0499 (3)	0.052 (2)	0.0406 (4)	0.0030 (6)	−0.0131 (2)	−0.0096 (6)
C6a	0.0487 (4)	0.043 (3)	0.0297 (3)	0.0038 (6)	−0.0007 (3)	−0.0060 (6)
H1c3a	0.0408 (7)	0.048 (5)	0.0558 (5)	0.0014 (13)	0.0143 (5)	0.0032 (12)
H1c4a	0.0366 (6)	0.062 (5)	0.0807 (7)	−0.0011 (11)	−0.0129 (4)	−0.0063 (12)
H1c5a	0.0685 (6)	0.069 (5)	0.0474 (7)	0.0058 (11)	−0.0240 (4)	−0.0150 (12)
H1c6a	0.0650 (7)	0.056 (6)	0.0310 (5)	0.0075 (13)	0.0061 (6)	−0.0065 (12)
C1b	0.0326 (5)	0.024 (4)	0.0354 (4)	−0.0008 (6)	0.0019 (3)	0.0003 (7)
C2b	0.0327 (6)	0.025 (4)	0.0341 (4)	−0.0003 (6)	0.0016 (3)	−0.0006 (7)
C3b	0.0417 (3)	0.038 (4)	0.0477 (6)	−0.0012 (5)	0.0144 (3)	−0.0030 (8)
C4b	0.0745 (5)	0.045 (4)	0.0372 (4)	−0.0014 (6)	0.0186 (3)	−0.0008 (6)
C5b	0.0777 (5)	0.049 (4)	0.0326 (4)	0.0029 (6)	−0.0061 (3)	0.0018 (7)
C6b	0.0449 (3)	0.042 (4)	0.0447 (7)	0.0026 (5)	−0.0105 (3)	0.0006 (8)
H1c3b	0.0409 (3)	0.070 (9)	0.0770 (14)	−0.0003 (8)	0.0215 (4)	−0.0042 (17)
H1c4b	0.1092 (10)	0.075 (7)	0.0482 (6)	−0.0026 (13)	0.0387 (6)	0.0007 (12)
H1c5b	0.1166 (10)	0.085 (8)	0.0367 (6)	0.0073 (14)	−0.0180 (7)	0.0059 (12)
H1c6b	0.0460 (3)	0.076 (9)	0.0719 (14)	0.0061 (8)	−0.0205 (4)	0.0018 (18)
C1c	0.0325 (6)	0.024 (4)	0.0354 (5)	0.0011 (8)	0.0026 (4)	−0.0009 (9)
C2c	0.0323 (6)	0.025 (4)	0.0340 (5)	0.0012 (8)	0.0023 (4)	−0.0017 (9)
C3c	0.0475 (4)	0.038 (4)	0.0422 (7)	−0.0015 (7)	0.0148 (3)	−0.0005 (10)
C4c	0.0777 (5)	0.045 (4)	0.0323 (4)	0.0049 (8)	0.0095 (4)	0.0027 (9)
C5c	0.0682 (5)	0.052 (4)	0.0382 (5)	0.0099 (8)	−0.0138 (4)	−0.0011 (9)
C6c	0.0380 (4)	0.044 (4)	0.0500 (7)	0.0033 (8)	−0.0086 (3)	−0.0036 (11)
H1c3c	0.0524 (4)	0.068 (8)	0.0680 (15)	−0.0084 (14)	0.0272 (5)	0.001 (2)
H1c4c	0.1189 (11)	0.074 (7)	0.0374 (7)	0.0050 (16)	0.0218 (7)	0.0104 (17)
H1c5c	0.0971 (11)	0.090 (7)	0.0497 (7)	0.0164 (16)	−0.0316 (7)	0.0011 (17)
H1c6c	0.0363 (4)	0.078 (9)	0.0810 (15)	−0.0002 (14)	−0.0121 (5)	−0.004 (2)
C1d	0.0330 (5)	0.024 (4)	0.0349 (6)	−0.0005 (6)	0.0031 (4)	−0.0018 (11)
C2d	0.0326 (5)	0.025 (4)	0.0337 (5)	−0.0003 (6)	0.0025 (4)	−0.0024 (11)
C3d	0.0527 (4)	0.039 (4)	0.0358 (7)	−0.0038 (5)	0.0111 (4)	−0.0012 (12)
C4d	0.0771 (5)	0.044 (4)	0.0322 (5)	0.0014 (6)	−0.0039 (3)	0.0025 (11)
C5d	0.0579 (5)	0.050 (4)	0.0499 (6)	0.0088 (6)	−0.0192 (4)	−0.0009 (11)
C6d	0.0337 (4)	0.043 (4)	0.0554 (7)	0.0036 (6)	−0.0037 (4)	−0.0039 (13)
H1c3d	0.0647 (5)	0.070 (8)	0.0538 (14)	−0.0077 (10)	0.0276 (7)	0.001 (3)
H1c4d	0.1208 (10)	0.073 (7)	0.0341 (9)	0.0018 (13)	−0.0025 (7)	0.011 (2)
H1c5d	0.0767 (10)	0.085 (7)	0.0737 (10)	0.0186 (13)	−0.0381 (7)	0.002 (2)
H1c6d	0.0326 (5)	0.077 (9)	0.0868 (15)	0.0047 (10)	0.0028 (7)	−0.004 (3)

