Observation of a re-entrant phase transition in the molecular complex tris(μ2-3,5-diiso­propyl-1,2,4-triazolato-κ2N1:N2)trigold(I) under high pressure

Woodall, C.H.; Christensen, J.; Skelton, J.M.; Hatcher, L.E.; Parlett, A.; Raithby, P.R.; Walsh, A.; Parker, S.C.; Beavers, C.M.; Teat, S.J.; Intissar, M.; Reber, C.; Allan, D.R.

doi:10.1107/S2052252516013129

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IUCrJ

Volume 3| Part 5| September 2016| Pages 367-376

ISSN: 2052-2525

doi:10.1107/S2052252516013129

CHEMISTRY | CRYSTENG

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Observation of a re-entrant phase transition in the molecular complex tris(μ₂-3,5-diisopropyl-1,2,4-triazolato-κ²N¹:N²)trigold(I) under high pressure

^aDepartment of Chemistry, University of Bath, Bath BA2 7AY, UK, ^bResearch Complex at Harwell, Rutherford Appleton Laboratory, Harwell Oxford, Didcot, Oxfordshire, OX11 0FA, UK, ^cStation 11.3.1, Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA, ^dDépartement de Chimie, Université de Montréal, Montréal, Québec, H3C 3J7, Canada, and ^eStation I19, Diamond Light Source, Didcot, Oxfordshire, OX11 0QX, UK
^*Correspondence e-mail: p.r.raithby@bath.ac.uk

Edited by M. Eddaoudi, King Abdullah University, Saudi Arabia (Received 3 May 2016; accepted 15 August 2016; online 18 August 2016)

We report a molecular crystal that exhibits four successive phase transitions under hydrostatic pressure, driven by aurophilic interactions, with the ground-state structure re-emerging at high pressure. The effect of pressure on two polytypes of tris(μ₂-3,5-diisopropyl-1,2,4-triazolato-κ²N¹:N²)trigold(I) (denoted Form-I and Form-II) has been analysed using luminescence spectroscopy, single-crystal X-ray diffraction and first-principles computation. A unique phase behaviour was observed in Form-I, with a complex sequence of phase transitions between 1 and 3.5 GPa. The ambient C2/c mother cell transforms to a P2₁/n phase above 1 GPa, followed by a P2₁/a phase above 2 GPa and a large-volume C2/c supercell at 2.70 GPa, with the previously observed P2₁/n phase then reappearing at higher pressure. The observation of crystallographically identical low- and high-pressure P2₁/n phases makes this a rare example of a re-entrant phase transformation. The phase behaviour has been characterized using detailed crystallographic theory and modelling, and rationalized in terms of molecular structural distortions. The dramatic changes in conformation are correlated with shifts of the luminescence maxima, from a band maximum at 14040 cm⁻¹ at 2.40 GPa, decreasing steeply to 13550 cm⁻¹ at 3 GPa. A similar study of Form-II displays more conventional crystallographic behaviour, indicating that the complex behaviour observed in Form-I is likely to be a direct consequence of the differences in crystal packing between the two polytypes.

Keywords: re-entrant phase transitions; high-pressure crystallography; gold(I); luminescence spectroscopy; DFT calculations.

CCDC references: 1405869; 1405870; 1405871; 1405872; 1405873; 1405874; 1405875; 1405876; 1405877; 1405878; 1405879; 1405880; 1405881; 1405882; 1405883; 1405884; 1405868

1. Introduction

Gold(I) trimers are an intriguing class of compounds, attracting attention due to their unique photophysical properties (Yam & Cheng, 2007 , 2008 ), including solvochromism (Fung et al., 1998 ; Vickery et al., 1997 ) and thermochromism (Yang et al., 2006 ). These properties are typically associated with the presence of intermolecular aurophilic interactions in the solid state, which leads to aggregation into more complex and unusual supramolecular geometries (White-Morris et al., 2005 ; Burini et al., 2003 ; Schmidbaur & Schier, 2012 ). These interactions are easily perturbed through changes in environmental conditions, such as temperature or exposure to solvent.