Geometric parameters (Å, º) top

	Average	Minimum	Maximum
S1a—O1a	1.439 (4)	1.436 (4)	1.441 (4)
S1a—O2a	1.438 (4)	1.434 (4)	1.442 (4)
S1a—N1a	1.604 (4)	1.600 (4)	1.607 (4)
S1a—C7a	2.452 (5)	2.442 (5)	2.457 (5)
S1a—C1a	1.766 (2)	1.762 (2)	1.768 (2)
S1a—C2a	2.531 (2)	2.527 (2)	2.535 (2)
S1a—C6a	2.858 (2)	2.850 (2)	2.871 (2)
O1a—O2a	2.413 (5)	2.408 (5)	2.416 (5)
O1a—N1a	2.518 (5)	2.504 (5)	2.526 (5)
O1a—C1a	2.638 (4)	2.627 (4)	2.643 (4)
O1a—H1c5aⁱ	2.800 (5)	2.543 (5)	2.934 (5)
O1a—H1c6aⁱ	2.997 (5)	2.741 (5)	3.485 (5)
O1a—H1c6bⁱⁱ	2.621 (4)	2.426 (4)	2.788 (4)
O1a—O24w1ⁱⁱⁱ	2.860 (6)	2.852 (7)	2.873 (7)
O1a—O24w'1ⁱⁱⁱ	2.765 (7)	2.765 (7)	2.765 (7)
O1a—Na14''1ⁱⁱⁱ	2.411 (4)	2.411 (4)	2.411 (4)
O2a—N1a	2.518 (5)	2.502 (5)	2.524 (5)
O2a—C1a	2.646 (4)	2.641 (4)	2.650 (4)
O2a—H1c6bⁱⁱ	3.328 (4)	2.901 (5)	3.595 (5)
O2a—O24w1^iv	2.929 (6)	2.884 (7)	2.958 (7)
O2a—O24w''1^iv	2.844 (5)	2.844 (5)	2.844 (5)
O2a—Na14'1^iv	2.471 (4)	2.471 (4)	2.471 (4)
O2a—H1c3b1^iv	3.098 (5)	2.885 (6)	3.226 (6)
O2a—H1c4b1^v	2.799 (5)	2.530 (5)	2.945 (5)
O2a—H1c3c1^iv	2.680 (3)	2.680 (3)	2.680 (3)
O3a—N1a	2.280 (5)	2.266 (5)	2.290 (5)
O3a—C7a	1.231 (6)	1.226 (6)	1.233 (6)
O3a—O28w	3.340 (7)	2.990 (8)	3.625 (8)
O3a—O28w'	2.960 (8)	2.960 (8)	2.960 (8)
O3a—O23w	3.261 (5)	2.785 (5)	4.150 (5)
O3a—Na2	2.457 (6)	2.446 (6)	2.468 (6)
O3a—Na16	2.227 (3)	2.227 (3)	2.227 (3)
O3a—C2a	2.415 (4)	2.404 (4)	2.425 (4)
O3a—H1c3a	2.870 (4)	2.858 (4)	2.885 (4)
O3a—Na21ⁱⁱⁱ	3.118 (7)	2.531 (7)	4.067 (7)
N1a—C7a	1.354 (5)	1.348 (5)	1.360 (5)
N1a—O18w	2.940 (8)	2.837 (8)	3.013 (8)
N1a—C1a	2.529 (4)	2.525 (4)	2.531 (4)
N1a—C2a	2.382 (4)	2.375 (4)	2.386 (4)
N1a—O28w1ⁱⁱⁱ	3.149 (7)	2.828 (7)	3.405 (7)
N1a—Na14'1^iv	2.765 (4)	2.765 (4)	2.765 (4)
N1a—Na14''1ⁱⁱⁱ	2.955 (4)	2.955 (4)	2.955 (4)
C7a—C1a	2.377 (5)	2.373 (5)	2.379 (5)
C7a—C2a	1.506 (5)	1.498 (5)	1.513 (5)
C7a—C3a	2.598 (5)	2.596 (5)	2.604 (5)
C7a—H1c3a	2.834 (5)	2.831 (5)	2.838 (5)
S1b—O1b	1.435 (4)	1.429 (4)	1.439 (4)
S1b—O2b	1.440 (4)	1.430 (4)	1.450 (4)
S1b—N1b	1.609 (4)	1.598 (4)	1.616 (4)
S1b—C7b	2.438 (5)	2.431 (5)	2.443 (5)
S1b—C1b	1.755 (3)	1.740 (3)	1.764 (3)
S1b—C2b	2.526 (3)	2.513 (3)	2.534 (3)
S1b—C6b	2.855 (4)	2.847 (4)	2.870 (4)
O1b—O2b	2.419 (5)	2.415 (5)	2.422 (5)
O1b—N1b	2.509 (5)	2.494 (5)	2.526 (5)
O1b—C1b	2.639 (5)	2.623 (5)	2.648 (5)
O1b—O24w''1^vi	2.740 (6)	2.740 (6)	2.740 (6)
O1b—O23w1^iv	3.129 (6)	2.797 (8)	3.649 (8)
O1b—Na61^vi	2.918 (5)	2.384 (5)	3.922 (5)
O1b—Na16''1^iv	2.603 (13)	2.603 (13)	2.603 (13)
O1b—Na14'1^vi	2.542 (4)	2.542 (4)	2.542 (4)
O1b—H1c3a1^iv	3.223 (5)	2.588 (6)	3.728 (6)
O2b—N1b	2.515 (5)	2.500 (6)	2.531 (6)
O2b—C1b	2.629 (5)	2.621 (5)	2.639 (5)
O2b—O28w1^vii	3.159 (6)	2.871 (7)	3.475 (7)
O2b—O24w'1^vii	2.764 (7)	2.764 (7)	2.764 (7)
O2b—O23w1^vii	3.751 (6)	2.989 (8)	4.718 (8)
O2b—O23w1ⁱⁱⁱ	2.986 (6)	2.817 (8)	3.207 (8)
O2b—Na61^vii	2.840 (5)	2.337 (5)	3.690 (5)
O2b—Na16'1ⁱⁱⁱ	2.22 (2)	2.22 (2)	2.22 (2)
O2b—Na16''1ⁱⁱⁱ	2.578 (16)	2.578 (16)	2.578 (16)
O2b—Na14''1^vii	2.472 (4)	2.472 (4)	2.472 (4)
O2b—H1c3a1ⁱⁱⁱ	3.438 (5)	2.858 (6)	4.181 (6)
O3b—N1b	2.282 (5)	2.276 (6)	2.287 (6)
O3b—C7b	1.238 (5)	1.234 (6)	1.241 (6)
O3b—O28w	3.203 (7)	2.976 (7)	3.387 (7)
O3b—O28w'	2.666 (7)	2.666 (7)	2.666 (7)
O3b—O28w''	2.789 (11)	2.789 (11)	2.789 (11)
O3b—Na2	2.350 (6)	2.333 (6)	2.367 (6)
O3b—Na14	2.378 (4)	2.378 (4)	2.378 (4)
O3b—C2b	2.386 (4)	2.379 (5)	2.397 (5)
O3b—C3b	3.006 (5)	2.997 (5)	3.020 (5)
O3b—H1c3b	2.835 (6)	2.819 (6)	2.844 (6)
O3b—O18w1ⁱⁱⁱ	3.198 (8)	2.801 (10)	3.450 (10)
O3b—O19w'1ⁱⁱⁱ	2.671 (10)	2.671 (10)	2.671 (10)
O3b—O19w''1ⁱⁱⁱ	2.931 (8)	2.931 (8)	2.931 (8)
O3b—Na21ⁱⁱⁱ	2.925 (7)	2.361 (7)	4.026 (7)
N1b—C7b	1.345 (6)	1.342 (7)	1.349 (7)
N1b—O18w	3.005 (9)	2.894 (9)	3.112 (9)
N1b—O18w'	2.816 (8)	2.816 (8)	2.816 (8)
N1b—C1b	2.529 (5)	2.528 (5)	2.532 (5)
N1b—C2b	2.375 (5)	2.366 (5)	2.383 (5)
N1b—O28w1ⁱⁱⁱ	3.060 (7)	2.973 (7)	3.246 (7)
C7b—C1b	2.367 (5)	2.363 (6)	2.372 (6)
C7b—C2b	1.487 (6)	1.478 (6)	1.501 (6)
C7b—C3b	2.588 (6)	2.582 (6)	2.597 (6)
C7b—H1c3b	2.838 (6)	2.828 (7)	2.847 (7)
O28w—Na6	2.446 (7)	2.384 (7)	2.508 (7)
O28w—Na2	2.442 (8)	2.401 (8)	2.483 (8)
O28w—Na16	2.603 (6)	2.603 (6)	2.603 (6)
O28w—Na14	2.367 (7)	2.367 (7)	2.367 (7)
O28w—N1a1^iv	3.191 (7)	2.881 (8)	3.634 (8)
O28w—N1b1^iv	2.981 (8)	2.830 (8)	3.086 (8)
O28w—Na21^iv	3.805 (9)	2.949 (9)	4.468 (9)
O28w'—O28w''	0.741 (13)	0.741 (13)	0.741 (13)
O28w'—O18w''	2.985 (10)	2.985 (10)	2.985 (10)
O28w'—Na6	2.737 (7)	2.737 (7)	2.737 (7)
O28w'—Na2'1^iv	2.358 (7)	2.358 (7)	2.358 (7)
O28w'—Na2''1^iv	2.357 (7)	2.357 (7)	2.357 (7)
O28w''—Na6	2.530 (11)	2.530 (11)	2.530 (11)
O28w''—N1a1^iv	2.942 (11)	2.942 (11)	2.942 (11)
O28w''—O2b1^viii	2.838 (12)	2.838 (12)	2.838 (12)
O28w''—Na2'1^iv	2.013 (11)	2.013 (11)	2.013 (11)
O28w''—Na2''1^iv	2.413 (11)	2.413 (11)	2.413 (11)
O18w—Na2	2.387 (8)	2.362 (8)	2.412 (8)
O18w—Na61^iv	2.429 (8)	2.340 (8)	2.545 (8)
O18w—Na21^iv	3.755 (10)	2.502 (10)	4.401 (10)
O18w'—O18w''	0.676 (9)	0.676 (9)	0.676 (9)
O18w'—O3b'1^iv	2.845 (8)	2.845 (8)	2.845 (8)
O18w'—Na2''1^iv	2.835 (7)	2.835 (7)	2.835 (7)
O18w'—Na16'1^iv	2.44 (3)	2.44 (3)	2.44 (3)
O18w'—Na16''1^iv	1.999 (15)	1.999 (15)	1.999 (15)
O18w'—Na14'1^iv	2.279 (8)	2.279 (8)	2.279 (8)
O18w''—O3b'1^iv	2.307 (8)	2.307 (8)	2.307 (8)
O18w''—Na2''1^iv	2.425 (7)	2.425 (7)	2.425 (7)
O18w''—Na16'1^iv	2.81 (3)	2.81 (3)	2.81 (3)
O18w''—Na16''1^iv	2.491 (12)	2.491 (12)	2.491 (12)
O18w''—Na14'1^iv	2.222 (8)	2.222 (8)	2.222 (8)
O24w—Na6	2.371 (6)	2.342 (6)	2.386 (6)
O24w—Na14	2.369 (6)	2.369 (6)	2.369 (6)
O24w—H1c3aⁱⁱⁱ	3.213 (5)	2.948 (5)	3.548 (5)
O24w—H1c3b	3.266 (5)	2.947 (5)	3.492 (5)
O24w—O1a1^iv	3.002 (6)	2.837 (7)	3.374 (7)
O24w—O2a1ⁱⁱⁱ	2.920 (6)	2.810 (6)	2.987 (6)
O24w—O1b1	3.188 (6)	2.956 (7)	3.473 (7)
O23w—Na6	2.455 (5)	2.437 (6)	2.470 (6)
O23w—Na6ⁱⁱⁱ	2.404 (5)	2.382 (5)	2.426 (5)
O23w—Na16ⁱⁱⁱ	2.385 (4)	2.385 (4)	2.385 (4)
O23w—H1c3a	2.947 (5)	2.671 (6)	3.299 (6)
O23w—O1b1ⁱⁱⁱ	3.303 (6)	2.898 (6)	3.524 (6)
O23w—O1b''1^iv	2.803 (7)	2.803 (7)	2.803 (7)
O23w—O2b1^iv	3.254 (6)	2.834 (6)	3.674 (6)
O23w—O2b'1^iv	2.808 (6)	2.808 (6)	2.808 (6)
Na6—O1b1	3.070 (5)	2.415 (5)	3.726 (5)
Na6—O1b'1	2.505 (10)	2.505 (10)	2.505 (10)
Na6—O2b1^viii	2.393 (5)	2.344 (5)	2.443 (5)
Na6—O2b''1	2.577 (10)	2.577 (10)	2.577 (10)
Na6—O18w1ⁱⁱⁱ	2.382 (8)	2.339 (10)	2.419 (10)
Na2—O3a1^iv	2.600 (6)	2.599 (6)	2.600 (6)
Na2—O3b1^iv	2.395 (6)	2.383 (6)	2.408 (6)
Na16—O1b'1ⁱⁱⁱ	2.461 (10)	2.461 (10)	2.461 (10)
Na16—O2b1^iv	2.520 (4)	2.520 (4)	2.520 (4)
Na16—O2b''1ⁱⁱⁱ	2.358 (11)	2.358 (11)	2.358 (11)
Na16—O19w'1ⁱⁱⁱ	2.384 (9)	2.384 (9)	2.384 (9)
Na16—O19w''1ⁱⁱⁱ	2.431 (7)	2.431 (7)	2.431 (7)
Na14—O1a1^iv	2.520 (4)	2.520 (4)	2.520 (4)
Na14—N1a1^iv	2.752 (4)	2.752 (4)	2.752 (4)
Na14—O2b1^viii	2.418 (3)	2.418 (3)	2.418 (3)
C1a—C2a	1.371 (3)	1.368 (3)	1.372 (3)
C1a—C3a	2.382 (3)	2.376 (3)	2.390 (3)
C1a—C4a	2.717 (3)	2.708 (3)	2.731 (3)
C1a—C5a	2.353 (3)	2.347 (3)	2.365 (3)
C1a—C6a	1.380 (3)	1.378 (3)	1.384 (3)
C1a—H1c6a	2.056 (3)	2.053 (3)	2.058 (3)
C2a—C3a	1.379 (3)	1.374 (3)	1.386 (3)
C2a—C4a	2.370 (3)	2.363 (3)	2.381 (3)
C2a—C5a	2.746 (3)	2.740 (3)	2.753 (3)
C2a—C6a	2.415 (3)	2.412 (3)	2.417 (3)
C2a—H1c3a	2.048 (4)	2.043 (4)	2.055 (4)
C3a—C4a	1.386 (3)	1.384 (3)	1.390 (3)
C3a—C5a	2.405 (3)	2.402 (3)	2.407 (3)
C3a—C6a	2.810 (3)	2.806 (3)	2.813 (3)
C3a—H1c3a	0.962 (4)	0.961 (4)	0.963 (4)
C3a—H1c4a	2.040 (3)	2.034 (3)	2.049 (3)
C4a—C5a	1.374 (3)	1.372 (3)	1.376 (3)
C4a—C6a	2.404 (3)	2.398 (3)	2.411 (3)
C4a—H1c3a	2.055 (3)	2.052 (3)	2.057 (3)
C4a—H1c4a	0.963 (3)	0.960 (3)	0.968 (3)
C4a—H1c5a	2.028 (4)	2.026 (4)	2.030 (4)
C5a—C6a	1.385 (3)	1.380 (3)	1.392 (3)
C5a—H1c4a	2.028 (3)	2.023 (3)	2.034 (3)
C5a—H1c5a	0.963 (3)	0.961 (4)	0.966 (4)
C5a—H1c6a	2.060 (4)	2.054 (4)	2.067 (4)
C6a—H1c5a	2.039 (3)	2.032 (3)	2.049 (3)
C6a—H1c6a	0.962 (4)	0.961 (4)	0.963 (4)
H1c3a—H1c4a	2.355 (4)	2.351 (4)	2.362 (4)
H1c3a—O1b'1ⁱⁱⁱ	2.612 (12)	2.612 (12)	2.612 (12)
H1c3a—O2b1^iv	3.340 (5)	2.907 (5)	3.600 (5)
H1c3a—O2b''1ⁱⁱⁱ	2.547 (12)	2.547 (12)	2.547 (12)
H1c4a—H1c5a	2.318 (4)	2.315 (4)	2.321 (4)
H1c4a—H1c5b^ix	2.820 (5)	2.704 (5)	2.920 (5)
H1c4a—H1c5a1^x	3.071 (6)	2.759 (6)	3.497 (6)
H1c5a—H1c6a	2.363 (4)	2.356 (4)	2.376 (4)
H1c5a—H1c5b^ix	3.145 (5)	2.724 (5)	3.895 (5)
H1c5a—H1c6b^ix	2.948 (5)	2.758 (6)	3.221 (6)
H1c5a—H1c4a1^x	3.009 (5)	2.784 (5)	3.186 (5)
H1c6a—H1c6aⁱ	2.819 (5)	2.769 (6)	2.898 (6)
H1c6a—H1c3b1^v	3.313 (5)	2.737 (6)	3.658 (6)
H1c6a—H1c4b1^v	2.638 (5)	2.560 (6)	2.707 (6)
H1c6a—H1c3c1^v	2.563 (3)	2.563 (3)	2.563 (3)
H1c6a—H1c3d1^v	2.326 (3)	2.326 (3)	2.326 (3)
C1b—C2b	1.384 (4)	1.370 (4)	1.393 (4)
C1b—C3b	2.406 (4)	2.377 (4)	2.425 (4)
C1b—C4b	2.733 (4)	2.708 (4)	2.753 (4)
C1b—C5b	2.359 (4)	2.348 (4)	2.371 (4)
C1b—C6b	1.384 (4)	1.379 (4)	1.391 (4)
C1b—H1c6b	2.068 (4)	2.056 (4)	2.073 (4)
C2b—C3b	1.387 (4)	1.374 (4)	1.397 (4)
C2b—C4b	2.375 (4)	2.364 (4)	2.387 (4)
C2b—C5b	2.753 (4)	2.743 (4)	2.767 (4)
C2b—C6b	2.431 (4)	2.415 (4)	2.439 (4)
C2b—H1c3b	2.067 (4)	2.043 (4)	2.084 (4)
C3b—C4b	1.390 (4)	1.385 (4)	1.397 (4)
C3b—C5b	2.421 (4)	2.405 (4)	2.429 (4)
C3b—C6b	2.839 (3)	2.809 (4)	2.858 (4)
C3b—H1c3b	0.972 (3)	0.962 (3)	0.979 (3)
C3b—H1c4b	2.044 (4)	2.035 (4)	2.055 (4)
C4b—C5b	1.388 (4)	1.373 (4)	1.397 (4)
C4b—C6b	2.427 (4)	2.399 (4)	2.447 (4)
C4b—H1c3b	2.067 (4)	2.055 (4)	2.072 (4)
C4b—H1c4b	0.969 (4)	0.960 (4)	0.976 (4)
C4b—H1c5b	2.043 (4)	2.028 (4)	2.051 (4)
C5b—C6b	1.393 (4)	1.381 (5)	1.404 (5)
C5b—H1c4b	2.049 (5)	2.024 (5)	2.065 (5)
C5b—H1c5b	0.966 (4)	0.962 (4)	0.971 (4)
C5b—H1c6b	2.079 (4)	2.055 (4)	2.096 (4)
C5b—H1c5c1^xi	2.727 (3)	2.727 (3)	2.727 (3)
C6b—H1c5b	2.045 (4)	2.033 (5)	2.054 (5)
C6b—H1c6b	0.972 (3)	0.962 (3)	0.979 (3)
C6b—H1c5c1^xi	2.989 (4)	2.989 (4)	2.989 (4)
H1c3b—H1c4b	2.362 (5)	2.353 (5)	2.373 (5)
H1c3b—O2a1ⁱⁱⁱ	3.090 (5)	2.790 (5)	3.443 (5)
H1c3b—H1c6a1^xii	3.102 (5)	2.447 (5)	3.750 (5)
H1c4b—H1c5b	2.342 (5)	2.317 (5)	2.357 (5)
H1c4b—O2a1^xii	2.649 (4)	2.370 (4)	2.846 (4)
H1c4b—H1c6a1^xii	2.685 (5)	2.421 (5)	2.926 (5)
H1c5b—H1c6b	2.378 (5)	2.356 (5)	2.395 (5)
H1c5b—C5b1^xi	3.069 (5)	2.977 (6)	3.158 (6)
H1c5b—H1c5b1^xi	2.651 (6)	2.434 (7)	2.779 (7)
H1c5b—H1c6b1^xi	2.889 (6)	2.674 (7)	3.107 (7)
H1c5b—C5c1^xi	2.857 (7)	2.857 (7)	2.857 (7)
H1c5b—H1c5c1^xi	2.252 (4)	2.252 (4)	2.252 (4)
H1c5b—H1c6c1^xi	2.959 (3)	2.959 (3)	2.959 (3)
H1c5b—C5d1^xi	2.916 (7)	2.916 (7)	2.916 (7)
H1c5b—H1c5d1^xi	2.482 (4)	2.482 (4)	2.482 (4)
H1c6b—H1c5b1^xi	3.025 (6)	2.735 (6)	3.413 (6)
H1c6b—H1c5c1^xi	2.789 (4)	2.789 (4)	2.789 (4)
S1a1—O1a1	1.440 (4)	1.438 (4)	1.441 (4)
S1a1—O2a1	1.440 (4)	1.438 (4)	1.444 (4)
S1a1—N1a1	1.601 (4)	1.589 (4)	1.614 (4)
S1a1—C7a1	2.450 (5)	2.439 (5)	2.455 (5)
S1a1—C1a1	1.837 (3)	1.768 (3)	1.951 (3)
S1a1—C2a1	2.600 (3)	2.529 (3)	2.733 (3)
S1a1—C6a1	2.838 (2)	2.826 (2)	2.844 (2)
S1a1—H1c6d1ⁱⁱⁱ	2.9905 (10)	2.9905 (10)	2.9905 (10)
O1a1—O2a1	2.420 (5)	2.413 (5)	2.428 (5)
O1a1—N1a1	2.507 (5)	2.479 (5)	2.529 (5)
O1a1—C1a1	2.674 (4)	2.608 (4)	2.765 (4)
O1a1—H1c5a1^xiii	2.510 (6)	2.297 (6)	2.909 (6)
O1a1—H1c6a1^xiii	2.805 (4)	2.666 (4)	2.862 (4)
O1a1—H1c6b1ⁱⁱⁱ	2.726 (4)	2.515 (5)	2.911 (5)
O1a1—H1c6c1ⁱⁱⁱ	2.752 (3)	2.752 (3)	2.752 (3)
O1a1—H1c5d1ⁱⁱⁱ	2.928 (3)	2.928 (3)	2.928 (3)
O1a1—H1c6d1ⁱⁱⁱ	2.671 (3)	2.671 (3)	2.671 (3)
O2a1—N1a1	2.520 (5)	2.507 (5)	2.527 (5)
O2a1—C1a1	2.747 (4)	2.689 (4)	2.866 (4)
O2a1—H1c6b1ⁱⁱⁱ	3.339 (5)	2.965 (5)	3.586 (5)
O2a1—H1c6c1ⁱⁱⁱ	2.672 (3)	2.672 (3)	2.672 (3)
O2a1—H1c6d1ⁱⁱⁱ	2.940 (3)	2.940 (3)	2.940 (3)
O3a1—N1a1	2.280 (5)	2.267 (5)	2.289 (5)
O3a1—C7a1	1.232 (6)	1.226 (6)	1.243 (6)
O3a1—O23w1	3.274 (5)	2.780 (7)	4.163 (7)
O3a1—Na21	2.482 (7)	2.366 (7)	2.628 (7)
O3a1—Na2''1	2.433 (4)	2.433 (4)	2.433 (4)
O3a1—Na16'1	2.283 (13)	2.283 (13)	2.283 (13)
O3a1—Na16''1	2.228 (6)	2.228 (6)	2.228 (6)
O3a1—C2a1	2.400 (5)	2.368 (5)	2.428 (5)
O3a1—H1c3a1	2.871 (4)	2.838 (4)	2.920 (4)
N1a1—C7a1	1.354 (5)	1.344 (5)	1.360 (5)
N1a1—O18w1	2.993 (9)	2.811 (10)	3.251 (10)
N1a1—Na2'1	2.442 (4)	2.442 (4)	2.442 (4)
N1a1—C1a1	2.567 (4)	2.519 (4)	2.636 (4)
N1a1—C2a1	2.430 (4)	2.342 (4)	2.560 (4)
C7a1—C1a1	2.375 (5)	2.351 (5)	2.398 (5)
C7a1—C2a1	1.521 (5)	1.452 (5)	1.606 (5)
C7a1—C3a1	2.606 (5)	2.585 (5)	2.631 (5)
C7a1—H1c3a1	2.851 (5)	2.811 (5)	2.898 (5)
S1b1—O1b1	1.439 (4)	1.434 (4)	1.449 (4)
S1b1—O2b1	1.444 (4)	1.434 (4)	1.450 (4)
S1b1—N1b1	1.606 (4)	1.603 (4)	1.610 (4)
S1b1—C7b1	2.447 (5)	2.438 (5)	2.456 (5)
S1b1—C1b1	1.750 (3)	1.739 (4)	1.762 (4)
S1b1—C2b1	2.515 (3)	2.469 (4)	2.561 (4)
S1b1—C6b1	2.856 (4)	2.843 (5)	2.876 (5)
S1b'1—S1b''1	0.463 (3)	0.463 (3)	0.463 (3)
S1b'1—O1b'1	1.419 (11)	1.419 (11)	1.419 (11)
S1b'1—O1b''1	1.341 (5)	1.341 (5)	1.341 (5)
S1b'1—O2b'1	1.423 (4)	1.423 (4)	1.423 (4)
S1b'1—O2b''1	1.436 (13)	1.436 (13)	1.436 (13)
S1b'1—N1b'1	1.600 (5)	1.600 (5)	1.600 (5)
S1b'1—N1b''1	2.057 (6)	2.057 (6)	2.057 (6)
S1b'1—C7b'1	2.444 (6)	2.444 (6)	2.444 (6)
S1b'1—C7b''1	2.815 (7)	2.815 (7)	2.815 (7)
S1b'1—C1c1	1.791 (4)	1.791 (4)	1.791 (4)
S1b'1—C2c1	2.540 (5)	2.540 (5)	2.540 (5)
S1b'1—C6c1	2.885 (5)	2.885 (5)	2.885 (5)
S1b'1—C1d1	1.691 (5)	1.691 (5)	1.691 (5)
S1b'1—C2d1	2.705 (5)	2.705 (5)	2.705 (5)
S1b'1—C6d1	2.566 (6)	2.566 (6)	2.566 (6)
S1b'1—H1c6d1	2.650 (2)	2.650 (2)	2.650 (2)
S1b''1—O1b'1	1.497 (11)	1.497 (11)	1.497 (11)
S1b''1—O1b''1	1.471 (5)	1.471 (5)	1.471 (5)
S1b''1—O2b'1	1.785 (4)	1.785 (4)	1.785 (4)
S1b''1—O2b''1	1.470 (12)	1.470 (12)	1.470 (12)
S1b''1—N1b'1	1.193 (5)	1.193 (5)	1.193 (5)
S1b''1—N1b''1	1.598 (6)	1.598 (6)	1.598 (6)
S1b''1—C7b'1	2.061 (6)	2.061 (6)	2.061 (6)
S1b''1—C7b''1	2.425 (7)	2.425 (7)	2.425 (7)
S1b''1—C1c1	1.840 (5)	1.840 (5)	1.840 (5)
S1b''1—C2c1	2.342 (5)	2.342 (5)	2.342 (5)
S1b''1—C1d1	1.722 (5)	1.722 (5)	1.722 (5)
S1b''1—C2d1	2.517 (5)	2.517 (5)	2.517 (5)
S1b''1—C6d1	2.795 (6)	2.795 (6)	2.795 (6)
O1b1—O2b1	2.415 (5)	2.408 (6)	2.423 (6)
O1b1—N1b1	2.519 (5)	2.507 (6)	2.527 (6)
O1b1—O18w1ⁱⁱⁱ	3.094 (8)	2.797 (8)	3.392 (8)
O1b1—Na2'1ⁱⁱⁱ	2.941 (5)	2.941 (5)	2.941 (5)
O1b1—C1b1	2.644 (5)	2.631 (6)	2.659 (6)
O1b'1—O1b''1	2.431 (12)	2.431 (12)	2.431 (12)
O1b'1—O2b'1	2.397 (12)	2.397 (12)	2.397 (12)
O1b'1—O2b''1	0.141 (12)	0.141 (12)	0.141 (12)
O1b'1—N1b'1	2.463 (11)	2.463 (11)	2.463 (11)
O1b'1—N1b''1	2.645 (10)	2.645 (10)	2.645 (10)
O1b'1—C1c1	2.662 (13)	2.662 (13)	2.662 (13)
O1b'1—C1d1	2.622 (13)	2.622 (13)	2.622 (13)
O1b''1—O2b'1	0.930 (6)	0.930 (6)	0.930 (6)
O1b''1—O2b''1	2.456 (13)	2.456 (13)	2.456 (13)
O1b''1—N1b'1	1.788 (7)	1.788 (7)	1.788 (7)
O1b''1—N1b''1	2.512 (7)	2.512 (7)	2.512 (7)
O1b''1—C7b'1	2.857 (8)	2.857 (8)	2.857 (8)
O1b''1—Na2'1	2.707 (5)	2.707 (5)	2.707 (5)
O1b''1—C1c1	2.780 (6)	2.780 (6)	2.780 (6)
O1b''1—C1d1	2.654 (6)	2.654 (6)	2.654 (6)
O2b1—N1b1	2.514 (5)	2.511 (6)	2.519 (6)
O2b1—Na2'1ⁱⁱⁱ	2.838 (5)	2.838 (5)	2.838 (5)
O2b1—C1b1	2.621 (5)	2.615 (6)	2.626 (6)
O2b'1—O2b''1	2.470 (13)	2.470 (13)	2.470 (13)
O2b'1—N1b'1	2.517 (6)	2.517 (6)	2.517 (6)
O2b'1—C1c1	2.662 (6)	2.662 (6)	2.662 (6)
O2b'1—C1d1	2.577 (6)	2.577 (6)	2.577 (6)
O2b'1—C6d1	2.955 (6)	2.955 (6)	2.955 (6)
O2b'1—H1c6d1	2.690 (4)	2.690 (4)	2.690 (4)
O2b''1—N1b'1	2.391 (12)	2.391 (12)	2.391 (12)
O2b''1—N1b''1	2.545 (11)	2.545 (11)	2.545 (11)
O2b''1—C1c1	2.670 (14)	2.670 (14)	2.670 (14)
O2b''1—C1d1	2.627 (14)	2.627 (14)	2.627 (14)
O3b1—N1b1	2.285 (5)	2.283 (5)	2.288 (5)
O3b1—C7b1	1.230 (5)	1.221 (6)	1.238 (6)
O3b1—Na21	2.341 (7)	2.275 (7)	2.407 (7)
O3b1—C2b1	2.405 (4)	2.376 (5)	2.457 (5)
O3b1—H1c3b1	2.850 (6)	2.818 (7)	2.870 (7)
O3b'1—O3b''1	1.108 (8)	1.108 (8)	1.108 (8)
O3b'1—N1b'1	2.297 (7)	2.297 (7)	2.297 (7)
O3b'1—N1b''1	1.893 (7)	1.893 (7)	1.893 (7)
O3b'1—C7b'1	1.251 (6)	1.251 (6)	1.251 (6)
O3b'1—C7b''1	1.273 (8)	1.273 (8)	1.273 (8)
O3b'1—O28w1	2.894 (7)	2.894 (7)	2.894 (7)
O3b'1—Na2''1	2.808 (6)	2.808 (6)	2.808 (6)
O3b'1—Na14'1	2.438 (5)	2.438 (5)	2.438 (5)
O3b'1—Na14''1	2.896 (4)	2.896 (4)	2.896 (4)
O3b'1—C2c1	2.377 (5)	2.377 (5)	2.377 (5)
O3b'1—C3c1	2.965 (6)	2.965 (6)	2.965 (6)
O3b'1—H1c3c1	2.774 (5)	2.774 (5)	2.774 (5)
O3b'1—C2d1	2.528 (6)	2.528 (6)	2.528 (6)
O3b''1—N1b'1	2.890 (7)	2.890 (7)	2.890 (7)
O3b''1—N1b''1	2.290 (8)	2.290 (8)	2.290 (8)
O3b''1—C7b'1	1.744 (8)	1.744 (8)	1.744 (8)
O3b''1—C7b''1	1.237 (8)	1.237 (8)	1.237 (8)
O3b''1—O28w1	2.988 (8)	2.988 (8)	2.988 (8)
O3b''1—O24w'1	2.770 (7)	2.770 (7)	2.770 (7)
O3b''1—Na14'1	2.709 (5)	2.709 (5)	2.709 (5)
O3b''1—Na14''1	2.322 (5)	2.322 (5)	2.322 (5)
O3b''1—C2c1	2.380 (6)	2.380 (6)	2.380 (6)
O3b''1—C3c1	2.675 (9)	2.675 (9)	2.675 (9)
O3b''1—H1c3c1	2.370 (6)	2.370 (6)	2.370 (6)
O3b''1—C2d1	2.418 (6)	2.418 (6)	2.418 (6)
O3b''1—H1c3d1	2.915 (5)	2.915 (5)	2.915 (5)
N1b1—C7b1	1.360 (6)	1.355 (7)	1.365 (7)
N1b1—O18w1	3.248 (9)	2.910 (11)	3.910 (11)
N1b1—C1b1	2.533 (5)	2.529 (6)	2.540 (6)
N1b1—C2b1	2.381 (5)	2.364 (6)	2.405 (6)
N1b'1—N1b''1	0.746 (8)	0.746 (8)	0.746 (8)
N1b'1—C7b'1	1.327 (9)	1.327 (9)	1.327 (9)
N1b'1—C7b''1	1.859 (9)	1.859 (9)	1.859 (9)
N1b'1—Na2'1	2.665 (6)	2.665 (6)	2.665 (6)
N1b'1—Na2''1	2.348 (6)	2.348 (6)	2.348 (6)
N1b'1—C1c1	2.515 (6)	2.515 (6)	2.515 (6)
N1b'1—C2c1	2.349 (6)	2.349 (6)	2.349 (6)
N1b'1—C1d1	2.365 (6)	2.365 (6)	2.365 (6)
N1b'1—C2d1	2.576 (7)	2.576 (7)	2.576 (7)
N1b''1—C7b'1	1.056 (9)	1.056 (9)	1.056 (9)
N1b''1—C7b''1	1.351 (10)	1.351 (10)	1.351 (10)
N1b''1—O19w'1	2.984 (12)	2.984 (12)	2.984 (12)
N1b''1—Na2''1	2.467 (7)	2.467 (7)	2.467 (7)
N1b''1—C1c1	2.647 (7)	2.647 (7)	2.647 (7)
N1b''1—C2c1	2.219 (8)	2.219 (8)	2.219 (8)
N1b''1—C1d1	2.511 (7)	2.511 (7)	2.511 (7)
N1b''1—C2d1	2.404 (8)	2.404 (8)	2.404 (8)
C7b1—C1b1	2.379 (5)	2.365 (6)	2.393 (6)
C7b1—C2b1	1.497 (6)	1.466 (6)	1.522 (6)
C7b1—C3b1	2.586 (6)	2.570 (7)	2.606 (7)
C7b1—H1c3b1	2.832 (6)	2.807 (7)	2.875 (7)
C7b'1—C7b''1	0.717 (10)	0.717 (10)	0.717 (10)
C7b'1—Na2''1	2.890 (7)	2.890 (7)	2.890 (7)
C7b'1—C1c1	2.360 (7)	2.360 (7)	2.360 (7)
C7b'1—C2c1	1.483 (7)	1.483 (7)	1.483 (7)
C7b'1—C3c1	2.569 (9)	2.569 (9)	2.569 (9)
C7b'1—H1c3c1	2.805 (7)	2.805 (7)	2.805 (7)
C7b'1—C1d1	2.223 (7)	2.223 (7)	2.223 (7)
C7b'1—C2d1	1.695 (8)	1.695 (8)	1.695 (8)
C7b'1—C3d1	2.919 (8)	2.919 (8)	2.919 (8)
C7b''1—C1c1	2.462 (7)	2.462 (7)	2.462 (7)
C7b''1—C2c1	1.410 (8)	1.410 (8)	1.410 (8)
C7b''1—C3c1	2.288 (11)	2.288 (11)	2.288 (11)
C7b''1—H1c3c1	2.450 (8)	2.450 (8)	2.450 (8)
C7b''1—C1d1	2.357 (8)	2.357 (8)	2.357 (8)
C7b''1—C2d1	1.522 (8)	1.522 (8)	1.522 (8)
C7b''1—C3d1	2.632 (9)	2.632 (9)	2.632 (9)
C7b''1—H1c3d1	2.879 (8)	2.879 (8)	2.879 (8)
O28w1—O19w'1	2.900 (11)	2.900 (11)	2.900 (11)
O28w1—Na61	2.446 (6)	2.398 (7)	2.531 (7)
O28w1—Na21	2.370 (8)	2.332 (8)	2.446 (8)
O28w1—Na2''1	2.832 (6)	2.832 (6)	2.832 (6)
O28w1—Na16'1	2.21 (2)	2.21 (2)	2.21 (2)
O28w1—Na16''1	2.816 (16)	2.816 (16)	2.816 (16)
O28w1—Na14''1	2.311 (6)	2.311 (6)	2.311 (6)
O18w1—Na21	2.417 (9)	2.331 (11)	2.471 (11)
O19w'1—O19w''1	0.711 (12)	0.711 (12)	0.711 (12)
O19w'1—Na2'1	2.432 (10)	2.432 (10)	2.432 (10)
O19w'1—Na2''1	2.418 (10)	2.418 (10)	2.418 (10)
O19w''1—Na2'1	2.084 (7)	2.084 (7)	2.084 (7)
O19w''1—Na2''1	2.522 (8)	2.522 (8)	2.522 (8)
O24w1—Na61	2.365 (6)	2.350 (7)	2.390 (7)
O24w1—H1c3a1^xiv	3.075 (6)	2.895 (6)	3.197 (6)
O24w'1—O24w''1	1.029 (8)	1.029 (8)	1.029 (8)
O24w'1—Na14'1	2.312 (6)	2.312 (6)	2.312 (6)
O24w'1—Na14''1	1.417 (6)	1.417 (6)	1.417 (6)
O24w''1—Na14'1	1.627 (5)	1.627 (5)	1.627 (5)
O24w''1—Na14''1	2.314 (5)	2.314 (5)	2.314 (5)
O24w''1—H1c4a1^xiv	2.815 (5)	2.815 (5)	2.815 (5)
O23w1—Na61	2.464 (6)	2.438 (8)	2.487 (8)
O23w1—Na61^xiv	2.418 (4)	2.387 (4)	2.449 (4)
O23w1—Na16'1^xiv	2.448 (15)	2.448 (15)	2.448 (15)
O23w1—Na16''1^xiv	2.355 (8)	2.355 (8)	2.355 (8)
O23w1—H1c3a1	2.847 (6)	2.607 (8)	3.057 (8)
Na2'1—Na2''1	1.541 (3)	1.541 (3)	1.541 (3)
Na16'1—Na16''1	0.78 (4)	0.78 (4)	0.78 (4)
Na14'1—Na14''1	2.987 (3)	2.987 (3)	2.987 (3)
C1a1—C2a1	1.383 (5)	1.370 (5)	1.399 (5)
C1a1—C3a1	2.339 (4)	2.269 (4)	2.389 (4)
C1a1—C4a1	2.565 (4)	2.356 (4)	2.696 (4)
C1a1—C5a1	2.222 (4)	2.052 (4)	2.362 (4)
C1a1—C6a1	1.356 (4)	1.316 (4)	1.395 (4)
C1a1—H1c5a1	3.084 (5)	2.911 (5)	3.282 (5)
C1a1—H1c6a1	2.070 (4)	2.026 (4)	2.091 (4)
C2a1—C3a1	1.338 (4)	1.234 (4)	1.394 (4)
C2a1—C4a1	2.312 (4)	2.143 (4)	2.464 (4)
C2a1—C5a1	2.754 (4)	2.658 (4)	2.866 (4)
C2a1—C6a1	2.458 (4)	2.409 (4)	2.490 (4)
C2a1—H1c3a1	2.013 (5)	1.932 (5)	2.060 (5)
C2a1—H1c4a1	3.154 (5)	2.920 (5)	3.382 (5)
C3a1—C4a1	1.434 (3)	1.375 (3)	1.503 (3)
C3a1—C5a1	2.508 (4)	2.448 (4)	2.555 (4)
C3a1—C6a1	2.854 (3)	2.836 (3)	2.891 (3)
C3a1—H1c3a1	0.977 (4)	0.969 (4)	0.989 (4)
C3a1—H1c4a1	2.066 (4)	1.967 (4)	2.223 (4)
C4a1—C5a1	1.406 (4)	1.397 (4)	1.426 (4)
C4a1—C6a1	2.328 (3)	2.257 (3)	2.367 (3)
C4a1—H1c3a1	2.164 (4)	2.099 (4)	2.204 (4)
C4a1—H1c4a1	0.932 (4)	0.880 (4)	0.999 (4)
C4a1—H1c5a1	2.133 (5)	2.088 (5)	2.186 (5)
C5a1—C6a1	1.278 (3)	1.177 (3)	1.354 (3)
C5a1—H1c4a1	1.993 (4)	1.960 (4)	2.021 (4)
C5a1—H1c5a1	0.982 (5)	0.931 (5)	1.030 (5)
C5a1—H1c6a1	1.959 (4)	1.874 (4)	2.009 (4)
C5a1—H1c5d1^xv	2.754 (3)	2.754 (3)	2.754 (3)
C6a1—H1c4a1	3.126 (4)	2.990 (4)	3.227 (4)
C6a1—H1c5a1	1.900 (5)	1.776 (5)	2.052 (5)
C6a1—H1c6a1	0.976 (3)	0.971 (3)	0.988 (3)
H1c3a1—H1c4a1	2.489 (5)	2.374 (5)	2.618 (5)
H1c4a1—H1c5a1	2.379 (6)	2.363 (6)	2.413 (6)
H1c4a1—H1c5b1^xv	2.701 (6)	2.594 (6)	2.855 (6)
H1c4a1—H1c5c1^xv	2.523 (4)	2.523 (4)	2.523 (4)
H1c4a1—H1c5d1^xv	2.724 (4)	2.724 (4)	2.724 (4)
H1c5a1—H1c6a1	2.166 (5)	2.011 (5)	2.309 (5)
H1c5a1—H1c5b1^xv	3.349 (6)	2.739 (7)	3.892 (7)
H1c5a1—H1c6b1^xv	2.634 (7)	2.381 (8)	2.861 (8)
H1c5a1—H1c5c1^xv	2.659 (5)	2.659 (5)	2.659 (5)
H1c5a1—C5d1^xv	2.862 (7)	2.862 (7)	2.862 (7)
H1c5a1—H1c5d1^xv	2.016 (5)	2.016 (5)	2.016 (5)
H1c6a1—H1c6a1^xiii	2.790 (5)	2.739 (5)	2.841 (5)
C1b1—C2b1	1.377 (4)	1.338 (5)	1.405 (5)
C1b1—C3b1	2.406 (4)	2.395 (5)	2.423 (5)
C1b1—C4b1	2.741 (4)	2.696 (5)	2.786 (5)
C1b1—C5b1	2.360 (4)	2.317 (5)	2.397 (5)
C1b1—C6b1	1.378 (5)	1.365 (5)	1.387 (5)
C1b1—H1c6b1	2.049 (5)	2.006 (6)	2.093 (6)
C2b1—C3b1	1.390 (4)	1.381 (5)	1.398 (5)
C2b1—C4b1	2.372 (4)	2.340 (5)	2.407 (5)
C2b1—C5b1	2.735 (4)	2.681 (5)	2.775 (5)
C2b1—C6b1	2.408 (4)	2.324 (5)	2.465 (5)
C2b1—H1c3b1	2.069 (4)	2.061 (5)	2.080 (5)
C3b1—C4b1	1.379 (5)	1.332 (5)	1.416 (5)
C3b1—C5b1	2.397 (4)	2.297 (5)	2.463 (5)
C3b1—C6b1	2.817 (4)	2.737 (4)	2.888 (4)
C3b1—H1c3b1	0.965 (4)	0.934 (4)	0.988 (4)
C3b1—H1c4b1	2.038 (5)	2.005 (6)	2.089 (6)
C4b1—C5b1	1.380 (5)	1.340 (5)	1.418 (5)
C4b1—C6b1	2.423 (4)	2.418 (5)	2.427 (5)
C4b1—H1c3b1	2.042 (5)	1.935 (5)	2.098 (5)
C4b1—H1c4b1	0.968 (5)	0.939 (6)	0.991 (6)
C4b1—H1c5b1	2.032 (5)	1.957 (5)	2.096 (5)
C5b1—C6b1	1.394 (5)	1.359 (5)	1.430 (5)
C5b1—H1c4b1	2.042 (5)	2.038 (6)	2.050 (6)
C5b1—H1c5b1	0.960 (4)	0.958 (5)	0.961 (5)
C5b1—H1c6b1	2.075 (4)	2.064 (5)	2.090 (5)
C6b1—H1c5b1	2.036 (5)	1.971 (6)	2.106 (6)
C6b1—H1c6b1	0.964 (3)	0.942 (4)	0.989 (4)
H1c3b1—H1c4b1	2.341 (5)	2.242 (6)	2.424 (6)
H1c4b1—H1c5b1	2.334 (6)	2.269 (6)	2.397 (6)
H1c5b1—H1c6b1	2.368 (5)	2.299 (6)	2.446 (6)
C1c1—C2c1	1.367 (6)	1.367 (6)	1.367 (6)
C1c1—C3c1	2.376 (7)	2.376 (7)	2.376 (7)
C1c1—C4c1	2.708 (6)	2.708 (6)	2.708 (6)
C1c1—C5c1	2.345 (5)	2.345 (5)	2.345 (5)
C1c1—C6c1	1.376 (5)	1.376 (5)	1.376 (5)
C1c1—H1c6c1	2.050 (4)	2.050 (4)	2.050 (4)
C1c1—C1d1	0.162 (6)	0.162 (6)	0.162 (6)
C1c1—C2d1	1.405 (6)	1.405 (6)	1.405 (6)
C1c1—C3d1	2.339 (6)	2.339 (6)	2.339 (6)
C1c1—C4d1	2.609 (6)	2.609 (6)	2.609 (6)
C1c1—C5d1	2.213 (6)	2.213 (6)	2.213 (6)
C1c1—C6d1	1.252 (7)	1.252 (7)	1.252 (7)
C1c1—H1c6d1	1.956 (4)	1.956 (4)	1.956 (4)
C2c1—C3c1	1.374 (7)	1.374 (7)	1.374 (7)
C2c1—C4c1	2.361 (5)	2.361 (5)	2.361 (5)
C2c1—C5c1	2.737 (5)	2.737 (5)	2.737 (5)
C2c1—C6c1	2.409 (5)	2.409 (5)	2.409 (5)
C2c1—H1c3c1	2.042 (4)	2.042 (4)	2.042 (4)
C2c1—C1d1	1.300 (6)	1.300 (6)	1.300 (6)
C2c1—C2d1	0.273 (6)	0.273 (6)	0.273 (6)
C2c1—C3d1	1.588 (6)	1.588 (6)	1.588 (6)
C2c1—C4d1	2.549 (5)	2.549 (5)	2.549 (5)
C2c1—C5d1	2.855 (6)	2.855 (6)	2.855 (6)
C2c1—C6d1	2.430 (5)	2.430 (5)	2.430 (5)
C2c1—H1c3d1	2.233 (4)	2.233 (4)	2.233 (4)
C3c1—C4c1	1.382 (5)	1.382 (5)	1.382 (5)
C3c1—C5c1	2.399 (5)	2.399 (5)	2.399 (5)
C3c1—C6c1	2.804 (6)	2.804 (6)	2.804 (6)
C3c1—H1c3c1	0.960 (4)	0.960 (4)	0.960 (4)
C3c1—C1d1	2.381 (7)	2.381 (7)	2.381 (7)
C3c1—C2d1	1.200 (9)	1.200 (9)	1.200 (9)
C3c1—C3d1	0.471 (6)	0.471 (6)	0.471 (6)
C3c1—C4d1	1.811 (6)	1.811 (6)	1.811 (6)
C3c1—C5d1	2.754 (6)	2.754 (6)	2.754 (6)
C3c1—H1c3d1	0.908 (4)	0.908 (4)	0.908 (4)
C4c1—C5c1	1.371 (6)	1.371 (6)	1.371 (6)
C4c1—C6c1	2.397 (7)	2.397 (7)	2.397 (7)
C4c1—H1c3c1	2.049 (4)	2.049 (4)	2.049 (4)
C4c1—H1c5c1	2.023 (4)	2.023 (4)	2.023 (4)
C4c1—C1d1	2.787 (6)	2.787 (6)	2.787 (6)
C4c1—C2d1	2.155 (6)	2.155 (6)	2.155 (6)
C4c1—C3d1	0.946 (6)	0.946 (6)	0.946 (6)
C4c1—C4d1	0.563 (6)	0.563 (6)	0.563 (6)
C4c1—C5d1	1.886 (6)	1.886 (6)	1.886 (6)
C4c1—C6d1	2.742 (6)	2.742 (6)	2.742 (6)
C4c1—H1c3d1	1.494 (4)	1.494 (4)	1.494 (4)
C4c1—H1c5d1	2.584 (4)	2.584 (4)	2.584 (4)
C5c1—C6c1	1.380 (7)	1.380 (7)	1.380 (7)
C5c1—H1c5c1	0.960 (4)	0.960 (4)	0.960 (4)
C5c1—H1c6c1	2.054 (4)	2.054 (4)	2.054 (4)
C5c1—C1d1	2.478 (5)	2.478 (5)	2.478 (5)
C5c1—C2d1	2.568 (5)	2.568 (5)	2.568 (5)
C5c1—C3d1	1.985 (5)	1.985 (5)	1.985 (5)
C5c1—C4d1	0.865 (7)	0.865 (7)	0.865 (7)
C5c1—C5d1	0.639 (7)	0.639 (7)	0.639 (7)
C5c1—C6d1	1.801 (6)	1.801 (6)	1.801 (6)
C5c1—H1c3d1	2.790 (4)	2.790 (4)	2.790 (4)
C5c1—H1c5d1	1.330 (5)	1.330 (5)	1.330 (5)
C5c1—H1c6d1	2.577 (4)	2.577 (4)	2.577 (4)
C6c1—H1c5c1	2.032 (6)	2.032 (6)	2.032 (6)
C6c1—H1c6c1	0.960 (4)	0.960 (4)	0.960 (4)
C6c1—C1d1	1.527 (5)	1.527 (5)	1.527 (5)
C6c1—C2d1	2.330 (6)	2.330 (6)	2.330 (6)
C6c1—C3d1	2.540 (6)	2.540 (6)	2.540 (6)
C6c1—C4d1	2.038 (8)	2.038 (8)	2.038 (8)
C6c1—C5d1	1.063 (11)	1.063 (11)	1.063 (11)
C6c1—C6d1	0.518 (10)	0.518 (10)	0.518 (10)
C6c1—H1c5d1	1.787 (8)	1.787 (8)	1.787 (8)
C6c1—H1c6d1	1.330 (4)	1.330 (4)	1.330 (4)
H1c3c1—C2d1	1.922 (5)	1.922 (5)	1.922 (5)
H1c3c1—C3d1	1.303 (4)	1.303 (4)	1.303 (4)
H1c3c1—C4d1	2.565 (4)	2.565 (4)	2.565 (4)
H1c3c1—H1c3d1	0.7374	0.7374	0.7374
H1c5c1—H1c6c1	2.356	2.356	2.356
H1c5c1—C3d1	2.820 (4)	2.820 (4)	2.820 (4)
H1c5c1—C4d1	1.502 (4)	1.502 (4)	1.502 (4)
H1c5c1—C5d1	1.123 (4)	1.123 (4)	1.123 (4)
H1c5c1—C6d1	2.432 (5)	2.432 (5)	2.432 (5)
H1c5c1—H1c5d1	0.9303	0.9303	0.9303
H1c5c1—H1c6d1	2.9777	2.9777	2.9777
H1c6c1—C1d1	2.186 (4)	2.186 (4)	2.186 (4)
H1c6c1—C4d1	2.844 (5)	2.844 (5)	2.844 (5)
H1c6c1—C5d1	1.596 (5)	1.596 (5)	1.596 (5)
H1c6c1—C6d1	0.937 (6)	0.937 (6)	0.937 (6)
H1c6c1—H1c5d1	1.8408	1.8408	1.8408
H1c6c1—H1c6d1	0.7877	0.7877	0.7877
C1d1—C2d1	1.367 (6)	1.367 (6)	1.367 (6)
C1d1—C3d1	2.376 (6)	2.376 (6)	2.376 (6)
C1d1—C4d1	2.708 (6)	2.708 (6)	2.708 (6)
C1d1—C5d1	2.345 (6)	2.345 (6)	2.345 (6)
C1d1—C6d1	1.376 (6)	1.376 (6)	1.376 (6)
C1d1—H1c6d1	2.050 (4)	2.050 (4)	2.050 (4)
C2d1—C3d1	1.374 (7)	1.374 (7)	1.374 (7)
C2d1—C4d1	2.361 (6)	2.361 (6)	2.361 (6)
C2d1—C5d1	2.737 (6)	2.737 (6)	2.737 (6)
C2d1—C6d1	2.409 (6)	2.409 (6)	2.409 (6)
C2d1—H1c3d1	2.042 (4)	2.042 (4)	2.042 (4)
C3d1—C4d1	1.382 (6)	1.382 (6)	1.382 (6)
C3d1—C5d1	2.399 (6)	2.399 (6)	2.399 (6)
C3d1—C6d1	2.804 (5)	2.804 (5)	2.804 (5)
C3d1—H1c3d1	0.960 (4)	0.960 (4)	0.960 (4)
C4d1—C5d1	1.371 (6)	1.371 (6)	1.371 (6)
C4d1—C6d1	2.397 (7)	2.397 (7)	2.397 (7)
C4d1—H1c3d1	2.049 (4)	2.049 (4)	2.049 (4)
C4d1—H1c5d1	2.023 (4)	2.023 (4)	2.023 (4)
C5d1—C6d1	1.380 (7)	1.380 (7)	1.380 (7)
C5d1—H1c5d1	0.960 (4)	0.960 (4)	0.960 (4)
C5d1—H1c6d1	2.054 (4)	2.054 (4)	2.054 (4)
C6d1—H1c5d1	2.032 (6)	2.032 (6)	2.032 (6)
C6d1—H1c6d1	0.960 (4)	0.960 (4)	0.960 (4)
H1c5d1—H1c6d1	2.356	2.356	2.356

O1a—S1a—O2a	114.0 (2)	113.6 (2)	114.3 (2)
O1a—S1a—N1a	111.6 (2)	110.8 (2)	112.0 (2)
O1a—S1a—C7a	121.61 (19)	120.66 (18)	122.41 (19)
O1a—S1a—C1a	110.4 (3)	109.8 (3)	110.9 (3)
O1a—S1a—C2a	120.9 (2)	120.4 (2)	121.5 (2)
O1a—S1a—C6a	99.42 (19)	98.87 (19)	99.90 (19)
O2a—S1a—N1a	111.6 (2)	110.6 (2)	112.2 (2)
O2a—S1a—C7a	121.27 (19)	120.61 (19)	122.16 (18)
O2a—S1a—C1a	110.9 (3)	110.5 (2)	111.2 (3)
O2a—S1a—C2a	121.3 (2)	120.6 (2)	122.0 (2)
O2a—S1a—C6a	100.75 (19)	100.07 (19)	101.47 (19)
N1a—S1a—C7a	30.86 (15)	30.76 (15)	31.01 (15)
N1a—S1a—C1a	97.2 (2)	97.1 (2)	97.3 (2)
N1a—S1a—C2a	65.99 (17)	65.89 (17)	66.08 (17)
N1a—S1a—C6a	118.81 (17)	118.63 (17)	119.00 (17)
C7a—S1a—C1a	66.3 (2)	66.2 (2)	66.4 (2)
C7a—S1a—C2a	35.13 (16)	35.03 (16)	35.24 (16)
C7a—S1a—C6a	87.95 (15)	87.77 (15)	88.07 (15)
C1a—S1a—C2a	31.19 (14)	31.02 (14)	31.37 (14)
C1a—S1a—C6a	21.64 (13)	21.38 (13)	21.82 (13)
C2a—S1a—C6a	52.83 (12)	52.74 (12)	52.93 (12)
S1a—O1a—O2a	32.99 (12)	32.77 (12)	33.28 (12)
S1a—O1a—N1a	36.34 (13)	36.14 (13)	36.67 (13)
S1a—O1a—C1a	38.85 (16)	38.60 (16)	39.12 (16)
S1a—O1a—H1c5aⁱ	142.95	140.65	146.04
S1a—O1a—H1c6aⁱ	115.12	106.32	120.11
S1a—O1a—H1c6bⁱⁱ	112.25	96.95	125.61
S1a—O1a—O24w1ⁱⁱⁱ	141.7 (2)	138.6 (2)	147.1 (2)
S1a—O1a—O24w'1ⁱⁱⁱ	139.4 (2)	139.4 (2)	139.4 (2)
S1a—O1a—Na14''1ⁱⁱⁱ	109.74 (19)	109.74 (19)	109.74 (19)
O2a—O1a—N1a	61.36 (15)	60.82 (15)	61.70 (15)
O2a—O1a—C1a	63.00 (18)	62.86 (18)	63.14 (18)
O2a—O1a—H1c5aⁱ	118.35	113.27	127.75
O2a—O1a—H1c6aⁱ	117	113.46	118.94
O2a—O1a—H1c6bⁱⁱ	83.21	67.42	93.82
O2a—O1a—O24w1ⁱⁱⁱ	151.55 (19)	145.99 (19)	154.33 (19)
O2a—O1a—O24w'1ⁱⁱⁱ	161.2 (2)	161.2 (2)	161.2 (2)
O2a—O1a—Na14''1ⁱⁱⁱ	132.69 (18)	132.69 (18)	132.69 (18)
N1a—O1a—C1a	58.70 (16)	58.51 (16)	58.85 (16)
N1a—O1a—H1c5aⁱ	169	160.5	172.09
N1a—O1a—H1c6aⁱ	133.83	118.5	139.82
N1a—O1a—H1c6bⁱⁱ	112.8	101.88	129.34
N1a—O1a—O24w1ⁱⁱⁱ	105.64 (19)	102.45 (19)	111.01 (19)
N1a—O1a—O24w'1ⁱⁱⁱ	104.59 (19)	104.59 (19)	104.59 (19)
N1a—O1a—Na14''1ⁱⁱⁱ	73.89 (14)	73.89 (14)	73.89 (14)
C1a—O1a—H1c5aⁱ	122.38	107.8	128.49
C1a—O1a—H1c6aⁱ	79.43	67.98	84.66
C1a—O1a—H1c6bⁱⁱ	143.91	129.97	153.04
C1a—O1a—O24w1ⁱⁱⁱ	134.33 (18)	129.33 (17)	137.03 (18)
C1a—O1a—O24w'1ⁱⁱⁱ	122.98 (17)	122.98 (17)	122.98 (17)
C1a—O1a—Na14''1ⁱⁱⁱ	107.64 (13)	107.64 (13)	107.64 (13)
H1c5aⁱ—O1a—H1c6aⁱ	47.27	42.98	49.68
H1c5aⁱ—O1a—H1c6bⁱⁱ	65.84	58.7	69.68
H1c5aⁱ—O1a—O24w1ⁱⁱⁱ	74.15	70.52	77.43
H1c5aⁱ—O1a—O24w'1ⁱⁱⁱ	69.54	69.54	69.54
H1c5aⁱ—O1a—Na14''1ⁱⁱⁱ	99.54	99.54	99.54
H1c6aⁱ—O1a—H1c6bⁱⁱ	111.63	107.5	113.57
H1c6aⁱ—O1a—O24w1ⁱⁱⁱ	89.76	86.22	94.68
H1c6aⁱ—O1a—O24w'1ⁱⁱⁱ	79.51	79.51	79.51
H1c6aⁱ—O1a—Na14''1ⁱⁱⁱ	96.55	96.55	96.55
H1c6bⁱⁱ—O1a—O24w1ⁱⁱⁱ	81.69	73.83	92.14
H1c6bⁱⁱ—O1a—O24w'1ⁱⁱⁱ	85.45	85.45	85.45
H1c6bⁱⁱ—O1a—Na14''1ⁱⁱⁱ	102.58	102.58	102.58
O24w'1ⁱⁱⁱ—O1a—Na14''1ⁱⁱⁱ	30.83 (14)	30.83 (14)	30.83 (14)
S1a—O2a—O1a	33.00 (12)	32.89 (12)	33.13 (12)
S1a—O2a—N1a	36.34 (13)	35.93 (13)	36.95 (13)
S1a—O2a—C1a	38.55 (16)	38.39 (16)	38.74 (16)
S1a—O2a—H1c6bⁱⁱ	81.48	72.99	92.12
S1a—O2a—O24w1^iv	126.4 (2)	122.6 (2)	129.6 (2)
S1a—O2a—O24w''1^iv	135.4 (2)	135.4 (2)	135.4 (2)
S1a—O2a—Na14'1^iv	103.22 (18)	103.22 (18)	103.22 (18)
S1a—O2a—H1c3b1^iv	102.54	98.59	109.58
S1a—O2a—H1c4b1^v	105.15	102.46	109.04
S1a—O2a—H1c3c1^iv	107.42	107.42	107.42
O1a—O2a—N1a	61.37 (15)	60.87 (14)	61.80 (15)
O1a—O2a—C1a	62.65 (17)	62.34 (17)	62.92 (17)
O1a—O2a—H1c6bⁱⁱ	51.36	44.06	62.55
O1a—O2a—O24w1^iv	130.00 (18)	119.04 (18)	136.08 (18)
O1a—O2a—O24w''1^iv	130.09 (16)	130.09 (16)	130.09 (16)
O1a—O2a—Na14'1^iv	113.10 (16)	113.10 (16)	113.10 (16)
O1a—O2a—H1c3b1^iv	135.56	131.67	142.58
O1a—O2a—H1c4b1^v	88.89	83.28	94.83
O1a—O2a—H1c3c1^iv	137.18	137.18	137.18
N1a—O2a—C1a	58.60 (16)	58.47 (16)	58.81 (16)
N1a—O2a—H1c6bⁱⁱ	92.72	82.08	98.82
N1a—O2a—O24w1^iv	92.07 (18)	90.78 (18)	94.21 (18)
N1a—O2a—O24w''1^iv	101.91 (16)	101.91 (16)	101.91 (16)
N1a—O2a—Na14'1^iv	67.55 (13)	67.55 (13)	67.55 (13)
N1a—O2a—H1c3b1^iv	79.54	74.93	85.98
N1a—O2a—H1c4b1^v	140.49	139.12	143.03
N1a—O2a—H1c3c1^iv	94.65	94.65	94.65
C1a—O2a—H1c6bⁱⁱ	113.14	104.37	125.19
C1a—O2a—O24w1^iv	138.90 (18)	132.96 (17)	145.71 (18)
C1a—O2a—O24w''1^iv	151.43 (17)	151.43 (17)	151.43 (17)
C1a—O2a—Na14'1^iv	119.93 (15)	119.93 (15)	119.93 (15)
C1a—O2a—H1c3b1^iv	80.06	76.52	86.1
C1a—O2a—H1c4b1^v	85.86	83.74	87.81
C1a—O2a—H1c3c1^iv	74.56	74.56	74.56
H1c6bⁱⁱ—O2a—O24w1^iv	93.85	87.32	101.87
H1c6bⁱⁱ—O2a—O24w''1^iv	85.26	85.26	85.26
H1c6bⁱⁱ—O2a—Na14'1^iv	94.02	94.02	94.02
H1c6bⁱⁱ—O2a—H1c3b1^iv	156.83	149.54	167.61
H1c6bⁱⁱ—O2a—H1c4b1^v	88.77	76.88	96.09
H1c6bⁱⁱ—O2a—H1c3c1^iv	168	168	168
O24w1^iv—O2a—H1c3b1^iv	66.92	61.57	75.25
O24w1^iv—O2a—H1c4b1^v	125.15	121.26	129.03
O24w''1^iv—O2a—Na14'1^iv	34.76 (11)	34.76 (11)	34.76 (11)
O24w''1^iv—O2a—H1c4b1^v	117.06	117.06	117.06
O24w''1^iv—O2a—H1c3c1^iv	87.44	87.44	87.44
Na14'1^iv—O2a—H1c4b1^v	151.72	151.72	151.72
Na14'1^iv—O2a—H1c3c1^iv	85.33	85.33	85.33
H1c3b1^iv—O2a—H1c4b1^v	110.12	109.67	110.57
H1c4b1^v—O2a—H1c3c1^iv	98.12	98.12	98.12
N1a—O3a—C7a	29.6 (2)	29.4 (2)	29.8 (2)
N1a—O3a—O28w	137.7 (2)	122.5 (2)	146.6 (2)
N1a—O3a—O28w'	115.4 (2)	115.4 (2)	115.4 (2)
N1a—O3a—O23w	153.0 (2)	147.8 (2)	157.88 (17)
N1a—O3a—Na2	101.9 (2)	99.8 (2)	103.9 (2)
N1a—O3a—Na16	171.34 (19)	171.34 (19)	171.34 (19)
N1a—O3a—C2a	60.91 (17)	60.77 (17)	61.06 (17)
N1a—O3a—H1c3a	105.46	104.93	105.91
N1a—O3a—Na21ⁱⁱⁱ	95.85 (18)	85.60 (16)	104.2 (2)
C7a—O3a—O28w	154.6 (3)	145.9 (3)	167.1 (3)
C7a—O3a—O28w'	135.7 (3)	135.7 (3)	135.7 (3)
C7a—O3a—O23w	127.7 (3)	124.4 (3)	130.3 (3)
C7a—O3a—Na2	125.4 (3)	124.5 (3)	126.2 (3)
C7a—O3a—Na16	153.8 (3)	153.8 (3)	153.8 (3)
C7a—O3a—C2a	31.3 (2)	31.2 (2)	31.5 (2)
C7a—O3a—H1c3a	75.88	75.44	76.29
C7a—O3a—Na21ⁱⁱⁱ	112.5 (3)	95.7 (3)	120.9 (3)
O28w—O3a—O23w	57.26 (16)	50.69 (13)	63.84 (18)
O28w—O3a—Na2	43.97 (17)	41.18 (17)	46.76 (18)
O28w—O3a—Na16	57.66 (14)	57.66 (14)	57.66 (14)
O28w—O3a—C2a	145.5 (2)	134.6 (2)	154.3 (2)
O28w—O3a—H1c3a	109.07	96.98	124.11
O28w—O3a—Na21ⁱⁱⁱ	91.49 (18)	87.12 (19)	95.86 (16)
O28w'—O3a—O23w	65.83 (19)	65.83 (19)	65.83 (19)
O28w'—O3a—C2a	145.5 (3)	145.5 (3)	145.5 (3)
O28w'—O3a—H1c3a	124.34	124.34	124.34
O28w'—O3a—Na21ⁱⁱⁱ	74.0 (2)	74.0 (2)	74.0 (2)
O23w—O3a—Na2	100.56 (19)	91.71 (17)	109.4 (2)
O23w—O3a—C2a	98.52 (18)	96.37 (19)	102.16 (19)
O23w—O3a—H1c3a	56.27	52.29	60.96
O23w—O3a—Na21ⁱⁱⁱ	92.59 (17)	78.74 (15)	107.54 (19)
Na2—O3a—C2a	144.7 (2)	139.6 (3)	149.8 (2)
Na2—O3a—H1c3a	138.32	130.13	146.52
Na2—O3a—Na21ⁱⁱⁱ	92.06 (19)	88.9 (2)	95.18 (17)
Na16—O3a—C2a	123.19 (18)	123.19 (18)	123.19 (18)
Na16—O3a—H1c3a	78.68	78.68	78.68
C2a—O3a—H1c3a	44.57	44.2	44.85
C2a—O3a—Na21ⁱⁱⁱ	124.77 (19)	105.26 (15)	139.1 (2)
H1c3a—O3a—Na21ⁱⁱⁱ	122.05	108.73	136.76
S1a—N1a—O1a	32.11 (12)	31.89 (12)	32.55 (12)
S1a—N1a—O2a	32.10 (12)	31.87 (12)	32.44 (12)
S1a—N1a—O3a	138.4 (2)	137.9 (2)	138.6 (2)
S1a—N1a—C7a	111.7 (3)	111.5 (3)	112.0 (3)
S1a—N1a—O18w	137.3 (2)	134.5 (2)	142.3 (2)
S1a—N1a—C1a	43.83 (15)	43.67 (15)	43.92 (15)
S1a—N1a—C2a	76.06 (19)	75.89 (19)	76.17 (19)
S1a—N1a—O28w1ⁱⁱⁱ	125.0 (3)	117.0 (2)	129.8 (3)
S1a—N1a—Na14'1^iv	87.14 (16)	87.14 (16)	87.14 (16)
S1a—N1a—Na14''1ⁱⁱⁱ	83.58 (16)	83.58 (16)	83.58 (16)
O1a—N1a—O2a	57.28 (14)	57.07 (14)	57.43 (14)
O1a—N1a—O3a	142.0 (2)	141.3 (2)	143.7 (2)
O1a—N1a—C7a	122.0 (3)	121.7 (3)	122.6 (3)
O1a—N1a—O18w	133.05 (16)	129.17 (17)	136.69 (16)
O1a—N1a—C1a	63.02 (17)	62.66 (17)	63.29 (17)
O1a—N1a—C2a	91.0 (2)	90.9 (2)	91.1 (2)
O1a—N1a—O28w1ⁱⁱⁱ	93.5 (2)	85.2 (2)	99.5 (2)
O1a—N1a—Na14'1^iv	100.69 (15)	100.69 (15)	100.69 (15)
O1a—N1a—Na14''1ⁱⁱⁱ	51.60 (11)	51.60 (11)	51.60 (11)
O2a—N1a—O3a	141.57 (19)	140.2 (2)	142.5 (2)
O2a—N1a—C7a	121.6 (3)	121.3 (3)	121.9 (3)
O2a—N1a—O18w	108.13 (17)	104.20 (17)	114.11 (18)
O2a—N1a—C1a	63.24 (17)	63.12 (17)	63.45 (17)
O2a—N1a—C2a	91.2 (2)	90.86 (19)	91.4 (2)
O2a—N1a—O28w1ⁱⁱⁱ	137.0 (2)	130.7 (2)	146.8 (2)
O2a—N1a—Na14'1^iv	55.69 (12)	55.69 (12)	55.69 (12)
O2a—N1a—Na14''1ⁱⁱⁱ	107.32 (15)	107.32 (15)	107.32 (15)
O3a—N1a—C7a	26.7 (2)	26.4 (2)	26.9 (2)
O3a—N1a—O18w	79.12 (16)	76.30 (16)	82.18 (16)
O3a—N1a—C1a	94.55 (18)	94.24 (18)	94.69 (18)
O3a—N1a—C2a	62.34 (17)	62.01 (17)	62.51 (17)
O3a—N1a—O28w1ⁱⁱⁱ	80.5 (2)	70.40 (19)	89.1 (2)
O3a—N1a—Na14'1^iv	117.57 (18)	117.57 (18)	117.57 (18)
O3a—N1a—Na14''1ⁱⁱⁱ	105.04 (17)	105.04 (17)	105.04 (17)
C7a—N1a—O18w	103.5 (3)	101.5 (3)	107.2 (3)
C7a—N1a—C1a	67.9 (3)	67.7 (3)	68.1 (3)
C7a—N1a—C2a	35.7 (2)	35.5 (3)	35.9 (2)
C7a—N1a—O28w1ⁱⁱⁱ	99.0 (3)	85.6 (3)	106.3 (3)
C7a—N1a—Na14'1^iv	126.8 (3)	126.8 (3)	126.8 (3)
C7a—N1a—Na14''1ⁱⁱⁱ	106.8 (3)	106.8 (3)	106.8 (3)
O18w—N1a—C1a	155.9 (3)	149.1 (3)	160.6 (2)
O18w—N1a—C2a	135.3 (2)	130.8 (2)	139.6 (3)
O18w—N1a—O28w1ⁱⁱⁱ	72.6 (2)	72.2 (2)	72.8 (2)
O18w—N1a—Na14''1ⁱⁱⁱ	103.05 (18)	103.05 (18)	103.05 (18)
C1a—N1a—C2a	32.23 (15)	32.19 (15)	32.29 (15)
C1a—N1a—O28w1ⁱⁱⁱ	133.7 (2)	120.9 (2)	148.0 (3)
C1a—N1a—Na14'1^iv	113.53 (16)	113.53 (16)	113.53 (16)
C1a—N1a—Na14''1ⁱⁱⁱ	95.82 (14)	95.82 (14)	95.82 (14)
C2a—N1a—O28w1ⁱⁱⁱ	121.5 (2)	105.9 (2)	134.3 (2)
C2a—N1a—Na14'1^iv	126.30 (17)	126.30 (17)	126.30 (17)
C2a—N1a—Na14''1ⁱⁱⁱ	103.10 (15)	103.10 (15)	103.10 (15)
O28w1ⁱⁱⁱ—N1a—Na14'1^iv	95.30 (15)	95.30 (15)	95.30 (15)
O28w1ⁱⁱⁱ—N1a—Na14''1ⁱⁱⁱ	41.87 (11)	41.87 (11)	41.87 (11)
S1a—C7a—O3a	161.1 (3)	160.8 (3)	161.7 (3)
S1a—C7a—N1a	37.4 (2)	37.2 (2)	37.5 (2)
S1a—C7a—C1a	42.85 (14)	42.71 (15)	43.04 (15)
S1a—C7a—C2a	75.3 (3)	75.2 (3)	75.6 (3)
S1a—C7a—C3a	99.8 (2)	99.5 (2)	100.3 (2)
S1a—C7a—H1c3a	119.65	119.24	120.14
O3a—C7a—N1a	123.7 (4)	123.3 (4)	124.1 (4)
O3a—C7a—C1a	155.9 (3)	155.6 (3)	156.2 (3)
O3a—C7a—C2a	123.5 (4)	123.2 (4)	123.7 (4)
O3a—C7a—C3a	99.0 (3)	98.5 (3)	99.4 (3)
O3a—C7a—H1c3a	79.21	78.71	79.69
N1a—C7a—C1a	80.3 (3)	80.0 (3)	80.6 (3)
N1a—C7a—C2a	112.7 (4)	112.4 (4)	113.1 (4)
N1a—C7a—C3a	137.3 (3)	136.7 (3)	137.8 (3)
N1a—C7a—H1c3a	157.04	156.34	157.64
C1a—C7a—C2a	32.5 (2)	32.4 (2)	32.5 (2)
C1a—C7a—C3a	57.00 (16)	56.76 (16)	57.28 (16)
C1a—C7a—H1c3a	76.8	76.49	77.1
C2a—C7a—C3a	24.54 (17)	24.32 (17)	24.75 (17)
C2a—C7a—H1c3a	44.34	44.06	44.57
C3a—C7a—H1c3a	19.8	19.74	19.84
O1b—S1b—O2b	114.6 (2)	114.0 (2)	115.3 (2)
O1b—S1b—N1b	110.9 (2)	110.0 (2)	111.9 (2)
O1b—S1b—C7b	121.48 (19)	118.50 (19)	124.4 (2)
O1b—S1b—C1b	111.3 (2)	111.0 (2)	111.8 (2)
O1b—S1b—C2b	121.7 (2)	118.0 (2)	125.0 (2)
O1b—S1b—C6b	101.2 (2)	99.8 (2)	102.5 (2)
O2b—S1b—N1b	111.0 (2)	110.7 (2)	111.2 (2)
O2b—S1b—C7b	120.56 (19)	118.38 (19)	122.5 (2)
O2b—S1b—C1b	110.4 (2)	109.6 (2)	111.0 (2)
O2b—S1b—C2b	120.5 (2)	117.5 (2)	123.8 (2)
O2b—S1b—C6b	99.7 (2)	98.5 (2)	100.7 (2)
N1b—S1b—C7b	31.0 (2)	31.0 (2)	31.12 (19)
N1b—S1b—C1b	97.43 (19)	97.1 (2)	97.7 (2)
N1b—S1b—C2b	65.84 (17)	65.51 (18)	66.21 (16)
N1b—S1b—C6b	119.03 (17)	118.66 (18)	119.22 (19)
C7b—S1b—C1b	66.46 (16)	66.16 (17)	66.81 (17)
C7b—S1b—C2b	34.81 (14)	34.54 (15)	35.19 (14)
C7b—S1b—C6b	88.07 (14)	87.70 (14)	88.34 (15)
C1b—S1b—C2b	31.69 (12)	31.28 (12)	32.11 (12)
C1b—S1b—C6b	21.62 (11)	21.53 (12)	21.77 (11)
C2b—S1b—C6b	53.30 (9)	52.90 (9)	53.59 (9)
S1b—O1b—O2b	32.80 (13)	32.35 (13)	33.18 (13)
S1b—O1b—N1b	36.79 (14)	36.35 (14)	37.37 (14)
S1b—O1b—C1b	38.28 (15)	38.17 (15)	38.48 (14)
S1b—O1b—O24w''1^vi	147.6 (3)	147.6 (3)	147.6 (3)
S1b—O1b—O23w1^iv	118.4 (2)	115.56 (19)	121.3 (2)
S1b—O1b—Na61^vi	151.3 (2)	150.4 (2)	152.7 (2)
S1b—O1b—Na16''1^iv	113.7 (4)	113.7 (4)	113.7 (4)
S1b—O1b—Na14'1^vi	149.6 (2)	149.6 (2)	149.6 (2)
S1b—O1b—H1c3a1^iv	104.96	101.21	116.14
O2b—O1b—N1b	61.33 (15)	61.20 (15)	61.52 (15)
O2b—O1b—C1b	62.46 (16)	62.34 (16)	62.65 (16)
O2b—O1b—O24w''1^vi	149.0 (2)	149.0 (2)	149.0 (2)
O2b—O1b—O23w1^iv	137.9 (2)	129.6 (2)	143.2 (2)
O2b—O1b—Na61^vi	145.7 (2)	118.42 (18)	171.71 (18)
O2b—O1b—Na16''1^iv	127.0 (4)	127.0 (4)	127.0 (4)
O2b—O1b—Na14'1^vi	123.13 (17)	123.13 (17)	123.13 (17)
O2b—O1b—H1c3a1^iv	135.2	132.61	141.04
N1b—O1b—C1b	58.79 (14)	58.54 (15)	58.95 (14)
N1b—O1b—O24w''1^vi	143.38 (19)	143.38 (19)	143.38 (19)
N1b—O1b—O23w1^iv	83.24 (18)	81.16 (17)	84.84 (18)
N1b—O1b—Na61^vi	128.80 (19)	114.5 (2)	151.2 (2)
N1b—O1b—Na16''1^iv	76.4 (4)	76.4 (4)	76.4 (4)
N1b—O1b—Na14'1^vi	172.8 (2)	172.8 (2)	172.8 (2)
N1b—O1b—H1c3a1^iv	89.28	76.72	108.47
C1b—O1b—O24w''1^vi	109.26 (18)	109.26 (18)	109.26 (18)
C1b—O1b—O23w1^iv	116.64 (18)	108.23 (16)	130.74 (18)
C1b—O1b—Na61^vi	140.69 (18)	125.78 (17)	149.24 (19)
C1b—O1b—Na16''1^iv	120.9 (3)	120.9 (3)	120.9 (3)
C1b—O1b—Na14'1^vi	127.75 (17)	127.75 (17)	127.75 (17)
C1b—O1b—H1c3a1^iv	76.08	71.01	79.99
O24w''1^vi—O1b—O23w1^iv	79.52 (18)	79.52 (18)	79.52 (18)
O24w''1^vi—O1b—Na14'1^vi	35.63 (11)	35.63 (11)	35.63 (11)
O23w1^iv—O1b—Na61^vi	39.35 (10)	37.06 (10)	41.65 (11)
O23w1^iv—O1b—Na14'1^vi	88.12 (17)	88.12 (17)	88.12 (17)
Na61^vi—O1b—Na16''1^iv	84.4 (3)	84.4 (3)	84.4 (3)
Na61^vi—O1b—H1c3a1^iv	72.64	55.36	88.67
Na16''1^iv—O1b—H1c3a1^iv	79.89	79.89	79.89
S1b—O2b—O1b	32.65 (13)	32.39 (14)	32.85 (13)
S1b—O2b—N1b	36.68 (14)	36.51 (13)	37.02 (14)
S1b—O2b—C1b	38.73 (15)	38.53 (15)	39.14 (15)
S1b—O2b—O28w1^vii	130.5 (3)	100.1 (2)	168.6 (3)
S1b—O2b—O24w'1^vii	135.3 (3)	135.3 (3)	135.3 (3)
S1b—O2b—O23w1^vii	143.4 (2)	142.6 (3)	144.5 (2)
S1b—O2b—O23w1ⁱⁱⁱ	129.8 (2)	110.8 (2)	140.0 (2)
S1b—O2b—Na61^vii	153.3 (2)	142.5 (2)	169.3 (3)
S1b—O2b—Na16'1ⁱⁱⁱ	118.1 (8)	118.1 (8)	118.1 (8)
S1b—O2b—Na16''1ⁱⁱⁱ	132.9 (4)	132.9 (4)	132.9 (4)
S1b—O2b—Na14''1^vii	129.2 (2)	129.2 (2)	129.2 (2)
S1b—O2b—H1c3a1ⁱⁱⁱ	105.24	96.8	109.62
O1b—O2b—N1b	61.10 (15)	60.89 (15)	61.31 (15)
O1b—O2b—C1b	62.88 (16)	62.56 (16)	63.11 (16)
O1b—O2b—O28w1^vii	98.1 (2)	67.68 (19)	136.2 (2)
O1b—O2b—O24w'1^vii	122.5 (2)	122.5 (2)	122.5 (2)
O1b—O2b—O23w1^vii	133.4 (2)	120.1 (2)	152.01 (18)
O1b—O2b—O23w1ⁱⁱⁱ	154.7 (2)	140.60 (19)	170.36 (19)
O1b—O2b—Na61^vii	143.82 (18)	113.08 (17)	177.00 (18)
O1b—O2b—Na16'1ⁱⁱⁱ	132.5 (8)	132.5 (8)	132.5 (8)
O1b—O2b—Na16''1ⁱⁱⁱ	148.8 (4)	148.8 (4)	148.8 (4)
O1b—O2b—Na14''1^vii	102.18 (15)	102.18 (15)	102.18 (15)
O1b—O2b—H1c3a1ⁱⁱⁱ	131.23	127.38	136.35
N1b—O2b—C1b	58.86 (15)	58.74 (15)	59.03 (14)
N1b—O2b—O28w1^vii	136.1 (2)	124.5 (2)	148.7 (3)
N1b—O2b—O24w'1^vii	160.1 (2)	160.1 (2)	160.1 (2)
N1b—O2b—O23w1^vii	113.65 (18)	106.06 (15)	119.9 (2)
N1b—O2b—O23w1ⁱⁱⁱ	97.62 (18)	79.85 (17)	109.41 (18)
N1b—O2b—Na61^vii	147.9 (2)	121.30 (16)	168.4 (2)
N1b—O2b—Na16'1ⁱⁱⁱ	81.6 (8)	81.6 (8)	81.6 (8)
N1b—O2b—Na16''1ⁱⁱⁱ	96.6 (3)	96.6 (3)	96.6 (3)
N1b—O2b—Na14''1^vii	163.3 (2)	163.3 (2)	163.3 (2)
N1b—O2b—H1c3a1ⁱⁱⁱ	98.77	84.82	109.38
C1b—O2b—O28w1^vii	137.4 (2)	114.0 (2)	150.7 (2)
C1b—O2b—O24w'1^vii	103.98 (19)	103.98 (19)	103.98 (19)
C1b—O2b—O23w1^vii	158.69 (18)	134.65 (17)	176.49 (19)
C1b—O2b—O23w1ⁱⁱⁱ	112.97 (19)	95.30 (19)	130.8 (2)
C1b—O2b—Na61^vii	127.02 (19)	116.02 (17)	135.7 (2)
C1b—O2b—Na16'1ⁱⁱⁱ	123.0 (4)	123.0 (4)	123.0 (4)
C1b—O2b—Na16''1ⁱⁱⁱ	127.13 (19)	127.13 (19)	127.13 (19)
C1b—O2b—Na14''1^vii	117.68 (16)	117.68 (16)	117.68 (16)
C1b—O2b—H1c3a1ⁱⁱⁱ	70.14	65.4	73.36
O28w1^vii—O2b—O24w'1^vii	66.82 (16)	66.82 (16)	66.82 (16)
O28w1^vii—O2b—O23w1^vii	57.15 (15)	45.31 (14)	69.53 (16)
O28w1^vii—O2b—O23w1ⁱⁱⁱ	84.54 (18)	76.55 (17)	96.94 (18)
O28w1^vii—O2b—Na61^vii	47.17 (14)	43.17 (13)	51.62 (15)
O28w1^vii—O2b—Na16'1ⁱⁱⁱ	122.3 (4)	122.3 (4)	122.3 (4)
O28w1^vii—O2b—Na16''1ⁱⁱⁱ	118.1 (2)	118.1 (2)	118.1 (2)
O28w1^vii—O2b—Na14''1^vii	41.61 (11)	41.61 (11)	41.61 (11)
O28w1^vii—O2b—H1c3a1ⁱⁱⁱ	113.18	93.99	123.84
O24w'1^vii—O2b—O23w1ⁱⁱⁱ	79.7 (2)	79.7 (2)	79.7 (2)
O24w'1^vii—O2b—Na14''1^vii	30.77 (13)	30.77 (13)	30.77 (13)
O23w1^vii—O2b—O23w1ⁱⁱⁱ	47.11 (14)	39.85 (14)	54.37 (14)
O23w1^vii—O2b—Na61^vii	42.53 (13)	30.72 (8)	52.54 (17)
O23w1^vii—O2b—Na16'1ⁱⁱⁱ	53.6 (4)	53.6 (4)	53.6 (4)
O23w1^vii—O2b—Na16''1ⁱⁱⁱ	49.37 (18)	49.37 (18)	49.37 (18)
O23w1^vii—O2b—H1c3a1ⁱⁱⁱ	92.8	71	106.43
O23w1ⁱⁱⁱ—O2b—Na61^vii	44.69 (11)	41.46 (10)	47.92 (12)
O23w1ⁱⁱⁱ—O2b—Na14''1^vii	90.66 (18)	90.66 (18)	90.66 (18)
Na61^vii—O2b—Na16'1ⁱⁱⁱ	97.3 (7)	97.3 (7)	97.3 (7)
Na61^vii—O2b—Na16''1ⁱⁱⁱ	84.1 (3)	84.1 (3)	84.1 (3)
Na61^vii—O2b—H1c3a1ⁱⁱⁱ	68.05	52.22	82.01
Na16'1ⁱⁱⁱ—O2b—Na16''1ⁱⁱⁱ	16.7 (9)	16.7 (9)	16.7 (9)
Na16'1ⁱⁱⁱ—O2b—H1c3a1ⁱⁱⁱ	87.36	87.36	87.36
Na16''1ⁱⁱⁱ—O2b—H1c3a1ⁱⁱⁱ	75.43	75.43	75.43
N1b—O3b—C7b	29.2 (3)	29.0 (3)	29.4 (3)
N1b—O3b—O28w	138.6 (3)	115.5 (3)	151.0 (2)
N1b—O3b—O28w'	111.9 (3)	111.9 (3)	111.9 (3)
N1b—O3b—O28w''	118.2 (3)	118.2 (3)	118.2 (3)
N1b—O3b—Na2	104.7 (2)	101.5 (2)	108.0 (2)
N1b—O3b—Na14	159.7 (2)	159.7 (2)	159.7 (2)
N1b—O3b—C2b	61.11 (15)	60.95 (16)	61.41 (15)
N1b—O3b—C3b	87.89 (16)	87.45 (14)	88.21 (15)
N1b—O3b—H1c3b	106.74	106.01	107.16
N1b—O3b—O18w1ⁱⁱⁱ	137.6 (2)	121.2 (2)	148.23 (19)
N1b—O3b—O19w'1ⁱⁱⁱ	98.8 (2)	98.8 (2)	98.8 (2)
N1b—O3b—O19w''1ⁱⁱⁱ	110.5 (2)	110.5 (2)	110.5 (2)