Hydrostatic pressure is an environmental variable that has not been utilized extensively to investigate the physical and electronic properties of gold(I) trimers. It has been demonstrated that high hydrostatic pressure can be an effective tool for altering molecular geometries and hence the tuning of molecular properties in a variety of molecular materials, including energetic materials (Fabbiani & Pulham, 2006 ; Millar et al., 2010 ), molecular magnets (Parois et al., 2010 ; Prescimone, Milios, Moggach, Warren, Lennie, Sanchez-Benitez et al., 2008 ; Prescimone, Sanchez-Benitez et al., 2009 ; Prescimone, Milios et al., 2009 ; Prescimone, Milios, Moggach, Warren, Lennie, Sanchez-Benitez et al., 2008 ; Tancharakorn et al., 2006 ), spin crossover systems (Shepherd et al., 2011 , 2012 ) and metal–organic frameworks (Moggach et al., 2009 ; Fairen-Jimenez et al., 2011 ), as well as a limited number of gold systems (Paliwoda et al., 2014 ; Roberts et al., 2014 ; Baril-Robert et al., 2012 ; Cairns et al., 2013 ). In addition to its effect on a range of properties, hydrostatic pressure is a unique tool for inducing unexpectedly complex phase behaviour in relatively simple materials, such as elemental metals (Nelmes et al., 1999 ; Loa et al., 2012 ; McMahon & Nelmes, 2006 ), one of the more spectacular examples being the commensurate host–guest structure of Ba at 19 GPa reported by Loa et al. (2012). The observation of such complex phase behaviour has been attributed to the fact that high-pressure forces electron density to order in less conventional ways to accommodate the pressure-induced reduction in volume, and hence minimize the impact of the pV contribution to the enthalpy of the system. A limited number of other elemental metals (Porsch & Holzapfel, 1993 ), as well as peroskites and pure inorganics (Kabbour et al., 2012 ; Downie et al., 2013 ; Brinkmann et al., 2004 ), have been show to display pressure-induced re-entrant phase behaviour, defined by Dove as a transition where there is a sequence of two phase transitions, with the first and third phases having the same symmetry and effectively identical structures (Dove, 2011 ). In molecular solids, such transitions are exceptionally rare, with only two well-known purely structural examples, namely rochelle salt and malonitrile (Levitskii et al., 2010 ; Beevers & Hughes, 1941 ; Suzuki & Shiozaki, 1996 ; David et al., 2013 ; Dove & Rae, 1983 ; Wasiutynski et al., 1987 ; Dove, 2011). There are also a few examples of spin crossover materials that have been identified to have re-entrant phases, driven by the electronic transitions from a high-spin structure to a low-spin structure via an intermediate phase (Chernyshov et al., 2003 ). In all these cases, the re-entrant transition occurs with variation in temperature rather than pressure.

Recent reports have highlighted the changes in physical and luminescence properties of a series of gold(I) complexes where noncovalent aurophilic interactions play a key role (Tiekink, 2014 ; Woodall et al., 2014 ). In this paper, we report a comprehensive investigation of the properties of tris(μ₂-3,5-diisopropyl-1,2,4-triazolato-κ²N¹:N²)trigold(I) under hydrostatic pressures ranging from ambient to 3.31 GPa. The thermochromic behaviour of tris(μ₂-3,5-diisopropyl-1,2,4-triazolato-κ²N¹:N²)trigold(I) has been established previously, being reported by Yang et al. (2006) to display a shift in emission wavelength upon cooling from ∼725 nm at 280 K to 755 nm at 90 K (λ_ex = 280 nm). The shift in emission is attributed to a reduction in an intermolecular aurophilic interaction length from 3.42 Å at room temperature to 3.19 Å at 90 K. Time-resolved photocrystallographic studies of the copper analogue have highlighted similar structural distortions in the excited state, confirming the link between the temperature-induced structural distortion and the change in the emission spectrum (Vorontsov et al., 2005 ). The initial aim of the study was to compare the effect of pressure and temperature on the structure and luminescence of the complex, building on the work by various groups relating pressure-induced structural changes with dramatic shifts in the luminescence emissions in other gold(I) complexes (Paliwoda et al., 2014; Roberts et al., 2014; Baril-Robert et al., 2012). However, upon initial experiment, the complex was discovered to display an unusual form of polytypism, that is, a near isomorphic crystal structure with differences only in layer stacking (Fig. 1), and one form of this exhibited unique re-entrant phase behaviour going through four pressure-induced single-crystal-to-single-crystal phase transitions over the pressure range from ambient to 3.5 GPa. This unique behaviour can be attributed to features within the crystal structures, and these findings have been corroborated by detailed computational and spectroscopic studies.

Figure 1
(a) The X-ray structure of tris(μ₂-3,5-diisopropyl-1,2,4-triazolato-κ²N¹:N²)trigold(I) in the literature-reported phase (Form-I), with ellipsoids drawn at the 30% probability level and H atoms omitted for clarity. The inset illustrates the aggregation of the complexes in the solid state to form a staggered prismatic hexamer via aurophilic interactions. (b) The packing and aurophilic interactions in the crystal structure of Form-I (left) and Form-II (right); all atoms except gold have been omitted for clarity.

2. Experimental

2.1. Synthesis

All reagents were used as received from commercial suppliers. Tris(μ₂-3,5-diisopropyl-1,2,4-triazolato-κ²N¹:N²)trigold(I) was synthesized following the literature procedure of Yang et al. (2006). Crystals suitable for X-ray diffraction were grown via tetrahydrofuran (THF)/ether vapour diffusion or by slow evaporation of THF or dichloromethane. Crystals of Form-I and Form-II were distinguished through visual inspection and single-crystal X-ray diffraction.