N1b—O3b—Na21ⁱⁱⁱ	97.4 (2)	84.37 (16)	104.7 (2)
C7b—O3b—O28w	152.5 (4)	141.5 (4)	168.9 (3)
C7b—O3b—O28w'	129.2 (4)	129.2 (4)	129.2 (4)
C7b—O3b—O28w''	127.4 (4)	127.4 (4)	127.4 (4)
C7b—O3b—Na2	127.6 (4)	127.1 (4)	128.2 (3)
C7b—O3b—Na14	152.1 (4)	152.1 (4)	152.1 (4)
C7b—O3b—C2b	31.9 (3)	31.6 (3)	32.2 (3)
C7b—O3b—C3b	58.7 (3)	58.5 (3)	58.8 (3)
C7b—O3b—H1c3b	77.52	77.04	77.73
C7b—O3b—O18w1ⁱⁱⁱ	140.3 (3)	120.6 (3)	163.0 (3)
C7b—O3b—O19w'1ⁱⁱⁱ	116.5 (4)	116.5 (4)	116.5 (4)
C7b—O3b—O19w''1ⁱⁱⁱ	123.6 (4)	123.6 (4)	123.6 (4)
C7b—O3b—Na21ⁱⁱⁱ	111.1 (3)	91.8 (3)	124.4 (3)
O28w—O3b—Na2	47.34 (19)	45.13 (19)	49.55 (19)
O28w—O3b—Na14	50.99 (14)	50.99 (14)	50.99 (14)
O28w—O3b—C2b	142.9 (2)	125.6 (2)	158.9 (2)
O28w—O3b—C3b	123.21 (19)	103.15 (18)	147.6 (2)
O28w—O3b—H1c3b	106.53	86.45	132.29
O28w—O3b—O18w1ⁱⁱⁱ	67.53 (15)	65.11 (14)	69.95 (16)
O28w—O3b—O19w'1ⁱⁱⁱ	70.89 (17)	70.89 (17)	70.89 (17)
O28w—O3b—O19w''1ⁱⁱⁱ	72.9 (2)	72.9 (2)	72.9 (2)
O28w—O3b—Na21ⁱⁱⁱ	97.49 (18)	95.7 (2)	99.32 (16)
O28w'—O3b—O28w''	15.4 (3)	15.4 (3)	15.4 (3)
O28w'—O3b—C2b	137.5 (2)	137.5 (2)	137.5 (2)
O28w'—O3b—H1c3b	118.77	118.77	118.77
O28w'—O3b—Na21ⁱⁱⁱ	85.7 (2)	85.7 (2)	85.7 (2)
O28w''—O3b—C2b	125.9 (3)	125.9 (3)	125.9 (3)
O28w''—O3b—H1c3b	103.54	103.54	103.54
O28w''—O3b—Na21ⁱⁱⁱ	97.3 (3)	97.3 (3)	97.3 (3)
Na2—O3b—C2b	146.3 (2)	138.9 (3)	153.7 (2)
Na2—O3b—C3b	146.4 (2)	135.5 (2)	157.3 (2)
Na2—O3b—H1c3b	135.71	125.55	145.87
Na2—O3b—O18w1ⁱⁱⁱ	95.18 (17)	94.80 (17)	95.56 (17)
Na2—O3b—Na21ⁱⁱⁱ	97.0 (2)	96.5 (2)	97.56 (18)
Na14—O3b—C2b	124.8 (2)	124.8 (2)	124.8 (2)
Na14—O3b—H1c3b	81.93	81.93	81.93
Na14—O3b—O19w'1ⁱⁱⁱ	90.66 (14)	90.66 (14)	90.66 (14)
Na14—O3b—O19w''1ⁱⁱⁱ	81.69 (17)	81.69 (17)	81.69 (17)
C2b—O3b—C3b	26.79 (10)	26.32 (9)	27.07 (10)
C2b—O3b—H1c3b	45.64	44.89	46.05
C2b—O3b—O18w1ⁱⁱⁱ	123.11 (18)	110.97 (19)	142.02 (18)
C2b—O3b—O19w'1ⁱⁱⁱ	129.5 (2)	129.5 (2)	129.5 (2)
C2b—O3b—O19w''1ⁱⁱⁱ	128.2 (2)	128.2 (2)	128.2 (2)
C2b—O3b—Na21ⁱⁱⁱ	120.2 (2)	99.87 (17)	136.7 (2)
C3b—O3b—H1c3b	18.87	18.57	19.01
C3b—O3b—O18w1ⁱⁱⁱ	103.43 (16)	94.64 (15)	117.36 (15)
C3b—O3b—O19w'1ⁱⁱⁱ	129.9 (2)	129.9 (2)	129.9 (2)
C3b—O3b—O19w''1ⁱⁱⁱ	121.3 (2)	121.3 (2)	121.3 (2)
C3b—O3b—Na21ⁱⁱⁱ	119.6 (2)	104.08 (18)	134.0 (2)
H1c3b—O3b—O18w1ⁱⁱⁱ	89.15	79.55	99.84
H1c3b—O3b—O19w'1ⁱⁱⁱ	123.58	123.58	123.58
H1c3b—O3b—O19w''1ⁱⁱⁱ	111.83	111.83	111.83
H1c3b—O3b—Na21ⁱⁱⁱ	115.42	104.84	126.85
O18w1ⁱⁱⁱ—O3b—Na21ⁱⁱⁱ	42.21 (19)	37.28 (17)	45.2 (2)
O19w'1ⁱⁱⁱ—O3b—O19w''1ⁱⁱⁱ	13.6 (3)	13.6 (3)	13.6 (3)
S1b—N1b—O1b	32.28 (14)	31.80 (14)	32.76 (13)
S1b—N1b—O2b	32.33 (13)	32.24 (13)	32.53 (14)
S1b—N1b—O3b	137.6 (3)	137.4 (2)	137.8 (3)
S1b—N1b—C7b	110.9 (3)	110.6 (4)	111.2 (3)
S1b—N1b—O18w	136.1 (2)	132.2 (2)	139.1 (2)
S1b—N1b—O18w'	120.3 (2)	120.3 (2)	120.3 (2)
S1b—N1b—C1b	43.46 (14)	43.00 (14)	43.77 (14)
S1b—N1b—C2b	75.99 (19)	75.7 (2)	76.4 (2)
S1b—N1b—O28w1ⁱⁱⁱ	122.1 (3)	111.5 (2)	132.6 (3)
O1b—N1b—O2b	57.57 (14)	57.16 (15)	57.85 (14)
O1b—N1b—O3b	142.0 (2)	139.7 (2)	145.0 (2)
O1b—N1b—C7b	121.7 (3)	119.3 (3)	123.9 (3)
O1b—N1b—O18w	105.97 (19)	101.16 (19)	110.96 (19)
O1b—N1b—O18w'	89.43 (17)	89.43 (17)	89.43 (17)
O1b—N1b—C1b	63.18 (16)	62.52 (15)	63.56 (15)
O1b—N1b—C2b	91.45 (19)	89.85 (18)	92.60 (19)
O1b—N1b—O28w1ⁱⁱⁱ	132.6 (2)	121.7 (2)	141.7 (2)
O2b—N1b—O3b	140.6 (2)	137.6 (2)	142.7 (2)
O2b—N1b—C7b	120.7 (3)	118.0 (4)	122.8 (3)
O2b—N1b—O18w	135.6 (2)	129.7 (2)	140.9 (2)
O2b—N1b—O18w'	124.44 (19)	124.44 (19)	124.44 (19)
O2b—N1b—C1b	62.83 (16)	62.40 (17)	63.28 (16)
O2b—N1b—C2b	90.86 (19)	88.9 (2)	92.63 (18)
O2b—N1b—O28w1ⁱⁱⁱ	90.3 (2)	79.2 (2)	100.4 (2)
O3b—N1b—C7b	26.7 (2)	26.5 (2)	26.8 (2)
O3b—N1b—O18w	79.82 (17)	75.68 (18)	83.05 (18)
O3b—N1b—O18w'	91.94 (17)	91.94 (17)	91.94 (17)
O3b—N1b—C1b	94.18 (19)	93.95 (18)	94.6 (2)
O3b—N1b—C2b	61.61 (16)	61.42 (15)	61.82 (17)
O3b—N1b—O28w1ⁱⁱⁱ	84.9 (2)	77.4 (2)	93.2 (2)
C7b—N1b—O18w	103.4 (3)	98.1 (3)	106.3 (3)
C7b—N1b—O18w'	112.1 (3)	112.1 (3)	112.1 (3)
C7b—N1b—C1b	67.5 (3)	67.4 (3)	67.8 (3)
C7b—N1b—C2b	34.9 (2)	34.7 (2)	35.2 (2)
C7b—N1b—O28w1ⁱⁱⁱ	103.5 (3)	98.9 (3)	112.2 (3)
O18w—N1b—C1b	151.6 (3)	145.9 (3)	162.4 (3)
O18w—N1b—C2b	132.9 (2)	126.6 (2)	139.4 (2)
O18w—N1b—O28w1ⁱⁱⁱ	74.2 (2)	72.8 (2)	76.1 (2)
O18w'—N1b—C1b	143.2 (3)	143.2 (3)	143.2 (3)
O18w'—N1b—C2b	134.4 (2)	134.4 (2)	134.4 (2)
O18w'—N1b—O28w1ⁱⁱⁱ	77.8 (2)	77.8 (2)	77.8 (2)
C1b—N1b—C2b	32.60 (12)	32.21 (12)	32.83 (12)
C1b—N1b—O28w1ⁱⁱⁱ	134.3 (3)	123.2 (2)	138.8 (3)
C2b—N1b—O28w1ⁱⁱⁱ	124.6 (3)	118.3 (2)	132.3 (3)
S1b—C7b—O3b	162.1 (4)	162.0 (4)	162.3 (4)
S1b—C7b—N1b	38.1 (2)	37.8 (2)	38.3 (2)
S1b—C7b—C1b	42.80 (11)	42.39 (12)	43.12 (11)
S1b—C7b—C2b	75.8 (2)	75.4 (2)	76.0 (2)
S1b—C7b—C3b	100.62 (18)	100.13 (17)	100.94 (19)
S1b—C7b—H1c3b	120.56	119.89	120.95
O3b—C7b—N1b	124.1 (5)	123.8 (5)	124.5 (4)
O3b—C7b—C1b	155.0 (4)	154.5 (4)	155.5 (4)
O3b—C7b—C2b	122.0 (4)	121.8 (4)	122.5 (5)
O3b—C7b—C3b	97.2 (3)	96.9 (3)	97.5 (3)
O3b—C7b—H1c3b	77.28	76.93	77.77
N1b—C7b—C1b	80.8 (3)	80.6 (3)	80.9 (3)
N1b—C7b—C2b	113.9 (4)	113.7 (3)	114.2 (4)
N1b—C7b—C3b	138.7 (3)	137.9 (3)	139.0 (3)
N1b—C7b—H1c3b	158.6	157.7	158.97
C1b—C7b—C2b	33.08 (18)	32.76 (17)	33.44 (18)
C1b—C7b—C3b	57.87 (14)	57.02 (14)	58.37 (15)
C1b—C7b—H1c3b	77.83	76.79	78.42
C2b—C7b—C3b	24.81 (17)	24.27 (16)	25.25 (17)
C2b—C7b—H1c3b	44.76	44.03	45.29
C3b—C7b—H1c3b	19.96	19.77	20.05
O3a—O28w—O3b	75.02 (16)	56.77 (12)	96.5 (2)
O3a—O28w—Na6	91.4 (2)	88.2 (2)	94.7 (2)
O3a—O28w—Na2	44.22 (19)	42.59 (19)	45.86 (19)
O3a—O28w—Na16	46.28 (12)	46.28 (12)	46.28 (12)
O3a—O28w—Na14	137.0 (3)	137.0 (3)	137.0 (3)
O3a—O28w—N1a1^iv	137.8 (2)	130.3 (2)	151.7 (2)
O3a—O28w—N1b1^iv	76.58 (18)	73.32 (18)	80.07 (17)
O3a—O28w—Na21^iv	92.28 (19)	84.98 (17)	98.9 (2)
O3b—O28w—Na6	90.4 (2)	89.7 (2)	91.1 (2)
O3b—O28w—Na2	45.01 (19)	43.50 (19)	46.52 (19)
O3b—O28w—Na16	95.9 (2)	95.9 (2)	95.9 (2)
O3b—O28w—Na14	51.33 (14)	51.33 (14)	51.33 (14)
O3b—O28w—N1a1^iv	75.37 (16)	67.01 (15)	85.36 (17)
O3b—O28w—N1b1^iv	142.1 (2)	127.5 (2)	168.8 (3)
O3b—O28w—Na21^iv	92.11 (18)	85.08 (17)	96.4 (2)
Na6—O28w—Na2	123.5 (3)	119.9 (3)	127.0 (3)
Na6—O28w—N1a1^iv	121.8 (3)	117.2 (3)	126.3 (3)
Na2—O28w—N1a1^iv	86.9 (2)	84.4 (2)	89.3 (2)
Na16—O28w—Na14	103.0 (2)	103.0 (2)	103.0 (2)
Na16—O28w—N1b1^iv	85.31 (19)	85.31 (19)	85.31 (19)
Na16—O28w—Na21^iv	144.2 (3)	144.2 (3)	144.2 (3)
Na14—O28w—N1b1^iv	139.2 (3)	139.2 (3)	139.2 (3)
Na14—O28w—Na21^iv	111.0 (2)	111.0 (2)	111.0 (2)
N1a1^iv—O28w—N1b1^iv	109.4 (2)	102.0 (2)	115.8 (2)
N1a1^iv—O28w—Na21^iv	59.30 (16)	57.21 (15)	62.49 (17)
N1b1^iv—O28w—Na21^iv	63.77 (17)	53.81 (15)	76.6 (2)
O3a—O28w'—O3b	91.5 (2)	91.5 (2)	91.5 (2)
O3a—O28w'—O28w''	156.6 (10)	156.6 (10)	156.6 (10)
O3a—O28w'—O18w''	75.4 (2)	75.4 (2)	75.4 (2)
O3a—O28w'—Na6	90.5 (2)	90.5 (2)	90.5 (2)
O3a—O28w'—Na2'1^iv	136.0 (3)	136.0 (3)	136.0 (3)
O3a—O28w'—Na2''1^iv	114.1 (3)	114.1 (3)	114.1 (3)
O3b—O28w'—O28w''	91.8 (10)	91.8 (10)	91.8 (10)
O3b—O28w'—O18w''	82.1 (2)	82.1 (2)	82.1 (2)
O3b—O28w'—Na6	98.9 (2)	98.9 (2)	98.9 (2)
O3b—O28w'—Na2'1^iv	128.3 (3)	128.3 (3)	128.3 (3)
O3b—O28w'—Na2''1^iv	114.4 (3)	114.4 (3)	114.4 (3)
O28w''—O28w'—O18w''	127.9 (10)	127.9 (10)	127.9 (10)
O28w''—O28w'—Na6	66.1 (10)	66.1 (10)	66.1 (10)
O28w''—O28w'—Na2'1^iv	54.0 (9)	54.0 (9)	54.0 (9)
O28w''—O28w'—Na2''1^iv	85.3 (10)	85.3 (10)	85.3 (10)
O18w''—O28w'—Na6	166.0 (3)	166.0 (3)	166.0 (3)
O18w''—O28w'—Na2'1^iv	90.6 (3)	90.6 (3)	90.6 (3)
O18w''—O28w'—Na2''1^iv	52.4 (2)	52.4 (2)	52.4 (2)
Na6—O28w'—Na2'1^iv	99.5 (2)	99.5 (2)	99.5 (2)
Na6—O28w'—Na2''1^iv	136.8 (3)	136.8 (3)	136.8 (3)
Na2'1^iv—O28w'—Na2''1^iv	38.15 (13)	38.15 (13)	38.15 (13)
O3b—O28w''—O28w'	72.8 (10)	72.8 (10)	72.8 (10)
O3b—O28w''—Na6	100.9 (4)	100.9 (4)	100.9 (4)
O3b—O28w''—N1a1^iv	95.9 (3)	95.9 (3)	95.9 (3)
O3b—O28w''—O2b1^viii	140.6 (4)	140.6 (4)	140.6 (4)
O3b—O28w''—Na2'1^iv	140.1 (5)	140.1 (5)	140.1 (5)
O3b—O28w''—Na2''1^iv	108.4 (4)	108.4 (4)	108.4 (4)
O28w'—O28w''—Na6	98.4 (10)	98.4 (10)	98.4 (10)
O28w'—O28w''—N1a1^iv	137.9 (11)	137.9 (11)	137.9 (11)
O28w'—O28w''—O2b1^viii	131.4 (11)	131.4 (11)	131.4 (11)
O28w'—O28w''—Na2'1^iv	108.7 (11)	108.7 (11)	108.7 (11)
O28w'—O28w''—Na2''1^iv	76.8 (10)	76.8 (10)	76.8 (10)
Na6—O28w''—N1a1^iv	123.7 (4)	123.7 (4)	123.7 (4)
Na6—O28w''—O2b1^viii	51.4 (2)	51.4 (2)	51.4 (2)
Na6—O28w''—Na2'1^iv	117.7 (5)	117.7 (5)	117.7 (5)
Na6—O28w''—Na2''1^iv	147.0 (5)	147.0 (5)	147.0 (5)
N1a1^iv—O28w''—O2b1^viii	82.9 (3)	82.9 (3)	82.9 (3)
N1a1^iv—O28w''—Na2'1^iv	55.3 (3)	55.3 (3)	55.3 (3)
N1a1^iv—O28w''—Na2''1^iv	68.5 (3)	68.5 (3)	68.5 (3)
O2b1^viii—O28w''—Na2'1^iv	69.2 (3)	69.2 (3)	69.2 (3)
O2b1^viii—O28w''—Na2''1^iv	107.6 (4)	107.6 (4)	107.6 (4)
Na2'1^iv—O28w''—Na2''1^iv	39.5 (2)	39.5 (2)	39.5 (2)
N1a—O18w—N1b	110.8 (3)	105.8 (3)	117.2 (3)
N1a—O18w—Na2	87.2 (3)	86.7 (3)	87.8 (3)
N1a—O18w—Na61^iv	112.3 (3)	100.1 (3)	121.7 (3)
N1a—O18w—Na21^iv	117.9 (2)	114.1 (2)	124.0 (3)
N1b—O18w—Na2	86.2 (3)	85.9 (3)	86.4 (3)
N1b—O18w—Na61^iv	116.1 (3)	107.0 (2)	123.7 (3)
N1b—O18w—Na21^iv	115.8 (3)	112.0 (2)	118.9 (3)
Na2—O18w—Na61^iv	124.8 (3)	122.1 (3)	127.4 (4)
Na61^iv—O18w—Na21^iv	78.0 (2)	69.42 (19)	91.6 (3)
N1b—O18w'—O18w''	125.4 (10)	125.4 (10)	125.4 (10)
N1b—O18w'—O3b'1^iv	158.0 (3)	158.0 (3)	158.0 (3)
N1b—O18w'—Na2''1^iv	110.3 (3)	110.3 (3)	110.3 (3)
N1b—O18w'—Na16'1^iv	96.3 (6)	96.3 (6)	96.3 (6)
N1b—O18w'—Na16''1^iv	79.9 (5)	79.9 (5)	79.9 (5)
N1b—O18w'—Na14'1^iv	130.5 (3)	130.5 (3)	130.5 (3)
O18w''—O18w'—O3b'1^iv	32.9 (8)	32.9 (8)	32.9 (8)
O18w''—O18w'—Na2''1^iv	47.0 (8)	47.0 (8)	47.0 (8)
O18w''—O18w'—Na16'1^iv	117.0 (11)	117.0 (11)	117.0 (11)
O18w''—O18w'—Na16''1^iv	130.5 (11)	130.5 (11)	130.5 (11)
O18w''—O18w'—Na14'1^iv	76.6 (9)	76.6 (9)	76.6 (9)
O3b'1^iv—O18w'—Na2''1^iv	59.25 (17)	59.25 (17)	59.25 (17)
O3b'1^iv—O18w'—Na16'1^iv	99.5 (6)	99.5 (6)	99.5 (6)
O3b'1^iv—O18w'—Na16''1^iv	116.2 (6)	116.2 (6)	116.2 (6)
O3b'1^iv—O18w'—Na14'1^iv	55.51 (19)	55.51 (19)	55.51 (19)
Na2''1^iv—O18w'—Na16'1^iv	77.1 (4)	77.1 (4)	77.1 (4)
Na2''1^iv—O18w'—Na16''1^iv	86.1 (4)	86.1 (4)	86.1 (4)
Na2''1^iv—O18w'—Na14'1^iv	114.8 (3)	114.8 (3)	114.8 (3)
Na16'1^iv—O18w'—Na16''1^iv	16.7 (7)	16.7 (7)	16.7 (7)
Na16'1^iv—O18w'—Na14'1^iv	112.5 (5)	112.5 (5)	112.5 (5)
Na16''1^iv—O18w'—Na14'1^iv	121.9 (4)	121.9 (4)	121.9 (4)
O28w'—O18w''—O18w'	123.9 (8)	123.9 (8)	123.9 (8)
O28w'—O18w''—O3b'1^iv	96.1 (3)	96.1 (3)	96.1 (3)
O28w'—O18w''—Na2''1^iv	50.36 (19)	50.36 (19)	50.36 (19)
O28w'—O18w''—Na16'1^iv	114.8 (4)	114.8 (4)	114.8 (4)
O28w'—O18w''—Na16''1^iv	112.8 (3)	112.8 (3)	112.8 (3)
O28w'—O18w''—Na14'1^iv	142.2 (3)	142.2 (3)	142.2 (3)
O18w'—O18w''—O3b'1^iv	138.0 (10)	138.0 (10)	138.0 (10)
O18w'—O18w''—Na2''1^iv	121.2 (10)	121.2 (10)	121.2 (10)
O18w'—O18w''—Na16'1^iv	50.7 (10)	50.7 (10)	50.7 (10)
O18w'—O18w''—Na16''1^iv	37.6 (9)	37.6 (9)	37.6 (9)
O18w'—O18w''—Na14'1^iv	86.2 (9)	86.2 (9)	86.2 (9)
O3b'1^iv—O18w''—Na2''1^iv	72.7 (2)	72.7 (2)	72.7 (2)
O3b'1^iv—O18w''—Na16'1^iv	103.9 (6)	103.9 (6)	103.9 (6)
O3b'1^iv—O18w''—Na16''1^iv	119.0 (5)	119.0 (5)	119.0 (5)
O3b'1^iv—O18w''—Na14'1^iv	65.1 (2)	65.1 (2)	65.1 (2)
Na2''1^iv—O18w''—Na16'1^iv	77.8 (4)	77.8 (4)	77.8 (4)
Na2''1^iv—O18w''—Na16''1^iv	86.0 (4)	86.0 (4)	86.0 (4)
Na2''1^iv—O18w''—Na14'1^iv	136.5 (3)	136.5 (3)	136.5 (3)
Na16'1^iv—O18w''—Na16''1^iv	15.4 (7)	15.4 (7)	15.4 (7)
Na16'1^iv—O18w''—Na14'1^iv	101.9 (4)	101.9 (4)	101.9 (4)
Na16''1^iv—O18w''—Na14'1^iv	104.9 (3)	104.9 (3)	104.9 (3)
Na6—O24w—H1c3aⁱⁱⁱ	77.94	76.68	79.93
Na6—O24w—H1c3b	111.58	103.16	119.75
Na6—O24w—O1a1^iv	115.7 (2)	107.6 (2)	125.4 (2)
Na6—O24w—O2a1ⁱⁱⁱ	126.0 (2)	118.4 (2)	133.7 (2)
Na14—O24w—O2a1ⁱⁱⁱ	138.3 (2)	138.3 (2)	138.3 (2)
Na14—O24w—O1b1	124.8 (2)	124.8 (2)	124.8 (2)
H1c3aⁱⁱⁱ—O24w—H1c3b	167.24	159.8	179.48
H1c3aⁱⁱⁱ—O24w—O1a1^iv	112.52	105.95	116.53
H1c3aⁱⁱⁱ—O24w—O2a1ⁱⁱⁱ	113.2	109.24	116.08
H1c3aⁱⁱⁱ—O24w—O1b1	63.36	55.93	73.37
H1c3b—O24w—O1a1^iv	63.87	54.14	74.33
H1c3b—O24w—O2a1ⁱⁱⁱ	59.87	50.29	67.67
H1c3b—O24w—O1b1	121.82	104.84	139.17
O1a1^iv—O24w—O2a1ⁱⁱⁱ	107.87 (18)	100.76 (17)	118.16 (19)
O1a1^iv—O24w—O1b1	169.1 (2)	165.9 (2)	173.9 (2)
O2a1ⁱⁱⁱ—O24w—O1b1	77.76 (16)	66.73 (14)	83.96 (17)
O3a—O23w—Na6	95.36 (16)	81.32 (13)	103.75 (18)
O3a—O23w—Na6ⁱⁱⁱ	129.3 (2)	126.3 (2)	132.3 (2)
O3a—O23w—Na16ⁱⁱⁱ	166.34 (17)	166.34 (17)	166.34 (17)
O3a—O23w—H1c3a	55.75	43.27	62.96
O3a—O23w—O1b1ⁱⁱⁱ	101.60 (16)	87.64 (14)	127.39 (19)
O3a—O23w—O1b''1^iv	100.60 (18)	100.60 (18)	100.60 (18)
O3a—O23w—O2b1^iv	89.81 (14)	88.42 (15)	91.20 (14)
O3a—O23w—O2b'1^iv	114.6 (2)	114.6 (2)	114.6 (2)
Na6—O23w—Na6ⁱⁱⁱ	98.3 (2)	97.9 (2)	98.6 (2)
Na6—O23w—Na16ⁱⁱⁱ	85.38 (16)	85.38 (16)	85.38 (16)
Na6—O23w—H1c3a	145.7	124.21	161.82
Na6—O23w—O1b1ⁱⁱⁱ	117.18 (19)	104.42 (18)	126.0 (2)
Na6—O23w—O1b''1^iv	94.8 (2)	94.8 (2)	94.8 (2)
Na6—O23w—O2b1^iv	115.62 (19)	101.92 (18)	129.3 (2)
Na6—O23w—O2b'1^iv	103.6 (2)	103.6 (2)	103.6 (2)
Na6ⁱⁱⁱ—O23w—H1c3a	81.96	81.6	82.32
Na6ⁱⁱⁱ—O23w—O1b''1^iv	120.6 (2)	120.6 (2)	120.6 (2)
Na6ⁱⁱⁱ—O23w—O2b'1^iv	102.13 (18)	102.13 (18)	102.13 (18)
Na16ⁱⁱⁱ—O23w—O1b1ⁱⁱⁱ	102.81 (17)	102.81 (17)	102.81 (17)
Na16ⁱⁱⁱ—O23w—O2b1^iv	94.83 (16)	94.83 (16)	94.83 (16)
H1c3a—O23w—O1b1ⁱⁱⁱ	64.23	56.51	76.68
H1c3a—O23w—O1b''1^iv	110.13	110.13	110.13
H1c3a—O23w—O2b1^iv	68.2	66.98	69.41
H1c3a—O23w—O2b'1^iv	104.64	104.64	104.64
O1b1ⁱⁱⁱ—O23w—O1b''1^iv	156.07 (19)	156.07 (19)	156.07 (19)
O1b1ⁱⁱⁱ—O23w—O2b1^iv	104.77 (16)	103.44 (18)	106.10 (14)
O1b1ⁱⁱⁱ—O23w—O2b'1^iv	138.03 (18)	138.03 (18)	138.03 (18)
O1b''1^iv—O23w—O2b'1^iv	19.08 (12)	19.08 (12)	19.08 (12)
O28w—Na6—O24w	96.8 (2)	89.3 (2)	104.3 (2)
O28w—Na6—O23w	86.3 (2)	84.9 (2)	87.6 (2)
O28w—Na6—O23wⁱⁱⁱ	88.6 (2)	88.6 (2)	88.6 (2)
O28w—Na6—O1b1	170.7 (2)	170.7 (2)	170.7 (2)
O28w—Na6—O1b'1	161.2 (3)	161.2 (3)	161.2 (3)
O28w—Na6—O2b1^viii	83.60 (19)	83.60 (19)	83.60 (19)
O28w—Na6—O2b''1	158.8 (3)	158.8 (3)	158.8 (3)
O28w—Na6—O18w1ⁱⁱⁱ	96.2 (2)	90.0 (2)	102.3 (2)
O28w'—Na6—O28w''	15.5 (3)	15.5 (3)	15.5 (3)
O28w'—Na6—O24w	98.9 (2)	98.9 (2)	98.9 (2)
O28w'—Na6—O23w	73.8 (2)	73.8 (2)	73.8 (2)
O28w'—Na6—O23wⁱⁱⁱ	154.8 (2)	154.8 (2)	154.8 (2)
O28w'—Na6—O2b1^viii	82.81 (19)	82.81 (19)	82.81 (19)
O28w'—Na6—O18w1ⁱⁱⁱ	81.62 (19)	81.62 (19)	81.62 (19)
O28w''—Na6—O24w	87.8 (3)	87.8 (3)	87.8 (3)
O28w''—Na6—O23w	86.1 (3)	86.1 (3)	86.1 (3)
O28w''—Na6—O23wⁱⁱⁱ	163.6 (3)	163.6 (3)	163.6 (3)
O28w''—Na6—O2b1^viii	71.1 (3)	71.1 (3)	71.1 (3)
O28w''—Na6—O18w1ⁱⁱⁱ	91.8 (3)	91.8 (3)	91.8 (3)
O24w—Na6—O23w	169.3 (2)	165.5 (2)	172.1 (2)
O24w—Na6—O23wⁱⁱⁱ	104.5 (2)	102.9 (2)	106.2 (2)
O24w—Na6—O1b1	73.29 (17)	65.01 (16)	81.56 (19)
O24w—Na6—O1b'1	90.2 (3)	90.2 (3)	90.2 (3)
O24w—Na6—O2b1^viii	89.70 (18)	85.97 (18)	93.44 (18)
O24w—Na6—O2b''1	91.1 (3)	91.1 (3)	91.1 (3)
O24w—Na6—O18w1ⁱⁱⁱ	91.76 (19)	87.19 (19)	96.19 (19)
O23w—Na6—O23wⁱⁱⁱ	81.7 (2)	81.0 (2)	82.3 (2)
O23w—Na6—O1b1	109.09 (18)	104.10 (19)	114.08 (16)
O23w—Na6—O1b'1	76.4 (3)	76.4 (3)	76.4 (3)
O23w—Na6—O2b1^viii	89.25 (17)	79.55 (15)	98.94 (18)
O23w—Na6—O2b''1	75.3 (3)	75.3 (3)	75.3 (3)
O23w—Na6—O18w1ⁱⁱⁱ	85.85 (18)	82.77 (17)	89.08 (17)
O23wⁱⁱⁱ—Na6—O1b1	79.86 (16)	65.16 (14)	94.56 (17)
O23wⁱⁱⁱ—Na6—O2b1^viii	100.76 (17)	100.76 (17)	100.76 (17)
O23wⁱⁱⁱ—Na6—O18w1ⁱⁱⁱ	131.2 (2)	97.34 (18)	165.1 (2)
O1b1—Na6—O2b1^viii	140.15 (16)	140.15 (16)	140.15 (16)
O1b1—Na6—O18w1ⁱⁱⁱ	68.88 (15)	48.64 (13)	89.12 (16)
O1b'1—Na6—O2b1^viii	83.7 (3)	83.7 (3)	83.7 (3)
O1b'1—Na6—O2b''1	2.7 (3)	2.7 (3)	2.7 (3)
O1b'1—Na6—O18w1ⁱⁱⁱ	87.6 (3)	87.6 (3)	87.6 (3)
O2b1^viii—Na6—O2b''1	81.1 (3)	81.1 (3)	81.1 (3)
O2b1^viii—Na6—O18w1ⁱⁱⁱ	164.41 (18)	161.80 (18)	167.02 (17)
O2b''1—Na6—O18w1ⁱⁱⁱ	90.0 (3)	90.0 (3)	90.0 (3)
O3a—Na2—O3b	98.2 (2)	88.1 (2)	108.3 (2)
O3a—Na2—O28w	91.8 (3)	87.4 (3)	96.2 (3)
O3a—Na2—O18w	89.3 (2)	88.8 (2)	89.8 (2)
O3a—Na2—O3a1^iv	172.4 (2)	169.3 (2)	175.5 (2)
O3a—Na2—O3b1^iv	88.54 (19)	85.39 (19)	91.7 (2)
O3b—Na2—O28w	87.6 (3)	83.9 (3)	91.4 (3)
O3b—Na2—O18w	89.7 (2)	88.1 (2)	91.42 (19)
O3b—Na2—O3a1^iv	85.46 (19)	81.80 (18)	89.1 (2)
O3b—Na2—O3b1^iv	170.9 (3)	165.8 (3)	176.1 (2)
O28w—Na2—O18w	174.2 (3)	173.5 (3)	174.9 (3)
O28w—Na2—O3a1^iv	88.9 (2)	87.4 (2)	90.4 (2)
O28w—Na2—O3b1^iv	89.0 (2)	84.7 (2)	93.2 (2)
O18w—Na2—O3a1^iv	90.5 (2)	87.6 (2)	93.5 (2)
O18w—Na2—O3b1^iv	94.1 (3)	92.4 (3)	95.8 (3)
O3a1^iv—Na2—O3b1^iv	87.8 (2)	84.30 (19)	91.3 (2)
O3a—Na16—O28w	76.1 (2)	76.1 (2)	76.1 (2)
O3a—Na16—O23wⁱⁱⁱ	169.43 (18)	169.43 (18)	169.43 (18)
O3a—Na16—O1b'1ⁱⁱⁱ	102.5 (3)	102.5 (3)	102.5 (3)
O3a—Na16—O2b1^iv	90.06 (12)	90.06 (12)	90.06 (12)
O3a—Na16—O2b''1ⁱⁱⁱ	100.4 (3)	100.4 (3)	100.4 (3)
O3a—Na16—O19w'1ⁱⁱⁱ	85.82 (14)	85.82 (14)	85.82 (14)
O3a—Na16—O19w''1ⁱⁱⁱ	102.65 (19)	102.65 (19)	102.65 (19)
O28w—Na16—O23wⁱⁱⁱ	101.4 (2)	101.4 (2)	101.4 (2)
O28w—Na16—O1b'1ⁱⁱⁱ	173.6 (3)	173.6 (3)	173.6 (3)
O28w—Na16—O2b1^iv	90.72 (16)	90.72 (16)	90.72 (16)
O28w—Na16—O2b''1ⁱⁱⁱ	173.6 (3)	173.6 (3)	173.6 (3)
O28w—Na16—O19w'1ⁱⁱⁱ	82.26 (17)	82.26 (17)	82.26 (17)
O28w—Na16—O19w''1ⁱⁱⁱ	88.4 (2)	88.4 (2)	88.4 (2)
O23wⁱⁱⁱ—Na16—O1b'1ⁱⁱⁱ	78.9 (3)	78.9 (3)	78.9 (3)
O23wⁱⁱⁱ—Na16—O2b1^iv	79.66 (14)	79.66 (14)	79.66 (14)
O23wⁱⁱⁱ—Na16—O2b''1ⁱⁱⁱ	81.1 (3)	81.1 (3)	81.1 (3)
O23wⁱⁱⁱ—Na16—O19w'1ⁱⁱⁱ	104.12 (15)	104.12 (15)	104.12 (15)
O23wⁱⁱⁱ—Na16—O19w''1ⁱⁱⁱ	87.4 (2)	87.4 (2)	87.4 (2)
O1b'1ⁱⁱⁱ—Na16—O2b1^iv	83.0 (3)	83.0 (3)	83.0 (3)
O1b'1ⁱⁱⁱ—Na16—O2b''1ⁱⁱⁱ	2.3 (3)	2.3 (3)	2.3 (3)
O1b'1ⁱⁱⁱ—Na16—O19w'1ⁱⁱⁱ	103.9 (3)	103.9 (3)	103.9 (3)
O1b'1ⁱⁱⁱ—Na16—O19w''1ⁱⁱⁱ	98.0 (3)	98.0 (3)	98.0 (3)
O2b1^iv—Na16—O2b''1ⁱⁱⁱ	83.9 (3)	83.9 (3)	83.9 (3)
O2b1^iv—Na16—O19w'1ⁱⁱⁱ	172.55 (14)	172.55 (14)	172.55 (14)
O2b1^iv—Na16—O19w''1ⁱⁱⁱ	166.6 (2)	166.6 (2)	166.6 (2)
O2b''1ⁱⁱⁱ—Na16—O19w'1ⁱⁱⁱ	102.9 (3)	102.9 (3)	102.9 (3)
O2b''1ⁱⁱⁱ—Na16—O19w''1ⁱⁱⁱ	97.6 (3)	97.6 (3)	97.6 (3)
O19w'1ⁱⁱⁱ—Na16—O19w''1ⁱⁱⁱ	17.0 (3)	17.0 (3)	17.0 (3)
O3b—Na14—O28w	77.7 (2)	77.7 (2)	77.7 (2)
O3b—Na14—O24w	91.53 (17)	91.53 (17)	91.53 (17)
O3b—Na14—O1a1^iv	108.05 (12)	108.05 (12)	108.05 (12)
O3b—Na14—N1a1^iv	91.68 (12)	91.68 (12)	91.68 (12)
O3b—Na14—O2b1^viii	149.47 (14)	149.47 (14)	149.47 (14)
O28w—Na14—O24w	127.5 (2)	127.5 (2)	127.5 (2)
O28w—Na14—O1a1^iv	145.12 (17)	145.12 (17)	145.12 (17)
O28w—Na14—N1a1^iv	90.13 (17)	90.13 (17)	90.13 (17)
O28w—Na14—O2b1^viii	82.31 (17)	82.31 (17)	82.31 (17)
O24w—Na14—O1a1^iv	87.24 (16)	87.24 (16)	87.24 (16)
O24w—Na14—N1a1^iv	141.99 (15)	141.99 (15)	141.99 (15)
O24w—Na14—O2b1^viii	82.57 (15)	82.57 (15)	82.57 (15)
O1a1^iv—Na14—N1a1^iv	55.90 (11)	55.90 (11)	55.90 (11)
O1a1^iv—Na14—O2b1^viii	101.58 (12)	101.58 (12)	101.58 (12)
N1a1^iv—Na14—O2b1^viii	111.32 (12)	111.32 (12)	111.32 (12)
S1a—C1a—O1a	30.75 (10)	30.51 (10)	31.05 (10)
S1a—C1a—O2a	30.51 (9)	30.36 (10)	30.76 (9)
S1a—C1a—N1a	38.99 (10)	38.86 (10)	39.05 (10)
S1a—C1a—C7a	70.83 (13)	70.57 (13)	70.99 (13)
S1a—C1a—C2a	107.0 (2)	106.5 (3)	107.3 (2)
S1a—C1a—C3a	137.00 (17)	136.61 (17)	137.34 (17)
S1a—C1a—C4a	167.63 (17)	167.17 (17)	167.98 (17)
S1a—C1a—C5a	161.91 (18)	161.44 (19)	162.52 (18)
S1a—C1a—C6a	130.2 (3)	129.7 (3)	130.9 (3)
S1a—C1a—H1c6a	106.74	106.31	107.34
O1a—C1a—O2a	54.35 (11)	54.23 (11)	54.52 (11)
O1a—C1a—N1a	58.28 (12)	57.89 (12)	58.49 (12)
O1a—C1a—C7a	86.21 (14)	85.53 (14)	86.59 (14)
O1a—C1a—C2a	117.9 (3)	117.0 (3)	118.5 (3)
O1a—C1a—C3a	141.28 (19)	140.38 (19)	142.01 (19)
O1a—C1a—C4a	151.9 (2)	151.5 (2)	152.5 (2)
O1a—C1a—C5a	137.5 (2)	137.2 (2)	138.2 (2)
O1a—C1a—C6a	112.0 (3)	111.5 (3)	112.9 (3)
O1a—C1a—H1c6a	91.42	90.94	92.46
O2a—C1a—N1a	58.16 (12)	57.74 (12)	58.37 (12)
O2a—C1a—C7a	85.85 (14)	85.39 (14)	86.03 (14)
O2a—C1a—C2a	117.8 (3)	117.0 (3)	118.7 (3)
O2a—C1a—C3a	141.8 (2)	141.2 (2)	142.8 (2)
O2a—C1a—C4a	153.60 (19)	152.80 (19)	154.01 (19)
O2a—C1a—C5a	139.29 (19)	138.84 (19)	139.9 (2)
O2a—C1a—C6a	113.1 (3)	112.3 (3)	113.8 (3)
O2a—C1a—H1c6a	92.19	91.33	92.94
N1a—C1a—C7a	31.84 (13)	31.71 (13)	31.96 (13)
N1a—C1a—C2a	68.0 (2)	67.7 (2)	68.3 (2)
N1a—C1a—C3a	98.01 (17)	97.76 (17)	98.32 (17)
N1a—C1a—C4a	128.67 (16)	128.34 (16)	129.02 (16)
N1a—C1a—C5a	159.03 (18)	158.57 (18)	159.44 (18)
N1a—C1a—C6a	169.2 (3)	168.8 (3)	169.7 (3)
N1a—C1a—H1c6a	145.72	145.34	146.2
C7a—C1a—C2a	36.1 (2)	35.9 (2)	36.4 (2)
C7a—C1a—C3a	66.18 (17)	66.05 (17)	66.40 (17)
C7a—C1a—C4a	96.84 (17)	96.63 (17)	97.10 (17)
C7a—C1a—C5a	127.22 (19)	126.88 (19)	127.54 (19)
C7a—C1a—C6a	158.9 (3)	158.5 (3)	159.3 (3)
C7a—C1a—H1c6a	177.45	177.14	177.88
C2a—C1a—C3a	30.04 (16)	30.01 (16)	30.10 (16)
C2a—C1a—C4a	60.71 (16)	60.68 (16)	60.73 (16)
C2a—C1a—C5a	91.09 (19)	90.93 (19)	91.18 (19)
C2a—C1a—C6a	122.8 (3)	122.6 (3)	122.9 (3)
C2a—C1a—H1c6a	146.29	146.14	146.36
C3a—C1a—C4a	30.67 (13)	30.59 (13)	30.71 (13)
C3a—C1a—C5a	61.05 (15)	60.83 (15)	61.15 (15)
C3a—C1a—C6a	92.8 (3)	92.5 (3)	92.9 (3)
C3a—C1a—H1c6a	116.25	116.04	116.34
C4a—C1a—C5a	30.38 (14)	30.25 (14)	30.44 (14)
C4a—C1a—C6a	62.1 (2)	61.9 (2)	62.2 (2)
C4a—C1a—H1c6a	85.59	85.45	85.64
C5a—C1a—C6a	31.7 (2)	31.7 (2)	31.8 (2)
C5a—C1a—H1c6a	55.2	55.18	55.23
C6a—C1a—H1c6a	23.48	23.45	23.54
S1a—C2a—O3a	94.70 (10)	94.52 (11)	95.09 (10)
S1a—C2a—N1a	37.96 (10)	37.85 (10)	38.02 (10)
S1a—C2a—C7a	69.56 (19)	69.40 (19)	69.75 (19)
S1a—C2a—C1a	41.8 (2)	41.7 (2)	42.1 (2)
S1a—C2a—C3a	161.9 (3)	161.7 (3)	162.2 (3)
S1a—C2a—C4a	130.84 (17)	130.56 (17)	131.27 (17)
S1a—C2a—C5a	100.81 (14)	100.52 (14)	101.30 (14)
S1a—C2a—C6a	70.55 (15)	70.30 (15)	70.95 (15)
S1a—C2a—H1c3a	174.26	174.05	174.41
O3a—C2a—N1a	56.75 (12)	56.58 (12)	57.06 (12)
O3a—C2a—C7a	25.15 (19)	25.03 (19)	25.34 (19)
O3a—C2a—C1a	136.5 (3)	136.1 (3)	136.8 (3)
O3a—C2a—C3a	103.3 (3)	103.0 (3)	103.7 (3)
O3a—C2a—C4a	134.43 (18)	134.16 (18)	134.85 (18)
O3a—C2a—C5a	164.37 (16)	164.16 (16)	164.79 (16)
O3a—C2a—C6a	165.14 (18)	164.68 (18)	165.47 (18)
O3a—C2a—H1c3a	79.6	79.28	79.95
N1a—C2a—C7a	31.61 (19)	31.47 (19)	31.7 (2)
N1a—C2a—C1a	79.8 (2)	79.5 (2)	80.1 (2)
N1a—C2a—C3a	160.1 (3)	159.8 (3)	160.4 (3)
N1a—C2a—C4a	168.75 (19)	168.40 (19)	169.18 (19)
N1a—C2a—C5a	138.75 (17)	138.38 (17)	139.23 (17)
N1a—C2a—C6a	108.50 (18)	108.15 (18)	108.89 (18)
N1a—C2a—H1c3a	136.33	136.13	136.62
C7a—C2a—C1a	111.4 (3)	111.2 (3)	111.5 (3)
C7a—C2a—C3a	128.5 (3)	128.4 (3)	128.7 (3)
C7a—C2a—C4a	159.6 (3)	159.3 (3)	159.9 (3)
C7a—C2a—C5a	170.3 (2)	170.0 (2)	170.7 (2)
C7a—C2a—C6a	140.1 (2)	139.8 (2)	140.4 (2)
C7a—C2a—H1c3a	104.73	104.62	104.94
C1a—C2a—C3a	120.1 (3)	120.1 (3)	120.1 (3)
C1a—C2a—C4a	89.00 (19)	88.91 (19)	89.16 (19)
C1a—C2a—C5a	58.97 (16)	58.87 (16)	59.19 (16)
C1a—C2a—C6a	28.70 (16)	28.65 (16)	28.84 (17)
C1a—C2a—H1c3a	143.86	143.81	143.89
C3a—C2a—C4a	31.11 (17)	30.97 (17)	31.17 (17)
C3a—C2a—C5a	61.14 (16)	60.94 (16)	61.22 (16)
C3a—C2a—C6a	91.41 (19)	91.3 (2)	91.46 (19)
C3a—C2a—H1c3a	23.75	23.68	23.79
C4a—C2a—C5a	30.03 (13)	29.97 (12)	30.05 (13)
C4a—C2a—C6a	60.30 (15)	60.27 (15)	60.32 (15)
C4a—C2a—H1c3a	54.86	54.65	54.96
C5a—C2a—C6a	30.27 (14)	30.23 (14)	30.35 (14)
C5a—C2a—H1c3a	84.89	84.62	85
C6a—C2a—H1c3a	115.16	114.97	115.23
C7a—C3a—C1a	56.82 (17)	56.67 (17)	56.91 (17)
C7a—C3a—C2a	27.0 (3)	26.9 (3)	27.0 (3)
C7a—C3a—C4a	144.9 (3)	144.9 (3)	145.1 (3)
C7a—C3a—C5a	115.70 (18)	115.66 (18)	115.75 (18)
C7a—C3a—C6a	86.20 (16)	86.11 (16)	86.27 (16)
C7a—C3a—H1c3a	94.04	93.97	94.13
C7a—C3a—H1c4a	169.2	169.13	169.32
C1a—C3a—C2a	29.8 (2)	29.8 (2)	29.9 (2)
C1a—C3a—C4a	88.1 (2)	88.0 (2)	88.4 (2)
C1a—C3a—C5a	58.88 (14)	58.81 (14)	59.08 (14)
C1a—C3a—C6a	29.38 (12)	29.35 (12)	29.44 (12)
C1a—C3a—H1c3a	150.86	150.8	150.89
C1a—C3a—H1c4a	112.4	112.29	112.65
C2a—C3a—C4a	118.0 (3)	117.9 (3)	118.2 (3)
C2a—C3a—C5a	88.73 (19)	88.68 (19)	88.85 (19)
C2a—C3a—C6a	59.23 (17)	59.20 (17)	59.25 (17)
C2a—C3a—H1c3a	121.01	120.99	121.04
C2a—C3a—H1c4a	142.25	142.18	142.42
C4a—C3a—C5a	29.24 (16)	29.19 (16)	29.32 (16)
C4a—C3a—C6a	58.74 (16)	58.64 (16)	58.96 (17)
C4a—C3a—H1c3a	121.02	120.8	121.12
C4a—C3a—H1c4a	24.28	24.25	24.3
C5a—C3a—C6a	29.51 (12)	29.45 (12)	29.64 (12)
C5a—C3a—H1c3a	150.25	150.12	150.31
C5a—C3a—H1c4a	53.52	53.48	53.57
C6a—C3a—H1c3a	179.76	179.76	179.76
C6a—C3a—H1c4a	83.03	82.93	83.21
H1c3a—C3a—H1c4a	96.74	96.55	96.83
C1a—C4a—C2a	30.29 (14)	30.15 (14)	30.35 (14)
C1a—C4a—C3a	61.2 (2)	61.0 (2)	61.3 (2)
C1a—C4a—C5a	60.0 (2)	60.0 (2)	60.1 (2)
C1a—C4a—C6a	30.50 (14)	30.42 (14)	30.55 (13)
C1a—C4a—H1c3a	84.88	84.74	84.93
C1a—C4a—H1c4a	179.32	179.32	179.33
C1a—C4a—H1c5a	84.48	84.42	84.57
C2a—C4a—C3a	30.9 (2)	30.9 (2)	30.9 (2)
C2a—C4a—C5a	90.3 (2)	90.2 (2)	90.4 (2)
C2a—C4a—C6a	60.80 (15)	60.58 (15)	60.90 (15)
C2a—C4a—H1c3a	54.58	54.56	54.61
C2a—C4a—H1c4a	150.34	150.28	150.47
C2a—C4a—H1c5a	114.77	114.72	114.81
C3a—C4a—C5a	121.2 (3)	121.0 (3)	121.3 (3)
C3a—C4a—C6a	91.72 (19)	91.44 (19)	91.84 (19)
C3a—C4a—H1c3a	23.66	23.63	23.72
C3a—C4a—H1c4a	119.42	119.35	119.61
C3a—C4a—H1c5a	145.69	145.58	145.74
C5a—C4a—C6a	29.53 (16)	29.50 (16)	29.58 (16)
C5a—C4a—H1c3a	144.9	144.74	144.97
C5a—C4a—H1c4a	119.34	119.31	119.37
C5a—C4a—H1c5a	24.45	24.4	24.56
C6a—C4a—H1c3a	115.38	115.16	115.46
C6a—C4a—H1c4a	148.86	148.82	148.95
C6a—C4a—H1c5a	53.97	53.91	54.14
H1c3a—C4a—H1c4a	95.76	95.7	95.89
H1c3a—C4a—H1c5a	169.35	169.3	169.37
H1c4a—C4a—H1c5a	94.89	94.8	94.94
C1a—C5a—C2a	29.94 (12)	29.88 (12)	29.96 (12)
C1a—C5a—C3a	60.07 (15)	60.04 (15)	60.09 (15)
C1a—C5a—C4a	89.6 (2)	89.5 (2)	89.7 (2)
C1a—C5a—C6a	31.6 (2)	31.5 (2)	31.7 (2)
C1a—C5a—H1c4a	114.04	113.94	114.26
C1a—C5a—H1c5a	151.05	151.02	151.1
C1a—C5a—H1c6a	55.04	54.83	55.14
C2a—C5a—C3a	30.13 (14)	30.08 (14)	30.21 (14)
C2a—C5a—C4a	59.6 (2)	59.5 (2)	59.9 (2)
C2a—C5a—C6a	61.5 (2)	61.3 (2)	61.6 (2)
C2a—C5a—H1c4a	84.11	83.99	84.38
C2a—C5a—H1c5a	178.98	178.97	178.98
C2a—C5a—H1c6a	84.98	84.71	85.09
C3a—C5a—C4a	29.5 (2)	29.5 (2)	29.7 (2)
C3a—C5a—C6a	91.7 (3)	91.6 (3)	91.7 (2)
C3a—C5a—H1c4a	53.98	53.9	54.17
C3a—C5a—H1c5a	148.89	148.8	148.93
C3a—C5a—H1c6a	115.11	114.92	115.18
C4a—C5a—C6a	121.2 (3)	121.2 (3)	121.2 (3)
C4a—C5a—H1c4a	24.46	24.43	24.51
C4a—C5a—H1c5a	119.37	119.15	119.47
C4a—C5a—H1c6a	144.63	144.57	144.66
C6a—C5a—H1c4a	145.65	145.61	145.73
C6a—C5a—H1c5a	119.44	119.36	119.64
C6a—C5a—H1c6a	23.43	23.36	23.47
H1c4a—C5a—H1c5a	94.91	94.64	95.03
H1c4a—C5a—H1c6a	169.08	169.07	169.09
H1c5a—C5a—H1c6a	96.01	95.89	96.28
S1a—C6a—C1a	28.1 (2)	27.7 (2)	28.4 (2)
S1a—C6a—C2a	56.62 (13)	56.30 (13)	56.87 (13)
S1a—C6a—C3a	85.99 (13)	85.81 (13)	86.18 (13)
S1a—C6a—C4a	115.53 (15)	115.40 (15)	115.70 (15)
S1a—C6a—C5a	144.8 (3)	144.6 (3)	145.0 (3)
S1a—C6a—H1c5a	169.07	168.76	169.3
S1a—C6a—H1c6a	93.53	93.34	93.71
C1a—C6a—C2a	28.48 (15)	28.44 (15)	28.56 (16)
C1a—C6a—C3a	57.85 (16)	57.75 (16)	58.06 (16)
C1a—C6a—C4a	87.39 (19)	87.27 (19)	87.66 (19)
C1a—C6a—C5a	116.7 (3)	116.6 (3)	116.9 (3)
C1a—C6a—H1c5a	140.96	140.92	141.05
C1a—C6a—H1c6a	121.67	121.45	121.77
C2a—C6a—C3a	29.37 (12)	29.31 (12)	29.50 (12)
C2a—C6a—C4a	58.91 (15)	58.83 (15)	59.10 (15)
C2a—C6a—C5a	88.2 (3)	88.1 (3)	88.3 (3)
C2a—C6a—H1c5a	112.48	112.44	112.49
C2a—C6a—H1c6a	150.15	150.01	150.21
C3a—C6a—C4a	29.54 (14)	29.51 (13)	29.60 (14)
C3a—C6a—C5a	58.8 (2)	58.8 (2)	58.8 (2)
C3a—C6a—H1c5a	83.11	82.98	83.19
C3a—C6a—H1c6a	179.51	179.51	179.51
C4a—C6a—C5a	29.3 (2)	29.2 (2)	29.3 (2)
C4a—C6a—H1c5a	53.57	53.38	53.66
C4a—C6a—H1c6a	150.94	150.89	150.97
C5a—C6a—H1c5a	24.3	24.18	24.35
C5a—C6a—H1c6a	121.67	121.64	121.69
H1c5a—C6a—H1c6a	97.37	97.3	97.5
O3a—H1c3a—C7a	24.91	24.84	25
O3a—H1c3a—O24wⁱⁱⁱ	140.87	134.73	150.46
O3a—H1c3a—O23w	67.99	58.02	84.44
O3a—H1c3a—C2a	55.84	55.59	55.96
O3a—H1c3a—C3a	91.06	90.88	91.16
O3a—H1c3a—C4a	126.36	126.3	126.41
O3a—H1c3a—H1c4a	150.35	150.24	150.43
O3a—H1c3a—O1b'1ⁱⁱⁱ	83.69	83.69	83.69
O3a—H1c3a—O2b1^iv	88.57	71.29	105.13
O3a—H1c3a—O2b''1ⁱⁱⁱ	81	81	81
C7a—H1c3a—O24wⁱⁱⁱ	164.01	157.61	173.69
C7a—H1c3a—O23w	91.45	81.02	109.4
C7a—H1c3a—C2a	30.93	30.75	31.01
C7a—H1c3a—C3a	66.16	66.04	66.23
C7a—H1c3a—C4a	101.47	101.42	101.52
C7a—H1c3a—H1c4a	125.48	125.43	125.59
C7a—H1c3a—O1b'1ⁱⁱⁱ	104.09	104.09	104.09
C7a—H1c3a—O2b1^iv	106.55	90.86	120.61
C7a—H1c3a—O2b''1ⁱⁱⁱ	101.3	101.3	101.3
O24wⁱⁱⁱ—H1c3a—O23w	77.19	66.21	85.7
O24wⁱⁱⁱ—H1c3a—C2a	159.77	152.96	163.55
O24wⁱⁱⁱ—H1c3a—C3a	126.65	118.08	132.09
O24wⁱⁱⁱ—H1c3a—C4a	91.93	82.94	97.59
O24wⁱⁱⁱ—H1c3a—H1c4a	68.25	59.03	74.03
O24wⁱⁱⁱ—H1c3a—O1b'1ⁱⁱⁱ	68.65	68.65	68.65
O24wⁱⁱⁱ—H1c3a—O2b1^iv	59.26	53.15	66.85
O24wⁱⁱⁱ—H1c3a—O2b''1ⁱⁱⁱ	71.26	71.26	71.26
O23w—H1c3a—C2a	121.03	110.08	140.29
O23w—H1c3a—C3a	153.78	142.34	175.19
O23w—H1c3a—C4a	156.59	149.13	161.79
O23w—H1c3a—H1c4a	139.74	125.15	148.91
C2a—H1c3a—C3a	35.24	35.21	35.29
C2a—H1c3a—C4a	70.56	70.47	70.77
C2a—H1c3a—H1c4a	94.56	94.45	94.83
C2a—H1c3a—O1b'1ⁱⁱⁱ	127.81	127.81	127.81
C2a—H1c3a—O2b1^iv	125.3	114.76	133.31
C2a—H1c3a—O2b''1ⁱⁱⁱ	125.19	125.19	125.19
C3a—H1c3a—C4a	35.32	35.25	35.48
C3a—H1c3a—H1c4a	59.32	59.22	59.54
C3a—H1c3a—O1b'1ⁱⁱⁱ	144.85	144.85	144.85
C3a—H1c3a—O2b1^iv	135.17	131.01	137.26
C3a—H1c3a—O2b''1ⁱⁱⁱ	143.67	143.67	143.67
C4a—H1c3a—H1c4a	24.01	23.97	24.06
C4a—H1c3a—O1b'1ⁱⁱⁱ	136.1	136.1	136.1
C4a—H1c3a—O2b1^iv	126.6	112.67	141.23
C4a—H1c3a—O2b''1ⁱⁱⁱ	137.54	137.54	137.54
H1c4a—H1c3a—O1b'1ⁱⁱⁱ	119.77	119.77	119.77
H1c4a—H1c3a—O2b1^iv	112.33	96.34	129.87
H1c4a—H1c3a—O2b''1ⁱⁱⁱ	122.05	122.05	122.05
O1b'1ⁱⁱⁱ—H1c3a—O2b1^iv	73.26	73.26	73.26
O1b'1ⁱⁱⁱ—H1c3a—O2b''1ⁱⁱⁱ	2.79	2.79	2.79
O2b1^iv—H1c3a—O2b''1ⁱⁱⁱ	73.19	73.19	73.19
C3a—H1c4a—C4a	36.3	36.14	36.36
C3a—H1c4a—C5a	72.5	72.26	72.62
C3a—H1c4a—H1c3a	23.94	23.91	23.96
C3a—H1c4a—H1c5a	96.96	96.77	97.05
C3a—H1c4a—H1c5b^ix	144.27	134.34	153.97
C3a—H1c4a—H1c5a1^x	127.45	119.13	138
C4a—H1c4a—C5a	36.21	36.12	36.25
C4a—H1c4a—H1c3a	60.24	60.04	60.31
C4a—H1c4a—H1c5a	60.66	60.63	60.69
C4a—H1c4a—H1c5b^ix	125.23	113.14	148.23
C4a—H1c4a—H1c5a1^x	130.05	122.93	138.07
C5a—H1c4a—H1c3a	96.44	96.17	96.56
C5a—H1c4a—H1c5a	24.45	24.43	24.51
C5a—H1c4a—H1c5b^ix	95.86	82.12	118.35
C5a—H1c4a—H1c5a1^x	115.45	113.04	117.19
H1c3a—H1c4a—H1c5a	120.89	120.68	121
H1c3a—H1c4a—H1c5b^ix	143.39	135.25	151.43
H1c3a—H1c4a—H1c5a1^x	116.71	110.05	125.49
H1c5a—H1c4a—H1c5b^ix	75.27	61.38	95.89
H1c5a—H1c4a—H1c5a1^x	100.79	98.92	101.48
H1c5b^ix—H1c4a—H1c5a1^x	86.26	80.22	99.43
O1aⁱ—H1c5a—C4a	145.94	141.8	151.17
O1aⁱ—H1c5a—C5a	122.22	117.57	133.2
O1aⁱ—H1c5a—C6a	91.59	85.01	108.61
O1aⁱ—H1c5a—H1c4a	149.91	132.88	161.98
O1aⁱ—H1c5a—H1c6a	70.93	62.5	90.15
O1aⁱ—H1c5a—H1c5b^ix	96.79	90.47	106.47
O1aⁱ—H1c5a—H1c6b^ix	54.12	48.87	58.87
O1aⁱ—H1c5a—H1c4a1^x	115.12	111.05	119.64
C4a—H1c5a—C5a	36.19	36.13	36.29
C4a—H1c5a—C6a	72.45	72.43	72.49
C4a—H1c5a—H1c4a	24.45	24.4	24.56
C4a—H1c5a—H1c6a	96.27	96.18	96.32
C4a—H1c5a—H1c5b^ix	80.62	70.88	90.65
C4a—H1c5a—H1c6b^ix	124	106.68	139.9
C4a—H1c5a—H1c4a1^x	95.44	93.32	98.52
C5a—H1c5a—C6a	36.27	36.18	36.3
C5a—H1c5a—H1c4a	60.64	60.54	60.85
C5a—H1c5a—H1c6a	60.08	59.88	60.16
C5a—H1c5a—H1c5b^ix	112.04	105.24	120.6
C5a—H1c5a—H1c6b^ix	143.56	131.54	154.15
C5a—H1c5a—H1c4a1^x	116.78	112.48	122.72
C6a—H1c5a—H1c4a	96.9	96.83	97.03
C6a—H1c5a—H1c6a	23.82	23.71	23.87
C6a—H1c5a—H1c5b^ix	140.11	131.04	145.57
C6a—H1c5a—H1c6b^ix	138.08	127.47	152.56
C6a—H1c5a—H1c4a1^x	129.28	124.05	136.43
H1c4a—H1c5a—H1c6a	120.72	120.7	120.75
H1c4a—H1c5a—H1c5b^ix	59.76	47.76	70.22
H1c4a—H1c5a—H1c6b^ix	104.85	85.02	119.99
H1c4a—H1c5a—H1c4a1^x	79.77	79.36	80.69
H1c6a—H1c5a—H1c5b^ix	150.6	141.61	158.94
H1c6a—H1c5a—H1c6b^ix	123.26	113.09	143.63
H1c6a—H1c5a—H1c4a1^x	128.14	123.89	133.71
H1c5b^ix—H1c5a—H1c6b^ix	45.26	37.55	49.97
H1c5b^ix—H1c5a—H1c4a1^x	79.94	71.81	90.57
H1c6b^ix—H1c5a—H1c4a1^x	88.47	79.42	102.76
O1aⁱ—H1c6a—C1a	142.14	128.2	152.51
O1aⁱ—H1c6a—C5a	82.91	66.9	90.38
O1aⁱ—H1c6a—C6a	114.03	97.91	123.03
O1aⁱ—H1c6a—H1c5a	61.8	46.87	67.82
O1aⁱ—H1c6a—H1c6aⁱ	71.16	64.5	75.47
O1aⁱ—H1c6a—H1c3b1^v	64.87	60.57	67.02
O1aⁱ—H1c6a—H1c4b1^v	106.19	99.68	115.06
O1aⁱ—H1c6a—H1c3c1^v	98.16	98.16	98.16
O1aⁱ—H1c6a—H1c3d1^v	109.42	109.42	109.42
C1a—H1c6a—C5a	69.75	69.67	69.97
C1a—H1c6a—C6a	34.85	34.78	35.01
C1a—H1c6a—H1c5a	93.66	93.6	93.8
C1a—H1c6a—H1c6aⁱ	94.02	89.67	97.81
C1a—H1c6a—H1c3b1^v	147.18	146.44	148.22
C1a—H1c6a—H1c4b1^v	103.93	96.94	107.64
C1a—H1c6a—H1c3c1^v	133.21	133.21	133.21
C1a—H1c6a—H1c3d1^v	122.15	122.15	122.15
C5a—H1c6a—C6a	34.9	34.87	34.96
C5a—H1c6a—H1c5a	23.91	23.84	23.95
C5a—H1c6a—H1c6aⁱ	112.14	91.33	120.11
C5a—H1c6a—H1c3b1^v	134.03	128.44	138.4
C5a—H1c6a—H1c4b1^v	151.89	148.08	155.53
C5a—H1c6a—H1c3c1^v	136.4	136.4	136.4
C5a—H1c6a—H1c3d1^v	151.48	151.48	151.48
C6a—H1c6a—H1c5a	58.81	58.78	58.84
C6a—H1c6a—H1c6aⁱ	105.7	90.61	112.84
C6a—H1c6a—H1c3b1^v	159.89	152.77	166.78
C6a—H1c6a—H1c4b1^v	133.11	128.86	136.26
C6a—H1c6a—H1c3c1^v	149.29	149.29	149.29
C6a—H1c6a—H1c3d1^v	149.44	149.44	149.44
H1c5a—H1c6a—H1c6aⁱ	111.6	91.44	118.56
H1c5a—H1c6a—H1c3b1^v	112.06	107.46	115.36
H1c5a—H1c6a—H1c4b1^v	147.17	140.91	156.51
H1c5a—H1c6a—H1c3c1^v	118.4	118.4	118.4
H1c5a—H1c6a—H1c3d1^v	134.84	134.84	134.84
H1c6aⁱ—H1c6a—H1c3b1^v	89.35	84.08	94.34
H1c6aⁱ—H1c6a—H1c4b1^v	87.54	81.71	91.78
H1c6aⁱ—H1c6a—H1c3c1^v	119.95	119.95	119.95
H1c6aⁱ—H1c6a—H1c3d1^v	113.09	113.09	113.09
H1c3b1^v—H1c6a—H1c4b1^v	43.96	39.08	51.32
H1c3c1^v—H1c6a—H1c3d1^v	16.44	16.44	16.44
S1b—C1b—O1b	30.43 (12)	30.06 (12)	30.76 (12)
S1b—C1b—O2b	30.91 (11)	30.41 (11)	31.28 (11)
S1b—C1b—N1b	39.10 (11)	38.79 (11)	39.30 (11)
S1b—C1b—C7b	70.74 (16)	70.42 (16)	70.92 (16)
S1b—C1b—C2b	106.6 (2)	106.2 (2)	106.8 (2)
S1b—C1b—C3b	136.31 (17)	135.77 (16)	136.80 (17)
S1b—C1b—C4b	166.70 (16)	165.68 (16)	167.52 (16)
S1b—C1b—C5b	162.40 (19)	161.99 (18)	162.9 (2)
S1b—C1b—C6b	130.5 (2)	130.2 (2)	131.0 (2)
S1b—C1b—H1c6b	106.99	106.56	107.35
O1b—C1b—O2b	54.66 (13)	54.39 (13)	54.96 (13)
O1b—C1b—N1b	58.04 (14)	57.57 (14)	58.71 (13)
O1b—C1b—C7b	85.79 (17)	84.47 (17)	87.49 (17)
O1b—C1b—C2b	117.4 (3)	113.9 (3)	120.5 (2)
O1b—C1b—C3b	141.6 (2)	136.9 (2)	145.6 (2)
O1b—C1b—C4b	154.1 (2)	149.9 (2)	157.9 (2)
O1b—C1b—C5b	139.84 (19)	138.85 (19)	140.75 (19)
O1b—C1b—C6b	113.5 (3)	112.3 (2)	114.7 (3)
O1b—C1b—H1c6b	92.51	90.43	94.6
O2b—C1b—N1b	58.31 (13)	57.81 (14)	58.86 (14)
O2b—C1b—C7b	85.72 (17)	84.93 (17)	86.68 (17)
O2b—C1b—C2b	117.1 (2)	114.1 (2)	120.2 (2)
O2b—C1b—C3b	140.1 (2)	135.8 (2)	144.2 (2)
O2b—C1b—C4b	151.1 (2)	147.1 (2)	155.3 (2)
O2b—C1b—C5b	137.9 (2)	136.8 (2)	138.89 (19)
O2b—C1b—C6b	112.4 (3)	111.3 (2)	113.6 (3)
O2b—C1b—H1c6b	91.98	89.86	93.92
N1b—C1b—C7b	31.67 (16)	31.59 (16)	31.75 (15)
N1b—C1b—C2b	67.56 (18)	67.16 (18)	68.00 (19)
N1b—C1b—C3b	97.34 (16)	96.81 (16)	98.02 (16)
N1b—C1b—C4b	127.88 (16)	127.14 (16)	128.75 (16)
N1b—C1b—C5b	158.37 (18)	157.59 (18)	159.22 (18)
N1b—C1b—C6b	169.5 (2)	169.0 (2)	170.2 (2)
N1b—C1b—H1c6b	145.99	145.55	146.5
C7b—C1b—C2b	35.90 (19)	35.59 (19)	36.37 (19)
C7b—C1b—C3b	65.68 (17)	65.23 (17)	66.39 (16)
C7b—C1b—C4b	96.22 (17)	95.55 (18)	97.13 (16)
C7b—C1b—C5b	126.73 (19)	126.0 (2)	127.59 (19)
C7b—C1b—C6b	158.7 (3)	158.1 (3)	159.3 (2)
C7b—C1b—H1c6b	177.21	176.29	177.92
C2b—C1b—C3b	29.80 (15)	29.51 (15)	30.02 (16)
C2b—C1b—C4b	60.35 (16)	59.97 (16)	60.76 (17)
C2b—C1b—C5b	90.87 (19)	90.43 (18)	91.22 (19)
C2b—C1b—C6b	122.9 (3)	122.6 (3)	123.0 (3)
C2b—C1b—H1c6b	146.43	146.32	146.67
C3b—C1b—C4b	30.55 (11)	30.33 (10)	30.73 (11)
C3b—C1b—C5b	61.08 (13)	60.79 (13)	61.25 (13)
C3b—C1b—C6b	93.1 (2)	92.83 (19)	93.5 (2)
C3b—C1b—H1c6b	116.63	116.32	117.16
C4b—C1b—C5b	30.53 (11)	30.41 (10)	30.76 (11)
C4b—C1b—C6b	62.51 (17)	62.17 (16)	63.05 (18)
C4b—C1b—H1c6b	86.08	85.63	86.67
C5b—C1b—C6b	31.98 (16)	31.74 (16)	32.29 (17)
C5b—C1b—H1c6b	55.55	55.16	55.91
C6b—C1b—H1c6b	23.57	23.43	23.75
S1b—C2b—O3b	95.45 (13)	94.98 (13)	95.73 (13)
S1b—C2b—N1b	38.17 (11)	37.86 (11)	38.53 (11)
S1b—C2b—C7b	69.4 (2)	68.9 (2)	69.8 (2)
S1b—C2b—C1b	41.75 (15)	41.47 (15)	41.94 (15)
S1b—C2b—C3b	162.1 (2)	162.0 (2)	162.3 (2)
S1b—C2b—C4b	130.92 (15)	130.79 (15)	131.18 (15)
S1b—C2b—C5b	100.67 (12)	100.23 (12)	100.87 (12)
S1b—C2b—C6b	70.30 (12)	69.81 (12)	70.60 (11)
S1b—C2b—H1c3b	173.89	173.44	174.17
O3b—C2b—N1b	57.28 (14)	57.12 (14)	57.60 (14)
O3b—C2b—C7b	26.1 (2)	25.9 (2)	26.3 (2)
O3b—C2b—C1b	137.0 (2)	136.4 (2)	137.7 (2)
O3b—C2b—C3b	102.4 (2)	101.9 (2)	103.0 (2)
O3b—C2b—C4b	133.55 (18)	133.08 (18)	134.20 (17)
O3b—C2b—C5b	163.59 (18)	163.16 (17)	164.17 (17)
O3b—C2b—C6b	165.36 (18)	164.11 (18)	166.17 (18)
O3b—C2b—H1c3b	78.73	78.39	79.22
N1b—C2b—C7b	31.2 (2)	31.1 (2)	31.3 (2)
N1b—C2b—C1b	79.8 (2)	79.49 (19)	80.1 (2)
N1b—C2b—C3b	159.6 (2)	159.1 (2)	160.1 (2)
N1b—C2b—C4b	168.91 (19)	168.57 (18)	169.67 (19)
N1b—C2b—C5b	138.75 (17)	138.20 (17)	139.24 (17)
N1b—C2b—C6b	108.40 (17)	107.82 (17)	108.71 (17)
N1b—C2b—H1c3b	135.99	135.64	136.33
C7b—C2b—C1b	111.0 (3)	110.5 (3)	111.4 (3)
C7b—C2b—C3b	128.4 (3)	127.9 (3)	129.1 (3)
C7b—C2b—C4b	159.6 (3)	159.0 (3)	160.2 (3)
C7b—C2b—C5b	169.7 (3)	168.6 (3)	170.4 (3)
C7b—C2b—C6b	139.5 (3)	138.7 (3)	140.0 (3)
C7b—C2b—H1c3b	104.8	104.36	105.26
C1b—C2b—C3b	120.5 (3)	120.1 (3)	120.8 (2)
C1b—C2b—C4b	89.22 (18)	88.87 (19)	89.66 (18)
C1b—C2b—C5b	58.94 (16)	58.77 (16)	59.23 (15)
C1b—C2b—C6b	28.57 (15)	28.35 (15)	28.68 (15)
C1b—C2b—H1c3b	144.15	143.87	144.47
C3b—C2b—C4b	31.25 (15)	31.14 (15)	31.49 (15)
C3b—C2b—C5b	61.53 (16)	61.20 (16)	62.06 (16)
C3b—C2b—C6b	91.90 (19)	91.4 (2)	92.48 (19)
C3b—C2b—H1c3b	23.68	23.5	23.81
C4b—C2b—C5b	30.28 (11)	30.04 (11)	30.57 (11)
C4b—C2b—C6b	60.65 (13)	60.24 (13)	61.03 (13)
C4b—C2b—H1c3b	54.93	54.68	55.14
C5b—C2b—C6b	30.37 (11)	30.20 (11)	30.60 (11)
C5b—C2b—H1c3b	85.2	84.95	85.71
C6b—C2b—H1c3b	115.58	115.22	116.13
O3b—C3b—C7b	24.11 (12)	23.98 (12)	24.27 (12)
O3b—C3b—C1b	80.54 (13)	80.36 (13)	80.74 (13)
O3b—C3b—C2b	50.85 (18)	50.66 (19)	51.00 (18)
O3b—C3b—C4b	168.1 (2)	167.0 (2)	168.6 (2)
O3b—C3b—C5b	138.97 (15)	138.16 (15)	139.53 (14)
O3b—C3b—C6b	109.65 (14)	109.14 (14)	110.07 (14)
O3b—C3b—H1c3b	70.59	70.17	71.1
O3b—C3b—H1c4b	166.87	166.72	167.15
C7b—C3b—C1b	56.45 (14)	56.34 (14)	56.58 (14)
C7b—C3b—C2b	26.74 (18)	26.66 (18)	26.89 (19)
C7b—C3b—C4b	144.2 (2)	143.6 (2)	144.5 (2)
C7b—C3b—C5b	114.93 (16)	114.28 (16)	115.37 (16)
C7b—C3b—C6b	85.58 (15)	85.17 (15)	85.94 (15)
C7b—C3b—H1c3b	94.66	94.29	95.07
C7b—C3b—H1c4b	168.65	168.11	168.98
C1b—C3b—C2b	29.73 (16)	29.51 (16)	29.91 (16)
C1b—C3b—C4b	87.84 (19)	87.37 (19)	88.06 (19)
C1b—C3b—C5b	58.51 (11)	57.99 (11)	58.82 (11)
C1b—C3b—C6b	29.14 (10)	28.86 (10)	29.36 (11)
C1b—C3b—H1c3b	151.1	150.88	151.38
C1b—C3b—H1c4b	112.32	112.08	112.6
C2b—C3b—C4b	117.6 (2)	117.0 (2)	117.9 (2)
C2b—C3b—C5b	88.24 (18)	87.66 (18)	88.70 (18)
C2b—C3b—C6b	58.87 (16)	58.50 (17)	59.28 (17)
C2b—C3b—H1c3b	121.36	120.96	121.73
C2b—C3b—H1c4b	142.06	141.75	142.21
C4b—C3b—C5b	29.33 (16)	29.17 (16)	29.55 (16)
C4b—C3b—C6b	58.70 (17)	58.52 (17)	58.98 (17)
C4b—C3b—H1c3b	121.06	120.78	121.25
C4b—C3b—H1c4b	24.48	24.29	24.71
C5b—C3b—C6b	29.37 (11)	29.14 (11)	29.48 (11)
C5b—C3b—H1c3b	150.39	150.28	150.63
C5b—C3b—H1c4b	53.82	53.45	54.18
C6b—C3b—H1c3b	179.76	179.76	179.76
C6b—C3b—H1c4b	83.18	82.88	83.61
H1c3b—C3b—H1c4b	96.58	96.15	96.88
C1b—C4b—C2b	30.43 (11)	30.32 (10)	30.67 (11)
C1b—C4b—C3b	61.61 (17)	61.28 (16)	62.14 (18)
C1b—C4b—C5b	59.68 (17)	59.31 (17)	60.08 (18)
C1b—C4b—C6b	30.39 (11)	30.17 (11)	30.57 (11)
C1b—C4b—H1c3b	85.37	84.92	85.96
C1b—C4b—H1c4b	179.32	179.32	179.33
C1b—C4b—H1c5b	83.99	83.44	84.46
C2b—C4b—C3b	31.17 (16)	30.93 (16)	31.47 (17)
C2b—C4b—C5b	90.1 (2)	89.67 (19)	90.5 (2)
C2b—C4b—C6b	60.82 (13)	60.53 (13)	61.00 (13)
C2b—C4b—H1c3b	54.93	54.54	55.29
C2b—C4b—H1c4b	150.2	149.97	150.31
C2b—C4b—H1c5b	114.43	114.02	114.84
C3b—C4b—C5b	121.3 (3)	121.0 (3)	121.5 (3)
C3b—C4b—C6b	92.0 (2)	91.77 (19)	92.5 (2)
C3b—C4b—H1c3b	23.76	23.61	23.94
C3b—C4b—H1c4b	119.03	118.5	119.36
C3b—C4b—H1c5b	145.6	145.36	145.77
C5b—C4b—C6b	29.29 (16)	29.00 (16)	29.51 (16)
C5b—C4b—H1c3b	145.04	144.93	145.29
C5b—C4b—H1c4b	119.69	119.28	120.07
C5b—C4b—H1c5b	24.32	24.11	24.42
C6b—C4b—H1c3b	115.76	115.44	116.29
C6b—C4b—H1c4b	148.98	148.79	149.2
C6b—C4b—H1c5b	53.6	53.11	53.92
H1c3b—C4b—H1c4b	95.27	94.68	95.71
H1c3b—C4b—H1c5b	169.36	169.3	169.39
H1c4b—C4b—H1c5b	95.38	94.9	95.93
C1b—C5b—C2b	30.18 (10)	29.95 (10)	30.47 (11)
C1b—C5b—C3b	60.42 (13)	60.01 (13)	60.79 (13)
C1b—C5b—C4b	89.80 (19)	89.5 (2)	90.23 (19)
C1b—C5b—C6b	31.75 (16)	31.64 (16)	32.00 (15)
C1b—C5b—H1c4b	114.05	113.89	114.37
C1b—C5b—H1c5b	150.81	150.52	151.03
C1b—C5b—H1c6b	55.11	54.86	55.32
C1b—C5b—H1c5c1^xi	109.97	109.97	109.97
C2b—C5b—C3b	30.23 (11)	30.06 (11)	30.45 (11)
C2b—C5b—C4b	59.62 (17)	59.44 (17)	59.90 (17)
C2b—C5b—C6b	61.94 (17)	61.61 (17)	62.47 (17)
C2b—C5b—H1c4b	83.87	83.45	84.05
C2b—C5b—H1c5b	178.97	178.96	178.98
C2b—C5b—H1c6b	85.29	85.04	85.8
C2b—C5b—H1c5c1^xi	128.96	128.96	128.96
C3b—C5b—C4b	29.38 (16)	29.15 (16)	29.49 (16)
C3b—C5b—C6b	92.2 (2)	91.7 (2)	92.75 (19)
C3b—C5b—H1c4b	53.64	53.16	53.92
C3b—C5b—H1c5b	148.77	148.54	148.95
C3b—C5b—H1c6b	115.53	115.17	116.08
C3b—C5b—H1c5c1^xi	138.5	138.5	138.5
C4b—C5b—C6b	121.6 (3)	121.2 (3)	121.9 (3)
C4b—C5b—H1c4b	24.25	24.01	24.44
C4b—C5b—H1c5b	119.39	119.1	119.57
C4b—C5b—H1c6b	144.91	144.64	145.23
C4b—C5b—H1c5c1^xi	132.21	132.21	132.21
C6b—C5b—H1c4b	145.8	145.59	146.05
C6b—C5b—H1c5b	119.06	118.53	119.38
C6b—C5b—H1c6b	23.36	23.19	23.49
C6b—C5b—H1c5c1^xi	86.63	86.63	86.63
H1c4b—C5b—H1c5b	95.14	94.96	95.56
H1c4b—C5b—H1c6b	169.16	169.07	169.24
H1c4b—C5b—H1c5c1^xi	118.28	118.28	118.28
H1c5b—C5b—H1c6b	95.7	95.2	95.95
H1c5b—C5b—H1c5c1^xi	51.33	51.33	51.33
H1c6b—C5b—H1c5c1^xi	69.47	69.47	69.47
S1b—C6b—C1b	27.85 (16)	27.45 (16)	28.12 (16)
S1b—C6b—C2b	56.40 (10)	56.17 (10)	56.66 (11)
S1b—C6b—C3b	85.61 (11)	85.42 (11)	85.81 (12)
S1b—C6b—C4b	114.90 (13)	114.54 (12)	115.34 (13)
S1b—C6b—C5b	144.0 (2)	143.5 (2)	144.7 (2)
S1b—C6b—H1c5b	168.38	167.62	169.04
S1b—C6b—H1c6b	93.91	93.7	94.1
S1b—C6b—H1c5c1^xi	138.19	138.19	138.19
C1b—C6b—C2b	28.57 (15)	28.41 (15)	28.78 (15)
C1b—C6b—C3b	57.80 (16)	57.61 (17)	58.07 (17)
C1b—C6b—C4b	87.10 (18)	86.62 (18)	87.33 (17)
C1b—C6b—C5b	116.3 (2)	115.7 (2)	116.6 (2)
C1b—C6b—H1c5b	140.65	140.27	140.93
C1b—C6b—H1c6b	121.72	121.45	121.92
C1b—C6b—H1c5c1^xi	142.55	142.55	142.55
C2b—C6b—C3b	29.23 (11)	29.00 (11)	29.34 (11)
C2b—C6b—C4b	58.53 (11)	58.01 (11)	58.84 (11)
C2b—C6b—C5b	87.69 (19)	87.11 (18)	88.15 (19)
C2b—C6b—H1c5b	112.07	111.66	112.52
C2b—C6b—H1c6b	150.29	150.18	150.53
C2b—C6b—H1c5c1^xi	131.83	131.83	131.83
C3b—C6b—C4b	29.30 (10)	29.02 (10)	29.53 (11)
C3b—C6b—C5b	58.46 (17)	58.10 (18)	58.86 (18)
C3b—C6b—H1c5b	82.85	82.4	83.23
C3b—C6b—H1c6b	179.51	179.51	179.52
C3b—C6b—H1c5c1^xi	111.64	111.64	111.64
C4b—C6b—C5b	29.16 (16)	28.95 (16)	29.34 (16)
C4b—C6b—H1c5b	53.55	53.25	53.71
C4b—C6b—H1c6b	151.18	150.96	151.46
C4b—C6b—H1c5c1^xi	88.51	88.51	88.51
C5b—C6b—H1c5b	24.38	24.3	24.55
C5b—C6b—H1c6b	122.02	121.62	122.38
C5b—C6b—H1c5c1^xi	65.59	65.59	65.59
H1c5b—C6b—H1c6b	97.63	97.25	98.08
H1c5b—C6b—H1c5c1^xi	48.82	48.82	48.82
H1c6b—C6b—H1c5c1^xi	68.78	68.78	68.78
O3b—H1c3b—C7b	25.2	25.06	25.39
O3b—H1c3b—O24w	83.15	66.45	103.8
O3b—H1c3b—C2b	55.63	55.38	55.89
O3b—H1c3b—C3b	90.54	89.89	91.11
O3b—H1c3b—C4b	125.68	124.69	126.32
O3b—H1c3b—H1c4b	149.71	148.66	150.26
O3b—H1c3b—O2a1ⁱⁱⁱ	112.71	97.42	126.68
O3b—H1c3b—H1c6a1^xii	147.4	141.24	154.69
C7b—H1c3b—O24w	107.49	89.81	129.17
C7b—H1c3b—C2b	30.44	30.33	30.71
C7b—H1c3b—C3b	65.38	64.91	65.94
C7b—H1c3b—C4b	100.55	99.82	101.16
C7b—H1c3b—H1c4b	124.64	123.96	125.11
C7b—H1c3b—O2a1ⁱⁱⁱ	125.35	108.3	135.31
C7b—H1c3b—H1c6a1^xii	154.62	145.92	160.22
O24w—H1c3b—C2b	136.93	118.27	159.52
O24w—H1c3b—C3b	161.3	149.11	168.88
O24w—H1c3b—C4b	148.25	129.84	159.22
O24w—H1c3b—H1c4b	126.43	105.85	141.64
O24w—H1c3b—O2a1ⁱⁱⁱ	54.36	49.01	56.62
O24w—H1c3b—H1c6a1^xii	78.32	67.15	93.37
C2b—H1c3b—C3b	34.96	34.64	35.23
C2b—H1c3b—C4b	70.14	69.57	70.49
C2b—H1c3b—H1c4b	94.24	93.74	94.5
C2b—H1c3b—O2a1ⁱⁱⁱ	132	117.97	147.06
C2b—H1c3b—H1c6a1^xii	138.56	131.54	147.31
C3b—H1c3b—C4b	35.18	34.93	35.29
C3b—H1c3b—H1c4b	59.29	59.1	59.56
C3b—H1c3b—O2a1ⁱⁱⁱ	122.78	112.08	141.68
C3b—H1c3b—H1c6a1^xii	109.19	100.49	116.43
C4b—H1c3b—H1c4b	24.11	23.95	24.29
C4b—H1c3b—O2a1ⁱⁱⁱ	102.33	86.75	116.61
C4b—H1c3b—H1c6a1^xii	77.69	68.48	83.18
H1c4b—H1c3b—O2a1ⁱⁱⁱ	86.2	69.5	99.26
H1c4b—H1c3b—H1c6a1^xii	56.6	47.65	62.77
O2a1ⁱⁱⁱ—H1c3b—H1c6a1^xii	76.95	69.58	88.27
C3b—H1c4b—C4b	36.49	36.33	36.8
C3b—H1c4b—C5b	72.55	72.24	72.75
C3b—H1c4b—H1c3b	24.14	23.94	24.36
C3b—H1c4b—H1c5b	96.8	96.38	97.1
C3b—H1c4b—O2a1^xii	168.28	163.88	173.06
C3b—H1c4b—H1c6a1^xii	96.34	84.28	112.71
C4b—H1c4b—C5b	36.06	35.79	36.28
C4b—H1c4b—H1c3b	60.63	60.3	61.15
C4b—H1c4b—H1c5b	60.3	59.93	60.71
C4b—H1c4b—O2a1^xii	146.06	130.23	156.65
C4b—H1c4b—H1c6a1^xii	126.11	117.63	138.08
C5b—H1c4b—H1c3b	96.68	96.5	97.11
C5b—H1c4b—H1c5b	24.25	24	24.43
C5b—H1c4b—O2a1^xii	110.4	94.35	121.48
C5b—H1c4b—H1c6a1^xii	146.29	137.54	153.58
H1c3b—H1c4b—H1c5b	120.93	120.66	121.11
H1c3b—H1c4b—O2a1^xii	151.96	140.58	167.12
H1c3b—H1c4b—H1c6a1^xii	75.69	61.51	93.15
H1c5b—H1c4b—O2a1^xii	86.28	70.09	97.66
H1c5b—H1c4b—H1c6a1^xii	145.76	132.63	160.41
O2a1^xii—H1c4b—H1c6a1^xii	78.3	73.97	87.81
H1c4a^xii—H1c5b—H1c5a^xii	44.97	36.35	48.39
H1c4a^xii—H1c5b—C4b	135.8	119.51	149.44
H1c4a^xii—H1c5b—C5b	143.27	133.31	153.24
H1c4a^xii—H1c5b—C6b	125.7	104.15	136.39
H1c4a^xii—H1c5b—H1c4b	120.02	103.12	142.07
H1c4a^xii—H1c5b—H1c6b	107.48	83.63	118.16
H1c4a^xii—H1c5b—C5b1^xi	80.44	76.52	84.25
H1c4a^xii—H1c5b—H1c5b1^xi	95.81	91.72	101.54
H1c4a^xii—H1c5b—H1c6b1^xi	80.96	73.99	88.14
H1c4a^xii—H1c5b—C5c1^xi	69.89	69.89	69.89
H1c4a^xii—H1c5b—H1c5c1^xi	85.28	85.28	85.28
H1c4a^xii—H1c5b—H1c6c1^xi	71.61	71.61	71.61
H1c4a^xii—H1c5b—C5d1^xi	76.33	76.33	76.33
H1c4a^xii—H1c5b—H1c5d1^xi	94.6	94.6	94.6
H1c5a^xii—H1c5b—C4b	137.89	125.36	148.92
H1c5a^xii—H1c5b—C5b	112.07	100.56	122.79
H1c5a^xii—H1c5b—C6b	82.09	67.99	90.63
H1c5a^xii—H1c5b—H1c4b	146.01	128.77	154.54
H1c5a^xii—H1c5b—H1c6b	62.68	47.55	71.42
H1c5a^xii—H1c5b—C5b1^xi	77.88	76.94	79.47
H1c5a^xii—H1c5b—H1c5b1^xi	82.82	81.5	85.2
H1c5a^xii—H1c5b—H1c6b1^xi	107.13	104.02	109.25
H1c5a^xii—H1c5b—C5c1^xi	72.66	72.66	72.66
H1c5a^xii—H1c5b—H1c5c1^xi	80.68	80.68	80.68
H1c5a^xii—H1c5b—H1c6c1^xi	96.89	96.89	96.89
H1c5a^xii—H1c5b—C5d1^xi	84.38	84.38	84.38
H1c5a^xii—H1c5b—H1c5d1^xi	99.98	99.98	99.98
C4b—H1c5b—C5b	36.29	36.1	36.54
C4b—H1c5b—C6b	72.85	72.4	73.26
C4b—H1c5b—H1c4b	24.32	24.11	24.43
C4b—H1c5b—H1c6b	96.75	96.29	97.32
C4b—H1c5b—C5b1^xi	138.8	128.56	154.53
C4b—H1c5b—H1c5b1^xi	128.34	113.68	145.71
C4b—H1c5b—H1c6b1^xi	110.44	105.1	120.61
C4b—H1c5b—C5c1^xi	140.37	140.37	140.37
C4b—H1c5b—H1c5c1^xi	124.23	124.23	124.23
C4b—H1c5b—H1c6c1^xi	131.06	131.06	131.06
C4b—H1c5b—C5d1^xi	134.11	134.11	134.11
C4b—H1c5b—H1c5d1^xi	115.79	115.79	115.79
C5b—H1c5b—C6b	36.56	36.3	36.92
C5b—H1c5b—H1c4b	60.61	60.44	60.9
C5b—H1c5b—H1c6b	60.46	60.15	60.99
C5b—H1c5b—C5b1^xi	128.56	115.78	137.81
C5b—H1c5b—H1c5b1^xi	111.63	97.84	121.1
C5b—H1c5b—H1c6b1^xi	129.71	118.61	140.25
C5b—H1c5b—C5c1^xi	124.52	124.52	124.52
C5b—H1c5b—H1c5c1^xi	109.01	109.01	109.01
C5b—H1c5b—H1c6c1^xi	151.17	151.17	151.17
C5b—H1c5b—C5d1^xi	128.3	128.3	128.3
C5b—H1c5b—H1c5d1^xi	115.32	115.32	115.32
C6b—H1c5b—H1c4b	97.17	96.79	97.61
C6b—H1c5b—H1c6b	23.9	23.83	24.07
C6b—H1c5b—C5b1^xi	104.57	94.43	112.9
C6b—H1c5b—H1c5b1^xi	88.71	79.47	96.81
C6b—H1c5b—H1c6b1^xi	132.64	120.29	141.05
C6b—H1c5b—C5c1^xi	98.21	98.21	98.21
C6b—H1c5b—H1c5c1^xi	87.82	87.82	87.82
C6b—H1c5b—H1c6c1^xi	139.13	139.13	139.13
C6b—H1c5b—C5d1^xi	107.64	107.64	107.64
C6b—H1c5b—H1c5d1^xi	104.74	104.74	104.74
H1c4b—H1c5b—H1c6b	121.07	120.67	121.43
H1c4b—H1c5b—C5b1^xi	131.95	122.98	144.67
H1c4b—H1c5b—H1c5b1^xi	130.93	120	149.13
H1c4b—H1c5b—H1c6b1^xi	94.24	86.36	102.66
H1c4b—H1c5b—C5c1^xi	137.86	137.86	137.86
H1c4b—H1c5b—H1c5c1^xi	127.18	127.18	127.18
H1c4b—H1c5b—H1c6c1^xi	110.93	110.93	110.93
H1c4b—H1c5b—C5d1^xi	126.52	126.52	126.52
H1c4b—H1c5b—H1c5d1^xi	110.18	110.18	110.18
H1c6b—H1c5b—C5b1^xi	86.95	79.47	96.62
H1c6b—H1c5b—H1c5b1^xi	73.75	68.93	83.04
H1c6b—H1c5b—H1c6b1^xi	123.7	114.42	134.21
H1c6b—H1c5b—C5c1^xi	79.85	79.85	79.85
H1c6b—H1c5b—H1c5c1^xi	73.95	73.95	73.95
H1c6b—H1c5b—H1c6c1^xi	120.7	120.7	120.7
H1c6b—H1c5b—C5d1^xi	91.28	91.28	91.28
H1c6b—H1c5b—H1c5d1^xi	94.74	94.74	94.74
C5b1^xi—H1c5b—H1c5b1^xi	17.27	16.89	17.96
C5b1^xi—H1c5b—H1c6b1^xi	40.58	39.03	42.58
H1c5b1^xi—H1c5b—H1c6b1^xi	50.6	45.56	54.78
C5c1^xi—H1c5b—H1c5c1^xi	16.9	16.9	16.9
C5c1^xi—H1c5b—H1c6c1^xi	41.32	41.32	41.32
C5c1^xi—H1c5b—C5d1^xi	12.65	12.65	12.65
C5c1^xi—H1c5b—H1c5d1^xi	27.72	27.72	27.72
H1c5c1^xi—H1c5b—H1c6c1^xi	51.62	51.62	51.62
H1c5c1^xi—H1c5b—C5d1^xi	20.36	20.36	20.36
H1c5c1^xi—H1c5b—H1c5d1^xi	21.98	21.98	21.98
H1c6c1^xi—H1c5b—C5d1^xi	31.52	31.52	31.52
H1c6c1^xi—H1c5b—H1c5d1^xi	38.3	38.3	38.3
C5d1^xi—H1c5b—H1c5d1^xi	18.32	18.32	18.32
O1aⁱⁱ—H1c6b—O2aⁱⁱ	45.44	42.12	50.03
O1aⁱⁱ—H1c6b—H1c5a^xii	60.04	55.77	65.67
O1aⁱⁱ—H1c6b—C1b	134.29	120.58	149.77
O1aⁱⁱ—H1c6b—C5b	149	135.12	169.02
O1aⁱⁱ—H1c6b—C6b	160.17	145.02	171.67
O1aⁱⁱ—H1c6b—H1c5b	127.38	116.48	145.59
O1aⁱⁱ—H1c6b—H1c5b1^xi	89.8	77.93	98.02
O1aⁱⁱ—H1c6b—H1c5c1^xi	108.72	108.72	108.72
O2aⁱⁱ—H1c6b—H1c5a^xii	90.55	86.1	92.34
O2aⁱⁱ—H1c6b—C1b	124.24	114.87	139.08
O2aⁱⁱ—H1c6b—C5b	136.36	118.56	146.38
O2aⁱⁱ—H1c6b—C6b	142.42	128.47	164.25
O2aⁱⁱ—H1c6b—H1c5b	121.68	105.94	129.26
O2aⁱⁱ—H1c6b—H1c5b1^xi	63.28	53.14	69.35
O2aⁱⁱ—H1c6b—H1c5c1^xi	78.43	78.43	78.43
H1c5a^xii—H1c6b—C1b	138.83	122.6	147.14
H1c5a^xii—H1c6b—C5b	91.15	79.05	113.93
H1c5a^xii—H1c6b—C6b	118.32	102.15	137.49
H1c5a^xii—H1c6b—H1c5b	72.07	60.56	94.9
H1c5a^xii—H1c6b—H1c5b1^xi	75.84	68.13	85.1
H1c5a^xii—H1c6b—H1c5c1^xi	94.64	94.64	94.64
C1b—H1c6b—C5b	69.34	68.77	69.69
C1b—H1c6b—C6b	34.71	34.46	34.82
C1b—H1c6b—H1c5b	93.17	92.57	93.62
C1b—H1c6b—H1c5b1^xi	122.32	111.7	136.25
C1b—H1c6b—H1c5c1^xi	117.84	117.84	117.84
C5b—H1c6b—C6b	34.63	34.31	34.9
C5b—H1c6b—H1c5b	23.84	23.66	23.97
C5b—H1c6b—H1c5b1^xi	72.95	68.29	77.04
C5b—H1c6b—H1c5c1^xi	66.3	66.3	66.3
C6b—H1c6b—H1c5b	58.46	58.1	58.86
C6b—H1c6b—H1c5b1^xi	98.14	93.05	107.5
C6b—H1c6b—H1c5c1^xi	92.29	92.29	92.29
H1c5b—H1c6b—H1c5b1^xi	57.18	52.81	62.37
H1c5b—H1c6b—H1c5c1^xi	50.88	50.88	50.88
O1a1—S1a1—O2a1	114.3 (2)	113.8 (2)	115.0 (2)
O1a1—S1a1—N1a1	111.0 (2)	109.2 (2)	111.7 (2)
O1a1—S1a1—C7a1	121.00 (19)	119.12 (18)	121.84 (19)
O1a1—S1a1—C1a1	108.8 (2)	108.3 (3)	110.1 (2)
O1a1—S1a1—C2a1	119.8 (2)	118.7 (2)	120.7 (2)
O1a1—S1a1—C6a1	99.86 (19)	98.89 (19)	101.40 (19)
O1a1—S1a1—H1c6d1ⁱⁱⁱ	63.22	63.22	63.22
O2a1—S1a1—N1a1	111.8 (2)	111.5 (2)	112.3 (2)
O2a1—S1a1—C7a1	121.52 (19)	120.86 (18)	122.45 (18)
O2a1—S1a1—C1a1	113.3 (2)	111.9 (2)	114.5 (2)
O2a1—S1a1—C2a1	122.3 (2)	121.7 (2)	123.5 (2)
O2a1—S1a1—C6a1	100.02 (19)	99.40 (19)	100.54 (19)
O2a1—S1a1—H1c6d1ⁱⁱⁱ	73.98	73.98	73.98
N1a1—S1a1—C7a1	30.90 (15)	30.65 (15)	31.06 (15)
N1a1—S1a1—C1a1	96.3 (2)	95.7 (2)	96.8 (2)
N1a1—S1a1—C2a1	65.73 (17)	64.48 (17)	66.64 (17)
N1a1—S1a1—C6a1	119.22 (17)	118.75 (17)	119.74 (17)
N1a1—S1a1—H1c6d1ⁱⁱⁱ	84.46	84.46	84.46
C7a1—S1a1—C1a1	65.5 (2)	64.68 (19)	65.9 (2)
C7a1—S1a1—C2a1	34.84 (15)	33.85 (16)	35.60 (15)
C7a1—S1a1—C6a1	88.32 (15)	87.83 (15)	88.68 (15)
C7a1—S1a1—H1c6d1ⁱⁱⁱ	115.32	115.32	115.32
C1a1—S1a1—C2a1	30.63 (15)	29.07 (15)	31.50 (16)
C1a1—S1a1—C6a1	23.01 (15)	21.96 (15)	24.32 (14)
C1a1—S1a1—H1c6d1ⁱⁱⁱ	171.26	171.26	171.26
C2a1—S1a1—C6a1	53.51 (14)	52.37 (14)	54.39 (14)
C2a1—S1a1—H1c6d1ⁱⁱⁱ	149.22	149.22	149.22
C6a1—S1a1—H1c6d1ⁱⁱⁱ	155.17	155.17	155.17
O24w^xvi—O1a1—Na14^xvi	44.52 (11)	44.52 (11)	44.52 (11)
O24w^xvi—O1a1—S1a1	144.5 (2)	142.4 (2)	148.0 (2)
O24w^xvi—O1a1—O2a1	154.75 (18)	147.94 (18)	159.67 (19)
O24w^xvi—O1a1—N1a1	108.27 (18)	106.01 (18)	110.75 (17)
O24w^xvi—O1a1—C1a1	132.1 (2)	126.6 (2)	137.6 (2)
O24w^xvi—O1a1—H1c5a1^xiii	76.36	70.49	80.9
O24w^xvi—O1a1—H1c6a1^xiii	87.42	82.68	92.37
O24w^xvi—O1a1—H1c6b1ⁱⁱⁱ	83.97	81.62	87.39
O24w^xvi—O1a1—H1c6c1ⁱⁱⁱ	96.26	96.26	96.26
O24w^xvi—O1a1—H1c5d1ⁱⁱⁱ	89.5	89.5	89.5
O24w^xvi—O1a1—H1c6d1ⁱⁱⁱ	85.03	85.03	85.03
Na14^xvi—O1a1—S1a1	104.31 (18)	104.31 (18)	104.31 (18)
Na14^xvi—O1a1—O2a1	120.72 (16)	120.72 (16)	120.72 (16)
Na14^xvi—O1a1—N1a1	66.81 (12)	66.81 (12)	66.81 (12)
Na14^xvi—O1a1—C1a1	111.79 (17)	111.79 (17)	111.79 (17)
Na14^xvi—O1a1—H1c5a1^xiii	114.79	114.79	114.79
Na14^xvi—O1a1—H1c6a1^xiii	120.36	120.36	120.36
Na14^xvi—O1a1—H1c6b1ⁱⁱⁱ	95.86	95.86	95.86
S1a1—O1a1—O2a1	32.85 (12)	32.49 (12)	33.12 (12)
S1a1—O1a1—N1a1	36.62 (13)	36.07 (13)	37.52 (13)
S1a1—O1a1—C1a1	40.57 (16)	40.01 (16)	42.06 (16)
S1a1—O1a1—H1c5a1^xiii	138.44	133.35	140.83
S1a1—O1a1—H1c6a1^xiii	116.51	112.3	118.79
S1a1—O1a1—H1c6b1ⁱⁱⁱ	111.62	100.67	119.95
S1a1—O1a1—H1c6c1ⁱⁱⁱ	86.59	86.59	86.59
S1a1—O1a1—H1c5d1ⁱⁱⁱ	113.37	113.37	113.37
S1a1—O1a1—H1c6d1ⁱⁱⁱ	88.05	88.05	88.05
O2a1—O1a1—N1a1	61.49 (15)	61.20 (15)	61.93 (15)
O2a1—O1a1—C1a1	65.02 (18)	64.16 (17)	66.81 (17)
O2a1—O1a1—H1c5a1^xiii	111.62	105.85	118.33
O2a1—O1a1—H1c6a1^xiii	115.92	115.34	116.98
O2a1—O1a1—H1c6b1ⁱⁱⁱ	80.92	69.7	89.2
O2a1—O1a1—H1c6c1ⁱⁱⁱ	61.82	61.82	61.82
O2a1—O1a1—H1c5d1ⁱⁱⁱ	81.01	81.01	81.01
O2a1—O1a1—H1c6d1ⁱⁱⁱ	70.35	70.35	70.35
N1a1—O1a1—C1a1	59.27 (16)	58.63 (16)	59.75 (16)
N1a1—O1a1—H1c5a1^xiii	170.42	166.53	176.26
N1a1—O1a1—H1c6a1^xiii	137.39	131.6	141.58
N1a1—O1a1—H1c6b1ⁱⁱⁱ	116.36	108.34	122.65
N1a1—O1a1—H1c6c1ⁱⁱⁱ	86.32	86.32	86.32
N1a1—O1a1—H1c5d1ⁱⁱⁱ	123.69	123.69	123.69
N1a1—O1a1—H1c6d1ⁱⁱⁱ	77.72	77.72	77.72
C1a1—O1a1—H1c5a1^xiii	122.21	116.82	129.5
C1a1—O1a1—H1c6a1^xiii	80.64	75.6	84.37
C1a1—O1a1—H1c6b1ⁱⁱⁱ	143.29	134.72	150.01
C1a1—O1a1—H1c6c1ⁱⁱⁱ	125.32	125.32	125.32
C1a1—O1a1—H1c5d1ⁱⁱⁱ	138.6	138.6	138.6
C1a1—O1a1—H1c6d1ⁱⁱⁱ	128.01	128.01	128.01
H1c5a1^xiii—O1a1—H1c6a1^xiii	47.51	44.67	50.71
H1c5a1^xiii—O1a1—H1c6b1ⁱⁱⁱ	59.62	51.45	65.42
H1c5a1^xiii—O1a1—H1c6c1ⁱⁱⁱ	80.23	80.23	80.23
H1c5a1^xiii—O1a1—H1c5d1ⁱⁱⁱ	42.86	42.86	42.86
H1c5a1^xiii—O1a1—H1c6d1ⁱⁱⁱ	89.39	89.39	89.39
H1c6a1^xiii—O1a1—H1c6b1ⁱⁱⁱ	105.32	96.98	110.03
H1c6a1^xiii—O1a1—H1c6c1ⁱⁱⁱ	127.91	127.91	127.91
H1c6a1^xiii—O1a1—H1c5d1ⁱⁱⁱ	90.89	90.89	90.89
H1c6a1^xiii—O1a1—H1c6d1ⁱⁱⁱ	139.85	139.85	139.85
H1c6c1ⁱⁱⁱ—O1a1—H1c5d1ⁱⁱⁱ	37.66	37.66	37.66
H1c6c1ⁱⁱⁱ—O1a1—H1c6d1ⁱⁱⁱ	16.62	16.62	16.62
H1c5d1ⁱⁱⁱ—O1a1—H1c6d1ⁱⁱⁱ	49.51	49.51	49.51
O24wⁱⁱⁱ—O2a1—H1c3bⁱⁱⁱ	65.77	57.37	74.28
O24wⁱⁱⁱ—O2a1—H1c4b^ix	121.74	116.09	127.45
O24wⁱⁱⁱ—O2a1—S1a1	128.3 (2)	125.9 (2)	131.6 (2)
O24wⁱⁱⁱ—O2a1—O1a1	132.57 (18)	124.50 (17)	136.18 (19)
O24wⁱⁱⁱ—O2a1—N1a1	93.40 (17)	89.96 (17)	96.51 (17)
O24wⁱⁱⁱ—O2a1—C1a1	138.9 (2)	131.3 (2)	146.2 (2)
O24wⁱⁱⁱ—O2a1—H1c6b1ⁱⁱⁱ	95.69	86.17	101.92
O24wⁱⁱⁱ—O2a1—H1c6c1ⁱⁱⁱ	79.88	79.88	79.88
O24wⁱⁱⁱ—O2a1—H1c6d1ⁱⁱⁱ	80.29	80.29	80.29
H1c3bⁱⁱⁱ—O2a1—H1c4b^ix	108.22	98.86	116.22
H1c3bⁱⁱⁱ—O2a1—S1a1	104.59	101.8	107.82
H1c3bⁱⁱⁱ—O2a1—O1a1	136.97	134.42	140.01
H1c3bⁱⁱⁱ—O2a1—N1a1	82.88	76.87	87.85
H1c3bⁱⁱⁱ—O2a1—C1a1	80.94	76.04	86.68
H1c3bⁱⁱⁱ—O2a1—H1c6b1ⁱⁱⁱ	163.18	154.08	175.53
H1c3bⁱⁱⁱ—O2a1—H1c6c1ⁱⁱⁱ	133.2	133.2	133.2
H1c3bⁱⁱⁱ—O2a1—H1c6d1ⁱⁱⁱ	125.87	125.87	125.87
H1c4b^ix—O2a1—S1a1	108.55	104.75	112.17
H1c4b^ix—O2a1—O1a1	91.68	87.38	95.38
H1c4b^ix—O2a1—N1a1	143.85	140.59	147.91
H1c4b^ix—O2a1—C1a1	89.3	85.3	94.81
H1c4b^ix—O2a1—H1c6b1ⁱⁱⁱ	80.04	77.27	84.3
H1c4b^ix—O2a1—H1c6c1ⁱⁱⁱ	104.95	104.95	104.95
H1c4b^ix—O2a1—H1c6d1ⁱⁱⁱ	118.02	118.02	118.02
S1a1—O2a1—O1a1	32.83 (12)	32.52 (12)	33.12 (12)
S1a1—O2a1—N1a1	36.16 (13)	35.85 (13)	36.40 (13)
S1a1—O2a1—C1a1	37.89 (15)	37.17 (15)	38.92 (15)
S1a1—O2a1—H1c6b1ⁱⁱⁱ	84.87	78.1	91.73
S1a1—O2a1—H1c6c1ⁱⁱⁱ	89.61	89.61	89.61
S1a1—O2a1—H1c6d1ⁱⁱⁱ	77.86	77.86	77.86
O1a1—O2a1—N1a1	60.96 (15)	60.03 (14)	61.48 (15)
O1a1—O2a1—C1a1	61.94 (17)	61.14 (17)	62.94 (17)
O1a1—O2a1—H1c6b1ⁱⁱⁱ	53.64	46.54	60.56
O1a1—O2a1—H1c6c1ⁱⁱⁱ	65.21	65.21	65.21
O1a1—O2a1—H1c6d1ⁱⁱⁱ	58.83	58.83	58.83
N1a1—O2a1—C1a1	58.13 (15)	57.60 (16)	58.75 (15)
N1a1—O2a1—H1c6b1ⁱⁱⁱ	97.69	93.93	102.22
N1a1—O2a1—H1c6c1ⁱⁱⁱ	87.85	87.85	87.85
N1a1—O2a1—H1c6d1ⁱⁱⁱ	72.68	72.68	72.68
C1a1—O2a1—H1c6b1ⁱⁱⁱ	114.5	106.45	121.71
C1a1—O2a1—H1c6c1ⁱⁱⁱ	125.34	125.34	125.34
C1a1—O2a1—H1c6d1ⁱⁱⁱ	114.88	114.88	114.88
H1c6c1ⁱⁱⁱ—O2a1—H1c6d1ⁱⁱⁱ	15.19	15.19	15.19
Na2^xvi—O3a1—N1a1	99.70 (18)	99.51 (18)	99.90 (18)
Na2^xvi—O3a1—C7a1	116.6 (3)	115.0 (3)	118.3 (3)
Na2^xvi—O3a1—O23w1	97.97 (17)	91.01 (15)	104.92 (19)
Na2^xvi—O3a1—Na21	86.9 (2)	84.4 (2)	89.5 (2)
Na2^xvi—O3a1—C2a1	127.0 (2)	123.6 (2)	130.5 (2)
Na2^xvi—O3a1—H1c3a1	122.83	118.86	126.79
N1a1—O3a1—C7a1	29.6 (2)	29.3 (2)	30.1 (2)
N1a1—O3a1—O23w1	156.4 (2)	152.92 (17)	161.4 (2)
N1a1—O3a1—Na21	97.8 (2)	90.18 (19)	106.9 (2)
N1a1—O3a1—Na2''1	80.72 (14)	80.72 (14)	80.72 (14)
N1a1—O3a1—Na16'1	165.4 (6)	165.4 (6)	165.4 (6)
N1a1—O3a1—Na16''1	168.1 (5)	168.1 (5)	168.1 (5)
N1a1—O3a1—C2a1	62.50 (17)	60.47 (17)	65.96 (17)
N1a1—O3a1—H1c3a1	106.25	105.58	106.89
C7a1—O3a1—O23w1	129.0 (3)	124.0 (3)	135.3 (3)
C7a1—O3a1—Na21	122.7 (3)	113.3 (3)	128.9 (3)
C7a1—O3a1—Na2''1	110.6 (3)	110.6 (3)	110.6 (3)
C7a1—O3a1—Na16'1	159.5 (5)	159.5 (5)	159.5 (5)
C7a1—O3a1—Na16''1	154.0 (4)	154.0 (4)	154.0 (4)
C7a1—O3a1—C2a1	32.9 (2)	31.0 (2)	35.9 (2)
C7a1—O3a1—H1c3a1	76.64	76.1	77.11
O23w1—O3a1—Na21	97.63 (19)	97.10 (19)	97.99 (18)
O23w1—O3a1—C2a1	97.98 (18)	92.09 (18)	103.65 (18)
O23w1—O3a1—H1c3a1	54.24	47.24	61.23
Na21—O3a1—C2a1	146.3 (2)	135.1 (3)	158.6 (2)
Na21—O3a1—H1c3a1	142.91	130.82	157.63
Na2''1—O3a1—Na16'1	88.9 (3)	88.9 (3)	88.9 (3)
Na2''1—O3a1—Na16''1	91.93 (16)	91.93 (16)	91.93 (16)
Na2''1—O3a1—C2a1	145.18 (19)	145.18 (19)	145.18 (19)
Na2''1—O3a1—H1c3a1	169.93	169.93	169.93
Na16'1—O3a1—Na16''1	19.9 (10)	19.9 (10)	19.9 (10)
Na16'1—O3a1—C2a1	125.7 (3)	125.7 (3)	125.7 (3)
Na16'1—O3a1—H1c3a1	84.72	84.72	84.72
Na16''1—O3a1—C2a1	119.0 (2)	119.0 (2)	119.0 (2)
Na16''1—O3a1—H1c3a1	79.44	79.44	79.44
C2a1—O3a1—H1c3a1	43.8	41.07	45.2
O28w^xvi—N1a1—Na14^xvi	40.64 (11)	40.64 (11)	40.64 (11)
O28w^xvi—N1a1—S1a1	126.8 (2)	123.9 (2)	130.5 (2)
O28w^xvi—N1a1—O1a1	94.60 (18)	91.75 (19)	97.59 (17)
O28w^xvi—N1a1—O2a1	136.32 (18)	134.93 (19)	138.31 (17)
O28w^xvi—N1a1—O3a1	81.77 (18)	78.61 (16)	83.49 (19)
O28w^xvi—N1a1—C7a1	101.5 (3)	99.1 (3)	103.4 (3)
O28w^xvi—N1a1—O18w1	71.28 (16)	69.58 (15)	73.34 (17)
O28w^xvi—N1a1—C1a1	136.0 (2)	132.3 (2)	139.2 (2)
O28w^xvi—N1a1—C2a1	124.1 (2)	122.5 (2)	125.6 (2)
O28w''^xvi—N1a1—S1a1	121.4 (3)	121.4 (3)	121.4 (3)
O28w''^xvi—N1a1—O1a1	89.2 (3)	89.2 (3)	89.2 (3)
O28w''^xvi—N1a1—O2a1	134.7 (3)	134.7 (3)	134.7 (3)
O28w''^xvi—N1a1—O3a1	82.3 (3)	82.3 (3)	82.3 (3)
O28w''^xvi—N1a1—C7a1	100.6 (3)	100.6 (3)	100.6 (3)
O28w''^xvi—N1a1—Na2'1	42.7 (2)	42.7 (2)	42.7 (2)
O28w''^xvi—N1a1—C1a1	128.6 (3)	128.6 (3)	128.6 (3)
O28w''^xvi—N1a1—C2a1	118.3 (3)	118.3 (3)	118.3 (3)
Na14^xvi—N1a1—S1a1	90.55 (16)	90.55 (16)	90.55 (16)
Na14^xvi—N1a1—O1a1	57.30 (12)	57.30 (12)	57.30 (12)
Na14^xvi—N1a1—O2a1	109.07 (15)	109.07 (15)	109.07 (15)
Na14^xvi—N1a1—O3a1	106.96 (17)	106.96 (17)	106.96 (17)
Na14^xvi—N1a1—C7a1	114.3 (3)	114.3 (3)	114.3 (3)
Na14^xvi—N1a1—O18w1	103.14 (14)	103.14 (14)	103.14 (14)
Na14^xvi—N1a1—C1a1	108.4 (2)	108.4 (2)	108.4 (2)
Na14^xvi—N1a1—C2a1	115.4 (2)	115.4 (2)	115.4 (2)
S1a1—N1a1—O1a1	32.43 (12)	31.93 (12)	33.27 (12)
S1a1—N1a1—O2a1	32.05 (12)	31.80 (12)	32.31 (12)
S1a1—N1a1—O3a1	138.4 (2)	137.9 (2)	138.7 (2)
S1a1—N1a1—C7a1	111.7 (3)	111.6 (3)	111.9 (3)
S1a1—N1a1—O18w1	132.3 (2)	125.94 (19)	136.9 (2)
S1a1—N1a1—Na2'1	138.88 (19)	138.88 (19)	138.88 (19)
S1a1—N1a1—C1a1	45.34 (15)	44.07 (15)	47.42 (15)
S1a1—N1a1—C2a1	77.30 (19)	76.74 (19)	78.60 (18)
O1a1—N1a1—O2a1	57.54 (14)	57.14 (14)	58.04 (14)
O1a1—N1a1—O3a1	141.8 (2)	141.0 (2)	142.6 (2)
O1a1—N1a1—C7a1	121.9 (3)	121.5 (3)	122.4 (3)
O1a1—N1a1—O18w1	132.93 (16)	125.93 (15)	136.74 (17)
O1a1—N1a1—Na2'1	116.07 (16)	116.07 (16)	116.07 (16)
O1a1—N1a1—C1a1	63.58 (17)	62.35 (17)	64.96 (17)
O1a1—N1a1—C2a1	91.7 (2)	91.3 (2)	92.16 (19)
O2a1—N1a1—O3a1	141.7 (2)	140.6 (2)	143.0 (2)
O2a1—N1a1—C7a1	121.6 (3)	121.0 (3)	122.2 (3)
O2a1—N1a1—O18w1	102.14 (17)	96.79 (16)	106.22 (17)
O2a1—N1a1—Na2'1	122.20 (16)	122.20 (16)	122.20 (16)
O2a1—N1a1—C1a1	65.34 (17)	64.39 (17)	67.68 (17)
O2a1—N1a1—C2a1	92.72 (19)	91.94 (19)	94.73 (19)
O3a1—N1a1—C7a1	26.7 (2)	26.3 (2)	27.1 (2)
O3a1—N1a1—O18w1	81.72 (16)	77.40 (16)	88.63 (16)
O3a1—N1a1—Na2'1	82.06 (15)	82.06 (15)	82.06 (15)
O3a1—N1a1—C1a1	93.12 (18)	91.23 (17)	94.25 (18)
O3a1—N1a1—C2a1	61.14 (17)	60.04 (17)	61.67 (17)
C7a1—N1a1—O18w1	104.9 (3)	100.6 (3)	112.1 (3)
C7a1—N1a1—Na2'1	109.0 (3)	109.0 (3)	109.0 (3)
C7a1—N1a1—C1a1	66.4 (3)	64.3 (3)	67.6 (3)
C7a1—N1a1—C2a1	34.4 (2)	33.1 (2)	35.1 (2)
O18w1—N1a1—C1a1	151.1 (3)	148.5 (3)	152.5 (3)
O18w1—N1a1—C2a1	133.9 (3)	130.8 (2)	140.0 (2)
Na2'1—N1a1—C1a1	169.5 (2)	169.5 (2)	169.5 (2)
Na2'1—N1a1—C2a1	141.4 (2)	141.4 (2)	141.4 (2)
C1a1—N1a1—C2a1	31.98 (15)	31.19 (14)	32.73 (16)
S1a1—C7a1—O3a1	161.0 (3)	160.1 (3)	161.8 (3)
S1a1—C7a1—N1a1	37.4 (2)	37.2 (2)	37.7 (2)
S1a1—C7a1—C1a1	44.74 (15)	42.99 (15)	47.70 (15)
S1a1—C7a1—C2a1	77.9 (3)	76.0 (3)	82.3 (3)
S1a1—C7a1—C3a1	100.5 (2)	100.10 (19)	101.1 (2)
S1a1—C7a1—H1c3a1	120.45	120.12	120.96
O3a1—C7a1—N1a1	123.7 (4)	122.9 (4)	124.4 (4)
O3a1—C7a1—C1a1	154.1 (3)	151.9 (3)	155.5 (3)
O3a1—C7a1—C2a1	121.0 (4)	117.4 (4)	122.8 (4)
O3a1—C7a1—C3a1	98.5 (3)	98.1 (3)	98.7 (3)
O3a1—C7a1—H1c3a1	78.49	78.03	78.88
N1a1—C7a1—C1a1	82.1 (3)	80.3 (3)	84.9 (3)
N1a1—C7a1—C2a1	115.3 (4)	113.5 (4)	119.5 (4)
N1a1—C7a1—C3a1	137.9 (3)	137.5 (3)	138.4 (3)
N1a1—C7a1—H1c3a1	157.85	157.54	158.23
C1a1—C7a1—C2a1	33.2 (2)	32.3 (2)	34.6 (2)
C1a1—C7a1—C3a1	55.79 (16)	53.51 (16)	57.17 (16)
C1a1—C7a1—H1c3a1	75.77	73.35	77.2
C2a1—C7a1—C3a1	22.69 (19)	19.22 (18)	24.2 (2)
C2a1—C7a1—H1c3a1	42.62	38.91	44.39
C3a1—C7a1—H1c3a1	19.98	19.86	20.18
O1b1—S1b1—O2b1	113.8 (2)	113.3 (2)	114.3 (2)
O1b1—S1b1—N1b1	111.5 (2)	110.4 (2)	112.1 (2)
O1b1—S1b1—C7b1	122.3 (2)	120.0 (2)	125.2 (2)
O1b1—S1b1—C1b1	111.6 (2)	110.9 (3)	112.1 (2)
O1b1—S1b1—C2b1	122.6 (2)	120.1 (2)	126.3 (2)
O1b1—S1b1—C6b1	100.6 (2)	98.63 (19)	101.8 (2)
O2b1—S1b1—N1b1	110.9 (2)	110.4 (2)	111.9 (2)
O2b1—S1b1—C7b1	120.59 (19)	117.32 (18)	123.2 (2)
O2b1—S1b1—C1b1	109.9 (2)	109.3 (2)	110.6 (3)
O2b1—S1b1—C2b1	120.0 (2)	115.85 (19)	122.7 (2)
O2b1—S1b1—C6b1	100.4 (2)	99.4 (2)	101.2 (2)
N1b1—S1b1—C7b1	31.3 (2)	31.17 (19)	31.41 (19)
N1b1—S1b1—C1b1	97.93 (19)	97.32 (19)	98.8 (2)
N1b1—S1b1—C2b1	66.38 (17)	65.73 (16)	67.46 (18)
N1b1—S1b1—C6b1	119.02 (17)	118.31 (18)	119.53 (17)
C7b1—S1b1—C1b1	66.68 (16)	66.25 (16)	67.53 (17)
C7b1—S1b1—C2b1	35.08 (14)	34.32 (14)	36.15 (15)
C7b1—S1b1—C6b1	87.81 (14)	87.01 (15)	88.57 (14)
C1b1—S1b1—C2b1	31.65 (12)	31.39 (14)	31.96 (11)
C1b1—S1b1—C6b1	21.15 (11)	19.47 (13)	22.37 (11)
C2b1—S1b1—C6b1	52.79 (9)	50.86 (10)	53.96 (9)
S1b''1—S1b'1—O1b'1	90.6 (5)	90.6 (5)	90.6 (5)
S1b''1—S1b'1—O1b''1	97.1 (4)	97.1 (4)	97.1 (4)
S1b''1—S1b'1—O2b'1	136.1 (5)	136.1 (5)	136.1 (5)
S1b''1—S1b'1—O2b''1	85.0 (5)	85.0 (5)	85.0 (5)
S1b''1—S1b'1—N1b'1	23.9 (4)	23.9 (4)	23.9 (4)
S1b''1—S1b'1—N1b''1	6.8 (4)	6.8 (4)	6.8 (4)
S1b''1—S1b'1—C7b'1	30.9 (4)	30.9 (4)	30.9 (4)
S1b''1—S1b'1—C7b''1	29.8 (4)	29.8 (4)	29.8 (4)
S1b''1—S1b'1—C1c1	88.8 (4)	88.8 (4)	88.8 (4)
S1b''1—S1b'1—C2c1	59.8 (4)	59.8 (4)	59.8 (4)
S1b''1—S1b'1—C6c1	108.8 (4)	108.8 (4)	108.8 (4)
S1b''1—S1b'1—C1d1	86.0 (4)	86.0 (4)	86.0 (4)
S1b''1—S1b'1—C2d1	61.5 (4)	61.5 (4)	61.5 (4)
S1b''1—S1b'1—C6d1	115.3 (4)	115.3 (4)	115.3 (4)
S1b''1—S1b'1—H1c6d1	136.1	136.1	136.1
O1b'1—S1b'1—O1b''1	123.5 (5)	123.5 (5)	123.5 (5)
O1b'1—S1b'1—O2b'1	115.0 (4)	115.0 (4)	115.0 (4)
O1b'1—S1b'1—O2b''1	5.6 (5)	5.6 (5)	5.6 (5)
O1b'1—S1b'1—N1b'1	109.1 (4)	109.1 (4)	109.1 (4)
O1b'1—S1b'1—N1b''1	97.4 (4)	97.4 (4)	97.4 (4)
O1b'1—S1b'1—C7b'1	117.3 (4)	117.3 (4)	117.3 (4)
O1b'1—S1b'1—C7b''1	107.0 (4)	107.0 (4)	107.0 (4)
O1b'1—S1b'1—C1c1	111.5 (6)	111.5 (6)	111.5 (6)
O1b'1—S1b'1—C2c1	118.7 (5)	118.7 (5)	118.7 (5)
O1b'1—S1b'1—C6c1	103.5 (5)	103.5 (5)	103.5 (5)
O1b'1—S1b'1—C1d1	114.6 (5)	114.6 (5)	114.6 (5)
O1b'1—S1b'1—C2d1	114.9 (5)	114.9 (5)	114.9 (5)
O1b'1—S1b'1—C6d1	108.2 (5)	108.2 (5)	108.2 (5)
O1b'1—S1b'1—H1c6d1	100.75	100.75	100.75
O1b''1—S1b'1—O2b'1	39.2 (2)	39.2 (2)	39.2 (2)
O1b''1—S1b'1—O2b''1	124.3 (5)	124.3 (5)	124.3 (5)
O1b''1—S1b'1—N1b'1	74.3 (3)	74.3 (3)	74.3 (3)
O1b''1—S1b'1—N1b''1	92.9 (3)	92.9 (3)	92.9 (3)
O1b''1—S1b'1—C7b'1	93.4 (3)	93.4 (3)	93.4 (3)
O1b''1—S1b'1—C7b''1	106.7 (3)	106.7 (3)	106.7 (3)
O1b''1—S1b'1—C1c1	124.5 (4)	124.5 (4)	124.5 (4)
O1b''1—S1b'1—C2c1	113.2 (3)	113.2 (3)	113.2 (3)
O1b''1—S1b'1—C6c1	125.8 (4)	125.8 (4)	125.8 (4)
O1b''1—S1b'1—C1d1	121.7 (3)	121.7 (3)	121.7 (3)
O1b''1—S1b'1—C2d1	117.8 (3)	117.8 (3)	117.8 (3)
O1b''1—S1b'1—C6d1	118.0 (3)	118.0 (3)	118.0 (3)
O1b''1—S1b'1—H1c6d1	110.64	110.64	110.64
O2b'1—S1b'1—O2b''1	119.5 (5)	119.5 (5)	119.5 (5)
O2b'1—S1b'1—N1b'1	112.6 (3)	112.6 (3)	112.6 (3)
O2b'1—S1b'1—N1b''1	131.3 (3)	131.3 (3)	131.3 (3)
O2b'1—S1b'1—C7b'1	124.0 (2)	124.0 (2)	124.0 (2)
O2b'1—S1b'1—C7b''1	136.6 (2)	136.6 (2)	136.6 (2)
O2b'1—S1b'1—C1c1	111.4 (3)	111.4 (3)	111.4 (3)
O2b'1—S1b'1—C2c1	123.4 (3)	123.4 (3)	123.4 (3)
O2b'1—S1b'1—C6c1	99.5 (3)	99.5 (3)	99.5 (3)
O2b'1—S1b'1—C1d1	111.4 (3)	111.4 (3)	111.4 (3)
O2b'1—S1b'1—C2d1	125.9 (2)	125.9 (2)	125.9 (2)
O2b'1—S1b'1—C6d1	91.0 (3)	91.0 (3)	91.0 (3)
O2b'1—S1b'1—H1c6d1	76.1	76.1	76.1
O2b''1—S1b'1—N1b'1	103.7 (4)	103.7 (4)	103.7 (4)
O2b''1—S1b'1—N1b''1	91.8 (4)	91.8 (4)	91.8 (4)
O2b''1—S1b'1—C7b'1	111.9 (4)	111.9 (4)	111.9 (4)
O2b''1—S1b'1—C7b''1	101.8 (4)	101.8 (4)	101.8 (4)
O2b''1—S1b'1—C1c1	111.2 (6)	111.2 (6)	111.2 (6)
O2b''1—S1b'1—C2c1	115.3 (5)	115.3 (5)	115.3 (5)
O2b''1—S1b'1—C6c1	105.2 (6)	105.2 (6)	105.2 (6)
O2b''1—S1b'1—C1d1	114.0 (6)	114.0 (6)	114.0 (6)
O2b''1—S1b'1—C2d1	111.7 (5)	111.7 (5)	111.7 (5)
O2b''1—S1b'1—C6d1	110.6 (5)	110.6 (5)	110.6 (5)
O2b''1—S1b'1—H1c6d1	104.78	104.78	104.78
N1b'1—S1b'1—N1b''1	18.7 (3)	18.7 (3)	18.7 (3)
N1b'1—S1b'1—C7b'1	30.0 (3)	30.0 (3)	30.0 (3)
N1b'1—S1b'1—C7b''1	38.7 (2)	38.7 (2)	38.7 (2)
N1b'1—S1b'1—C1c1	95.6 (3)	95.6 (3)	95.6 (3)
N1b'1—S1b'1—C2c1	64.5 (2)	64.5 (2)	64.5 (2)
N1b'1—S1b'1—C6c1	116.7 (2)	116.7 (2)	116.7 (2)
N1b'1—S1b'1—C1d1	91.8 (3)	91.8 (3)	91.8 (3)
N1b'1—S1b'1—C2d1	68.0 (2)	68.0 (2)	68.0 (2)
N1b'1—S1b'1—C6d1	120.1 (2)	120.1 (2)	120.1 (2)
N1b'1—S1b'1—H1c6d1	139.83	139.83	139.83
N1b''1—S1b'1—C7b'1	25.3 (2)	25.3 (2)	25.3 (2)
N1b''1—S1b'1—C7b''1	26.9 (2)	26.9 (2)	26.9 (2)
N1b''1—S1b'1—C1c1	86.6 (2)	86.6 (2)	86.6 (2)
N1b''1—S1b'1—C2c1	56.5 (2)	56.5 (2)	56.5 (2)
N1b''1—S1b'1—C6c1	107.3 (2)	107.3 (2)	107.3 (2)
N1b''1—S1b'1—C1d1	83.5 (2)	83.5 (2)	83.5 (2)
N1b''1—S1b'1—C2d1	58.8 (2)	58.8 (2)	58.8 (2)
N1b''1—S1b'1—C6d1	113.1 (2)	113.1 (2)	113.1 (2)
N1b''1—S1b'1—H1c6d1	134.19	134.19	134.19
C7b'1—S1b'1—C7b''1	13.4 (2)	13.4 (2)	13.4 (2)
C7b'1—S1b'1—C1c1	65.6 (2)	65.6 (2)	65.6 (2)
C7b'1—S1b'1—C2c1	34.54 (18)	34.54 (18)	34.54 (18)
C7b'1—S1b'1—C6c1	86.77 (19)	86.77 (19)	86.77 (19)
C7b'1—S1b'1—C1d1	61.9 (2)	61.9 (2)	61.9 (2)
C7b'1—S1b'1—C2d1	38.01 (18)	38.01 (18)	38.01 (18)
C7b'1—S1b'1—C6d1	90.8 (2)	90.8 (2)	90.8 (2)
C7b'1—S1b'1—H1c6d1	111.54	111.54	111.54
C7b''1—S1b'1—C1c1	59.8 (2)	59.8 (2)	59.8 (2)
C7b''1—S1b'1—C2c1	29.97 (19)	29.97 (19)	29.97 (19)
C7b''1—S1b'1—C6c1	80.62 (18)	80.62 (18)	80.62 (18)
C7b''1—S1b'1—C1d1	56.7 (2)	56.7 (2)	56.7 (2)
C7b''1—S1b'1—C2d1	31.93 (18)	31.93 (18)	31.93 (18)
C7b''1—S1b'1—C6d1	86.21 (18)	86.21 (18)	86.21 (18)
C7b''1—S1b'1—H1c6d1	107.34	107.34	107.34
C1c1—S1b'1—C2c1	31.10 (15)	31.10 (15)	31.10 (15)
C1c1—S1b'1—C6c1	21.15 (15)	21.15 (15)	21.15 (15)
C1c1—S1b'1—C1d1	4.2 (2)	4.2 (2)	4.2 (2)
C1c1—S1b'1—C2d1	28.06 (15)	28.06 (15)	28.06 (15)
C1c1—S1b'1—C6d1	26.51 (16)	26.51 (16)	26.51 (16)
C1c1—S1b'1—H1c6d1	47.56	47.56	47.56
C2c1—S1b'1—C6c1	52.25 (13)	52.25 (13)	52.25 (13)
C2c1—S1b'1—C1d1	27.47 (17)	27.47 (17)	27.47 (17)
C2c1—S1b'1—C2d1	4.77 (18)	4.77 (18)	4.77 (18)
C2c1—S1b'1—C6d1	56.82 (13)	56.82 (13)	56.82 (13)
C2c1—S1b'1—H1c6d1	77.88	77.88	77.88
C6c1—S1b'1—C1d1	24.89 (18)	24.89 (18)	24.89 (18)
C6c1—S1b'1—C2d1	49.14 (12)	49.14 (12)	49.14 (12)
C6c1—S1b'1—C6d1	8.6 (3)	8.6 (3)	8.6 (3)
C6c1—S1b'1—H1c6d1	27.39	27.39	27.39
C1d1—S1b'1—C2d1	24.77 (17)	24.77 (17)	24.77 (17)
C1d1—S1b'1—C6d1	29.54 (17)	29.54 (17)	29.54 (17)
C1d1—S1b'1—H1c6d1	50.67	50.67	50.67
C2d1—S1b'1—C6d1	54.31 (13)	54.31 (13)	54.31 (13)
C2d1—S1b'1—H1c6d1	75.44	75.44	75.44
C6d1—S1b'1—H1c6d1	21.13	21.13	21.13
S1b'1—S1b''1—O1b'1	71.4 (5)	71.4 (5)	71.4 (5)
S1b'1—S1b''1—O1b''1	64.7 (4)	64.7 (4)	64.7 (4)
S1b'1—S1b''1—O2b'1	33.6 (4)	33.6 (4)	33.6 (4)
S1b'1—S1b''1—O2b''1	76.8 (5)	76.8 (5)	76.8 (5)
S1b'1—S1b''1—N1b'1	147.0 (5)	147.0 (5)	147.0 (5)
S1b'1—S1b''1—N1b''1	171.2 (5)	171.2 (5)	171.2 (5)
S1b'1—S1b''1—C7b'1	142.5 (5)	142.5 (5)	142.5 (5)
S1b'1—S1b''1—C7b''1	144.7 (5)	144.7 (5)	144.7 (5)
S1b'1—S1b''1—C1c1	76.7 (4)	76.7 (4)	76.7 (4)
S1b'1—S1b''1—C2c1	110.4 (4)	110.4 (4)	110.4 (4)
S1b'1—S1b''1—C1d1	78.5 (4)	78.5 (4)	78.5 (4)
S1b'1—S1b''1—C2d1	109.3 (4)	109.3 (4)	109.3 (4)
S1b'1—S1b''1—C6d1	56.1 (4)	56.1 (4)	56.1 (4)
O1b'1—S1b''1—O1b''1	110.0 (5)	110.0 (5)	110.0 (5)
O1b'1—S1b''1—O2b'1	93.4 (4)	93.4 (4)	93.4 (4)
O1b'1—S1b''1—O2b''1	5.4 (5)	5.4 (5)	5.4 (5)
O1b'1—S1b''1—N1b'1	132.3 (5)	132.3 (5)	132.3 (5)
O1b'1—S1b''1—N1b''1	117.4 (4)	117.4 (4)	117.4 (4)
O1b'1—S1b''1—C7b'1	139.4 (4)	139.4 (4)	139.4 (4)
O1b'1—S1b''1—C7b''1	124.8 (4)	124.8 (4)	124.8 (4)
O1b'1—S1b''1—C1c1	105.3 (5)	105.3 (5)	105.3 (5)
O1b'1—S1b''1—C2c1	126.8 (5)	126.8 (5)	126.8 (5)
O1b'1—S1b''1—C1d1	108.9 (5)	108.9 (5)	108.9 (5)
O1b'1—S1b''1—C2d1	121.9 (5)	121.9 (5)	121.9 (5)
O1b'1—S1b''1—C6d1	95.7 (5)	95.7 (5)	95.7 (5)
O1b''1—S1b''1—O2b'1	31.3 (2)	31.3 (2)	31.3 (2)
O1b''1—S1b''1—O2b''1	113.2 (5)	113.2 (5)	113.2 (5)
O1b''1—S1b''1—N1b'1	83.6 (3)	83.6 (3)	83.6 (3)
O1b''1—S1b''1—N1b''1	109.8 (3)	109.8 (3)	109.8 (3)
O1b''1—S1b''1—C7b'1	106.8 (3)	106.8 (3)	106.8 (3)
O1b''1—S1b''1—C7b''1	122.7 (3)	122.7 (3)	122.7 (3)
O1b''1—S1b''1—C1c1	113.7 (3)	113.7 (3)	113.7 (3)
O1b''1—S1b''1—C2c1	118.5 (3)	118.5 (3)	118.5 (3)
O1b''1—S1b''1—C1d1	112.2 (3)	112.2 (3)	112.2 (3)
O1b''1—S1b''1—C2d1	122.7 (3)	122.7 (3)	122.7 (3)
O1b''1—S1b''1—C6d1	101.5 (3)	101.5 (3)	101.5 (3)
O2b'1—S1b''1—O2b''1	98.3 (4)	98.3 (4)	98.3 (4)
O2b'1—S1b''1—N1b'1	114.0 (3)	114.0 (3)	114.0 (3)
O2b'1—S1b''1—N1b''1	140.1 (3)	140.1 (3)	140.1 (3)
O2b'1—S1b''1—C7b'1	127.2 (3)	127.2 (3)	127.2 (3)
O2b'1—S1b''1—C7b''1	140.7 (2)	140.7 (2)	140.7 (2)
O2b'1—S1b''1—C1c1	94.5 (2)	94.5 (2)	94.5 (2)
O2b'1—S1b''1—C2c1	117.0 (2)	117.0 (2)	117.0 (2)
O2b'1—S1b''1—C1d1	94.6 (2)	94.6 (2)	94.6 (2)
O2b'1—S1b''1—C2d1	118.8 (2)	118.8 (2)	118.8 (2)
O2b'1—S1b''1—C6d1	76.9 (2)	76.9 (2)	76.9 (2)
O2b''1—S1b''1—N1b'1	127.5 (5)	127.5 (5)	127.5 (5)
O2b''1—S1b''1—N1b''1	112.0 (5)	112.0 (5)	112.0 (5)
O2b''1—S1b''1—C7b'1	134.5 (4)	134.5 (4)	134.5 (4)
O2b''1—S1b''1—C7b''1	120.4 (5)	120.4 (5)	120.4 (5)
O2b''1—S1b''1—C1c1	107.0 (5)	107.0 (5)	107.0 (5)
O2b''1—S1b''1—C2c1	125.4 (5)	125.4 (5)	125.4 (5)
O2b''1—S1b''1—C1d1	110.5 (5)	110.5 (5)	110.5 (5)
O2b''1—S1b''1—C2d1	120.6 (5)	120.6 (5)	120.6 (5)
O2b''1—S1b''1—C6d1	98.9 (5)	98.9 (5)	98.9 (5)
N1b'1—S1b''1—N1b''1	26.2 (4)	26.2 (4)	26.2 (4)
N1b'1—S1b''1—C7b'1	37.3 (3)	37.3 (3)	37.3 (3)
N1b'1—S1b''1—C7b''1	48.3 (3)	48.3 (3)	48.3 (3)
N1b'1—S1b''1—C1c1	110.3 (3)	110.3 (3)	110.3 (3)
N1b'1—S1b''1—C2c1	75.6 (3)	75.6 (3)	75.6 (3)
N1b'1—S1b''1—C1d1	107.0 (3)	107.0 (3)	107.0 (3)
N1b'1—S1b''1—C2d1	79.2 (3)	79.2 (3)	79.2 (3)
N1b'1—S1b''1—C6d1	127.2 (3)	127.2 (3)	127.2 (3)
N1b''1—S1b''1—C7b'1	30.3 (3)	30.3 (3)	30.3 (3)
N1b''1—S1b''1—C7b''1	31.5 (3)	31.5 (3)	31.5 (3)
N1b''1—S1b''1—C1c1	100.4 (3)	100.4 (3)	100.4 (3)
N1b''1—S1b''1—C2c1	65.4 (3)	65.4 (3)	65.4 (3)
N1b''1—S1b''1—C1d1	98.2 (3)	98.2 (3)	98.2 (3)
N1b''1—S1b''1—C2d1	67.2 (3)	67.2 (3)	67.2 (3)
N1b''1—S1b''1—C6d1	120.9 (3)	120.9 (3)	120.9 (3)
C7b'1—S1b''1—C7b''1	15.9 (3)	15.9 (3)	15.9 (3)
C7b'1—S1b''1—C1c1	74.2 (2)	74.2 (2)	74.2 (2)
C7b'1—S1b''1—C2c1	38.7 (2)	38.7 (2)	38.7 (2)
C7b'1—S1b''1—C1d1	71.3 (2)	71.3 (2)	71.3 (2)
C7b'1—S1b''1—C2d1	42.0 (2)	42.0 (2)	42.0 (2)
C7b'1—S1b''1—C6d1	93.4 (2)	93.4 (2)	93.4 (2)
C7b''1—S1b''1—C1c1	69.0 (2)	69.0 (2)	69.0 (2)
C7b''1—S1b''1—C2c1	34.4 (2)	34.4 (2)	34.4 (2)
C7b''1—S1b''1—C1d1	66.8 (2)	66.8 (2)	66.8 (2)
C7b''1—S1b''1—C2d1	35.8 (2)	35.8 (2)	35.8 (2)
C7b''1—S1b''1—C6d1	89.4 (2)	89.4 (2)	89.4 (2)
C1c1—S1b''1—C2c1	35.68 (16)	35.68 (16)	35.68 (16)
C1c1—S1b''1—C1d1	3.6 (3)	3.6 (3)	3.6 (3)
C1c1—S1b''1—C2d1	33.25 (16)	33.25 (16)	33.25 (16)
C1c1—S1b''1—C6d1	20.56 (15)	20.56 (15)	20.56 (15)
C2c1—S1b''1—C1d1	33.05 (17)	33.05 (17)	33.05 (17)
C2c1—S1b''1—C2d1	5.0 (2)	5.0 (2)	5.0 (2)
C2c1—S1b''1—C6d1	55.61 (14)	55.61 (14)	55.61 (14)
C1d1—S1b''1—C2d1	30.99 (18)	30.99 (18)	30.99 (18)
C1d1—S1b''1—C6d1	22.65 (17)	22.65 (17)	22.65 (17)
C2d1—S1b''1—C6d1	53.63 (14)	53.63 (14)	53.63 (14)
O24w—O1b1—O23wⁱⁱⁱ	71.48 (16)	67.10 (14)	79.54 (19)
O24w—O1b1—Na6	43.65 (13)	38.51 (11)	48.80 (15)
O24w—O1b1—S1b1	145.1 (3)	137.9 (2)	149.0 (2)
O24w—O1b1—O2b1	149.9 (2)	136.9 (2)	167.4 (2)
O24w—O1b1—N1b1	140.8 (2)	116.80 (18)	157.4 (2)
O24w—O1b1—O18w1ⁱⁱⁱ	62.98 (14)	62.23 (14)	63.73 (13)
O24w—O1b1—Na2'1ⁱⁱⁱ	92.52 (15)	92.52 (15)	92.52 (15)
O24w—O1b1—C1b1	110.23 (19)	105.81 (18)	113.3 (2)
O23wⁱⁱⁱ—O1b1—Na6	40.74 (11)	39.12 (10)	42.35 (12)
O23wⁱⁱⁱ—O1b1—S1b1	114.4 (2)	93.20 (17)	128.4 (2)
O23wⁱⁱⁱ—O1b1—O2b1	133.06 (19)	115.94 (16)	146.72 (17)
O23wⁱⁱⁱ—O1b1—N1b1	78.98 (16)	57.59 (14)	91.80 (18)
O23wⁱⁱⁱ—O1b1—O18w1ⁱⁱⁱ	78.09 (14)	69.21 (14)	86.97 (13)
O23wⁱⁱⁱ—O1b1—Na2'1ⁱⁱⁱ	100.18 (16)	100.18 (16)	100.18 (16)
O23wⁱⁱⁱ—O1b1—C1b1	115.01 (17)	98.10 (15)	134.60 (19)
Na6—O1b1—S1b1	145.2 (2)	132.20 (19)	158.3 (2)
Na6—O1b1—O2b1	149.42 (19)	148.4 (2)	150.44 (17)
Na6—O1b1—N1b1	109.63 (17)	96.70 (15)	122.57 (19)
Na6—O1b1—O18w1ⁱⁱⁱ	42.66 (11)	39.84 (11)	45.48 (11)
Na6—O1b1—C1b1	137.03 (18)	125.01 (16)	149.0 (2)
S1b1—O1b1—O2b1	33.15 (13)	33.06 (13)	33.23 (13)
S1b1—O1b1—N1b1	36.38 (14)	36.12 (14)	36.84 (15)
S1b1—O1b1—O18w1ⁱⁱⁱ	143.4 (2)	140.2 (2)	146.6 (2)
S1b1—O1b1—Na2'1ⁱⁱⁱ	95.7 (2)	95.7 (2)	95.7 (2)
S1b1—O1b1—C1b1	37.97 (15)	37.87 (14)	38.15 (16)
O2b1—O1b1—N1b1	61.22 (16)	60.98 (15)	61.62 (17)
O2b1—O1b1—O18w1ⁱⁱⁱ	119.18 (18)	108.05 (16)	130.3 (2)
O2b1—O1b1—Na2'1ⁱⁱⁱ	63.16 (14)	63.16 (14)	63.16 (14)
O2b1—O1b1—C1b1	62.20 (16)	62.03 (16)	62.35 (18)
N1b1—O1b1—O18w1ⁱⁱⁱ	127.05 (19)	116.84 (19)	137.27 (19)
N1b1—O1b1—Na2'1ⁱⁱⁱ	109.65 (19)	109.65 (19)	109.65 (19)
N1b1—O1b1—C1b1	58.71 (14)	58.40 (13)	59.20 (15)
O18w1ⁱⁱⁱ—O1b1—C1b1	161.2 (2)	157.48 (19)	164.8 (2)
Na2'1ⁱⁱⁱ—O1b1—C1b1	121.34 (19)	121.34 (19)	121.34 (19)
Na6—O1b'1—Na16ⁱⁱⁱ	83.1 (3)	83.1 (3)	83.1 (3)
Na6—O1b'1—H1c3aⁱⁱⁱ	91.26	91.26	91.26
Na6—O1b'1—S1b'1	145.9 (5)	145.9 (5)	145.9 (5)
Na6—O1b'1—S1b''1	163.5 (6)	163.5 (6)	163.5 (6)
Na6—O1b'1—O1b''1	130.9 (4)	130.9 (4)	130.9 (4)
Na6—O1b'1—O2b'1	115.5 (4)	115.5 (4)	115.5 (4)
Na6—O1b'1—O2b''1	119 (7)	119 (7)	119 (7)
Na6—O1b'1—N1b'1	164.9 (6)	164.9 (6)	164.9 (6)
Na6—O1b'1—N1b''1	162.3 (5)	162.3 (5)	162.3 (5)
Na6—O1b'1—C1c1	135.3 (4)	135.3 (4)	135.3 (4)
Na6—O1b'1—C1d1	138.5 (4)	138.5 (4)	138.5 (4)
Na16ⁱⁱⁱ—O1b'1—H1c3aⁱⁱⁱ	80.11	80.11	80.11
Na16ⁱⁱⁱ—O1b'1—S1b'1	124.8 (5)	124.8 (5)	124.8 (5)
Na16ⁱⁱⁱ—O1b'1—S1b''1	108.9 (4)	108.9 (4)	108.9 (4)
Na16ⁱⁱⁱ—O1b'1—O1b''1	111.7 (4)	111.7 (4)	111.7 (4)
Na16ⁱⁱⁱ—O1b'1—O2b'1	130.7 (5)	130.7 (5)	130.7 (5)
Na16ⁱⁱⁱ—O1b'1—O2b''1	42 (7)	42 (7)	42 (7)
Na16ⁱⁱⁱ—O1b'1—N1b'1	87.9 (3)	87.9 (3)	87.9 (3)
Na16ⁱⁱⁱ—O1b'1—N1b''1	79.4 (3)	79.4 (3)	79.4 (3)
Na16ⁱⁱⁱ—O1b'1—C1c1	134.1 (4)	134.1 (4)	134.1 (4)
Na16ⁱⁱⁱ—O1b'1—C1d1	132.5 (4)	132.5 (4)	132.5 (4)
H1c3aⁱⁱⁱ—O1b'1—S1b'1	110.93	110.93	110.93
H1c3aⁱⁱⁱ—O1b'1—S1b''1	101.81	101.81	101.81
H1c3aⁱⁱⁱ—O1b'1—O1b''1	136.34	136.34	136.34
H1c3aⁱⁱⁱ—O1b'1—O2b'1	139.09	139.09	139.09
H1c3aⁱⁱⁱ—O1b'1—O2b''1	61.37	61.37	61.37
H1c3aⁱⁱⁱ—O1b'1—N1b'1	99.1	99.1	99.1
H1c3aⁱⁱⁱ—O1b'1—N1b''1	83.97	83.97	83.97
H1c3aⁱⁱⁱ—O1b'1—C1c1	75.91	75.91	75.91
H1c3aⁱⁱⁱ—O1b'1—C1d1	77.77	77.77	77.77
S1b'1—O1b'1—S1b''1	17.99 (17)	17.99 (17)	17.99 (17)
S1b'1—O1b'1—O1b''1	27.4 (3)	27.4 (3)	27.4 (3)
S1b'1—O1b'1—O2b'1	32.5 (3)	32.5 (3)	32.5 (3)
S1b'1—O1b'1—O2b''1	94 (7)	94 (7)	94 (7)
S1b'1—O1b'1—N1b'1	37.9 (3)	37.9 (3)	37.9 (3)
S1b'1—O1b'1—N1b''1	50.4 (3)	50.4 (3)	50.4 (3)
S1b'1—O1b'1—C1c1	38.8 (4)	38.8 (4)	38.8 (4)
S1b'1—O1b'1—C1d1	35.9 (3)	35.9 (3)	35.9 (3)
S1b''1—O1b'1—O1b''1	34.7 (3)	34.7 (3)	34.7 (3)
S1b''1—O1b'1—O2b'1	48.0 (3)	48.0 (3)	48.0 (3)
S1b''1—O1b'1—O2b''1	76 (6)	76 (6)	76 (6)
S1b''1—O1b'1—N1b'1	21.0 (2)	21.0 (2)	21.0 (2)
S1b''1—O1b'1—N1b''1	32.4 (2)	32.4 (2)	32.4 (2)
S1b''1—O1b'1—C1c1	41.8 (3)	41.8 (3)	41.8 (3)
S1b''1—O1b'1—C1d1	38.4 (3)	38.4 (3)	38.4 (3)
O1b''1—O1b'1—O2b'1	22.20 (17)	22.20 (17)	22.20 (17)
O1b''1—O1b'1—O2b''1	98 (7)	98 (7)	98 (7)
O1b''1—O1b'1—N1b'1	42.9 (2)	42.9 (2)	42.9 (2)
O1b''1—O1b'1—N1b''1	59.1 (3)	59.1 (3)	59.1 (3)
O1b''1—O1b'1—C1c1	66.0 (3)	66.0 (3)	66.0 (3)
O1b''1—O1b'1—C1d1	63.2 (3)	63.2 (3)	63.2 (3)
O2b'1—O1b'1—O2b''1	120 (7)	120 (7)	120 (7)
O2b'1—O1b'1—N1b'1	62.4 (3)	62.4 (3)	62.4 (3)
O2b'1—O1b'1—N1b''1	78.1 (3)	78.1 (3)	78.1 (3)
O2b'1—O1b'1—C1c1	63.3 (3)	63.3 (3)	63.3 (3)
O2b'1—O1b'1—C1d1	61.6 (3)	61.6 (3)	61.6 (3)
O2b''1—O1b'1—N1b'1	58 (6)	58 (6)	58 (6)
O2b''1—O1b'1—N1b''1	44 (6)	44 (6)	44 (6)
O2b''1—O1b'1—C1c1	92 (7)	92 (7)	92 (7)
O2b''1—O1b'1—C1d1	90 (7)	90 (7)	90 (7)
N1b'1—O1b'1—N1b''1	16.3 (2)	16.3 (2)	16.3 (2)
N1b'1—O1b'1—C1c1	58.6 (3)	58.6 (3)	58.6 (3)
N1b'1—O1b'1—C1d1	55.3 (3)	55.3 (3)	55.3 (3)
N1b''1—O1b'1—C1c1	59.8 (3)	59.8 (3)	59.8 (3)
N1b''1—O1b'1—C1d1	56.9 (3)	56.9 (3)	56.9 (3)
C1c1—O1b'1—C1d1	3.41 (14)	3.41 (14)	3.41 (14)
O23w^xvi—O1b''1—S1b'1	129.2 (3)	129.2 (3)	129.2 (3)
O23w^xvi—O1b''1—S1b''1	133.3 (3)	133.3 (3)	133.3 (3)
O23w^xvi—O1b''1—O1b'1	153.0 (3)	153.0 (3)	153.0 (3)
O23w^xvi—O1b''1—O2b'1	80.7 (4)	80.7 (4)	80.7 (4)
O23w^xvi—O1b''1—O2b''1	155.1 (3)	155.1 (3)	155.1 (3)
O23w^xvi—O1b''1—N1b'1	118.3 (3)	118.3 (3)	118.3 (3)
O23w^xvi—O1b''1—N1b''1	122.0 (2)	122.0 (2)	122.0 (2)
O23w^xvi—O1b''1—C7b'1	102.3 (2)	102.3 (2)	102.3 (2)
O23w^xvi—O1b''1—Na2'1	102.60 (17)	102.60 (17)	102.60 (17)
O23w^xvi—O1b''1—C1c1	98.2 (2)	98.2 (2)	98.2 (2)
O23w^xvi—O1b''1—C1d1	98.0 (2)	98.0 (2)	98.0 (2)
S1b'1—O1b''1—S1b''1	18.18 (13)	18.18 (13)	18.18 (13)
S1b'1—O1b''1—O1b'1	29.1 (3)	29.1 (3)	29.1 (3)
S1b'1—O1b''1—O2b'1	75.2 (4)	75.2 (4)	75.2 (4)
S1b'1—O1b''1—O2b''1	28.9 (3)	28.9 (3)	28.9 (3)
S1b'1—O1b''1—N1b'1	59.5 (3)	59.5 (3)	59.5 (3)
S1b'1—O1b''1—N1b''1	54.9 (2)	54.9 (2)	54.9 (2)
S1b'1—O1b''1—C7b'1	58.6 (2)	58.6 (2)	58.6 (2)
S1b'1—O1b''1—Na2'1	118.9 (3)	118.9 (3)	118.9 (3)
S1b'1—O1b''1—C1c1	32.1 (2)	32.1 (2)	32.1 (2)
S1b'1—O1b''1—C1d1	32.8 (2)	32.8 (2)	32.8 (2)
S1b''1—O1b''1—O1b'1	35.4 (3)	35.4 (3)	35.4 (3)
S1b''1—O1b''1—O2b'1	93.3 (4)	93.3 (4)	93.3 (4)
S1b''1—O1b''1—O2b''1	33.4 (3)	33.4 (3)	33.4 (3)
S1b''1—O1b''1—N1b'1	41.5 (2)	41.5 (2)	41.5 (2)
S1b''1—O1b''1—N1b''1	36.79 (19)	36.79 (19)	36.79 (19)
S1b''1—O1b''1—C7b'1	43.66 (19)	43.66 (19)	43.66 (19)
S1b''1—O1b''1—Na2'1	102.9 (2)	102.9 (2)	102.9 (2)
S1b''1—O1b''1—C1c1	37.3 (2)	37.3 (2)	37.3 (2)
S1b''1—O1b''1—C1d1	36.9 (2)	36.9 (2)	36.9 (2)
O1b'1—O1b''1—O2b'1	76.8 (4)	76.8 (4)	76.8 (4)
O1b'1—O1b''1—O2b''1	3.3 (3)	3.3 (3)	3.3 (3)
O1b'1—O1b''1—N1b'1	69.5 (3)	69.5 (3)	69.5 (3)
O1b'1—O1b''1—N1b''1	64.7 (3)	64.7 (3)	64.7 (3)
O1b'1—O1b''1—C7b'1	77.9 (3)	77.9 (3)	77.9 (3)
O1b'1—O1b''1—Na2'1	104.2 (3)	104.2 (3)	104.2 (3)
O1b'1—O1b''1—C1c1	61.0 (3)	61.0 (3)	61.0 (3)
O1b'1—O1b''1—C1d1	61.9 (3)	61.9 (3)	61.9 (3)
O2b'1—O1b''1—O2b''1	80.0 (4)	80.0 (4)	80.0 (4)
O2b'1—O1b''1—N1b'1	133.1 (5)	133.1 (5)	133.1 (5)
O2b'1—O1b''1—N1b''1	129.1 (5)	129.1 (5)	129.1 (5)
O2b'1—O1b''1—C7b'1	122.5 (5)	122.5 (5)	122.5 (5)
O2b'1—O1b''1—Na2'1	152.9 (5)	152.9 (5)	152.9 (5)
O2b'1—O1b''1—C1c1	73.1 (4)	73.1 (4)	73.1 (4)
O2b'1—O1b''1—C1d1	75.1 (4)	75.1 (4)	75.1 (4)
O2b''1—O1b''1—N1b'1	66.4 (3)	66.4 (3)	66.4 (3)
O2b''1—O1b''1—N1b''1	61.6 (3)	61.6 (3)	61.6 (3)
O2b''1—O1b''1—C7b'1	75.4 (3)	75.4 (3)	75.4 (3)
O2b''1—O1b''1—Na2'1	101.7 (3)	101.7 (3)	101.7 (3)
O2b''1—O1b''1—C1c1	61.0 (3)	61.0 (3)	61.0 (3)
O2b''1—O1b''1—C1d1	61.7 (3)	61.7 (3)	61.7 (3)
N1b'1—O1b''1—N1b''1	4.9 (2)	4.9 (2)	4.9 (2)
N1b'1—O1b''1—C7b'1	20.0 (2)	20.0 (2)	20.0 (2)
N1b'1—O1b''1—Na2'1	69.3 (2)	69.3 (2)	69.3 (2)
N1b'1—O1b''1—C1c1	62.5 (2)	62.5 (2)	62.5 (2)
N1b'1—O1b''1—C1d1	60.7 (2)	60.7 (2)	60.7 (2)
N1b''1—O1b''1—C7b'1	21.5 (2)	21.5 (2)	21.5 (2)
N1b''1—O1b''1—Na2'1	72.24 (18)	72.24 (18)	72.24 (18)
N1b''1—O1b''1—C1c1	59.8 (2)	59.8 (2)	59.8 (2)
N1b''1—O1b''1—C1d1	58.1 (2)	58.1 (2)	58.1 (2)
C7b'1—O1b''1—Na2'1	83.50 (18)	83.50 (18)	83.50 (18)
C7b'1—O1b''1—C1c1	49.47 (17)	49.47 (17)	49.47 (17)
C7b'1—O1b''1—C1d1	47.40 (17)	47.40 (17)	47.40 (17)
Na2'1—O1b''1—C1c1	131.71 (19)	131.71 (19)	131.71 (19)
Na2'1—O1b''1—C1d1	129.9 (2)	129.9 (2)	129.9 (2)
C1c1—O1b''1—C1d1	2.15 (13)	2.15 (13)	2.15 (13)
O28w''^xvii—O2b1—Na6^xvii	57.5 (2)	57.5 (2)	57.5 (2)
O28w''^xvii—O2b1—S1b1	141.6 (3)	141.6 (3)	141.6 (3)
O28w''^xvii—O2b1—O1b1	108.2 (3)	108.2 (3)	108.2 (3)
O28w''^xvii—O2b1—N1b1	145.4 (3)	145.4 (3)	145.4 (3)
O28w''^xvii—O2b1—Na2'1ⁱⁱⁱ	41.6 (2)	41.6 (2)	41.6 (2)
O28w''^xvii—O2b1—C1b1	149.2 (3)	149.2 (3)	149.2 (3)
O23w^xvi—O2b1—Na6^xvii	40.44 (12)	40.44 (12)	40.44 (12)
O23w^xvi—O2b1—Na14^xvii	99.99 (14)	99.99 (14)	99.99 (14)
O23w^xvi—O2b1—S1b1	123.7 (2)	119.3 (2)	128.1 (2)
O23w^xvi—O2b1—O1b1	147.67 (19)	145.2 (2)	150.16 (18)
O23w^xvi—O2b1—N1b1	90.28 (16)	89.05 (16)	91.50 (16)
O23w^xvi—O2b1—Na2'1ⁱⁱⁱ	131.49 (17)	131.49 (17)	131.49 (17)
O23w^xvi—O2b1—C1b1	113.10 (17)	102.48 (17)	123.71 (17)
Na6^xvii—O2b1—Na16^xvi	83.11 (13)	83.11 (13)	83.11 (13)
Na6^xvii—O2b1—H1c3a^xvi	75.34	64.87	85.81
Na6^xvii—O2b1—S1b1	152.0 (2)	144.4 (2)	159.7 (3)
Na6^xvii—O2b1—O1b1	138.5 (2)	112.52 (16)	164.4 (2)
Na6^xvii—O2b1—N1b1	142.6 (2)	126.2 (2)	159.1 (2)
Na6^xvii—O2b1—Na2'1ⁱⁱⁱ	97.11 (16)	97.11 (16)	97.11 (16)
Na6^xvii—O2b1—C1b1	135.6 (2)	132.3 (2)	138.95 (18)
Na16^xvi—O2b1—H1c3a^xvi	73.61	73.61	73.61
Na16^xvi—O2b1—S1b1	130.39 (19)	130.39 (19)	130.39 (19)
Na16^xvi—O2b1—O1b1	149.19 (19)	149.19 (19)	149.19 (19)
Na16^xvi—O2b1—N1b1	94.17 (14)	94.17 (14)	94.17 (14)
Na16^xvi—O2b1—C1b1	122.22 (15)	122.22 (15)	122.22 (15)
Na14^xvii—O2b1—S1b1	130.7 (2)	130.7 (2)	130.7 (2)
Na14^xvii—O2b1—O1b1	101.09 (15)	101.09 (15)	101.09 (15)
Na14^xvii—O2b1—N1b1	160.36 (19)	160.36 (19)	160.36 (19)
Na14^xvii—O2b1—C1b1	123.92 (16)	123.92 (16)	123.92 (16)
H1c3a^xvi—O2b1—S1b1	104.83	100.87	112.56
H1c3a^xvi—O2b1—O1b1	131.41	130.63	132.06
H1c3a^xvi—O2b1—N1b1	97.73	87.43	113.45
H1c3a^xvi—O2b1—Na2'1ⁱⁱⁱ	155.03	155.03	155.03
H1c3a^xvi—O2b1—C1b1	70.28	67.67	73.49
S1b1—O2b1—O1b1	33.04 (13)	32.66 (13)	33.54 (15)
S1b1—O2b1—N1b1	36.63 (14)	36.18 (15)	36.90 (14)
S1b1—O2b1—Na2'1ⁱⁱⁱ	100.5 (2)	100.5 (2)	100.5 (2)
S1b1—O2b1—C1b1	38.88 (15)	38.49 (16)	39.30 (15)
O1b1—O2b1—N1b1	61.43 (15)	61.12 (17)	61.66 (15)
O1b1—O2b1—Na2'1ⁱⁱⁱ	67.63 (15)	67.63 (15)	67.63 (15)
O1b1—O2b1—C1b1	63.18 (17)	63.00 (18)	63.40 (16)
N1b1—O2b1—Na2'1ⁱⁱⁱ	112.61 (19)	112.61 (19)	112.61 (19)
N1b1—O2b1—C1b1	59.08 (15)	58.98 (15)	59.27 (16)
Na2'1ⁱⁱⁱ—O2b1—C1b1	126.00 (19)	126.00 (19)	126.00 (19)
O23w^xvi—O2b'1—S1b'1	124.3 (2)	124.3 (2)	124.3 (2)
O23w^xvi

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research papers\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate

1. Introduction

2. Experimental

2.1. Materials

2.2. X-ray diffraction data collection

2.3. Data integration

2.4. Structural analysis

2.5. The superspace approach

3. Results and discussion

3.1. Structural characterization of Na(sac)(15/8)H2O phases

3.2. On the microscopic origin of phase transitions in crystalline Na(sac)(15/8)H2O

4. Conclusions

Supporting information

research papers

3.1. Structural characterization of Na(sac)(15/8)H₂O phases

3.2. On the microscopic origin of phase transitions in crystalline Na(sac)(15/8)H₂O