2.2. High-pressure crystallography

High-pressure single-crystal X-ray diffraction experiments were performed on a three-circle Bruker APEXII CCD diffractometer at station 11.3.1 of the Advanced Light Source, Lawrence Berkeley National Labs, USA, or at beamline I19 at the Diamond Light Source, Didcot, UK, using a Rigaku Saturn CCD diffractometer. A Merrill–Bassett diamond anvil cell (DAC) was used for the high-pressure measurements using Boehler–Almax diamonds with 600 µm culets. Laser-cut tungsten or steel (200 µm thickness) was used as the gasket material. Gasket holes were drilled using an Oxford Lasers laser mill to 200 µm diameter. Loading of the cell was performed for all samples using a 4:1 methanol/ethanol mix as a hydrostatic medium and ruby powder as the pressure calibrant. Pressure calibration was performed via the ruby-fluorescence method (Piermarini et al., 1975 ). High-pressure data was integrated using the APEX2 (Bruker, 2005 ) software suite. Shielding of the diffraction pattern by the DAC was dealt with by the generation of dynamic masks using an external program (Dawson et al., 2004 ). Each pressure point was collected in multiple cell orientations to increase data completeness and merged in XPREP (Bruker, 2005). A multi-scan absorption correction was performed using SADABS (Bruker, 2005). Data was refined against a previously determined room-temperature structure by full-matrix least-squares on F² using SHELXL97 (Sheldrick, 2008 ). All C—C and C—N bond lengths in the structure were restrained to the values of the room-temperature structure under the assumption that such interactions are relatively resilient to compression. Metal–metal, metal–C and metal–N interactions were refined freely.

2.3. Luminescence measurements

Luminescence spectra were measured with a Renishaw Invia Raman-imaging microscope equipped with a Peltier-cooled CCD camera. Excitation sources for the luminescence experiments were a 488 nm argon-ion laser and a 514 nm diode laser. The microscope was used to focus light onto a sample spot of approximately 1 µm in diameter and to collect the scattered light. Pressure-dependent measurements on solid samples in Nujol were made with a DAC (High-Pressure Diamond Optics). The ruby R1 line method (Piermarini et al., 1975) was used to calibrate the hydrostatic pressure inside the gasketed cell. All pressure-induced phenomena reported in this work are reversible upon gradual release of external pressure.

2.4. Computational studies

Periodic first-principles calculations were carried out on the ambient C2/c and high-pressure P2₁/n and P2₁/a phases using the Kohn–Sham density-functional theory scheme (Kohn & Sham, 1965 ), as implemented in the Vienna Ab Initio Simulation Package (VASP) code (Kresse & Hafner, 1993 ). The PBEsol exchange-correlation functional (Constantin et al., 2008 ) was used with a 500 eV kinetic energy cut-off for the plane–wave basis, and core electrons were treated using scalar-relativistic projector augmented-wave (PAW) pseudopotentials (Blöchl, 1994 ; Kresse & Joubert, 1999 ). In all three crystallographic cells, the Brillouin zone was sampled at the Γ point.

3. Results and discussion

3.1. High-pressure crystallographic studies

Tris(μ₂-3,5-diisopropyl-1,2,4-triazolato-κ²N¹:N²)trigold(I) was obtained via the synthetic procedure reported by Yang et al. (2006) and recrystallization of the material yielded crystals of the monoclinic C2/c phase reported by Yang et al. (2006) suitable for high-pressure single-crystal diffraction experiments and high-pressure luminescence studies. Crystals of a previously unreported polytype were also obtained (Fig. 1).

The new polytype crystallizes in a monoclinic C2/c cell (Form-II), with the most significant difference between the two cells being the larger β angle of 121.1° in Form-II compared to the 97.3° angle in Form-I. In both forms, it can be seen that the complex crystallizes as an aurophilically bound staggered prismatic hexamer (Fig. 1), forming a layered structure, stacking along the crystallographic c axis to make up Form-I. Structurally, the larger offset of the hexamers of one layer relative to the layer below results in a larger β angle in Form-II and a marginally smaller unit-cell volume under ambient conditions (∼61 Å³).

High-pressure single-crystal X-ray diffraction experiments were carried out on both Form-I and Form-II, with compression of Form-I performed from ambient to 3.30 GPa and of Form-II from ambient to 2.88 GPa, in order to compare the high-pressure structural behaviour of the two polytypes. Form-I displays some remarkable phase behaviour, remaining in the ambient-pressure C2/c phase up to ∼1 GPa, where the appearance of black lines across the [001] face of the crystal were observed; these lines correspond to the cleavage planes in the crystal (see Fig. S1 in the Supporting information). Release of the pressure from ∼1 GPa to ambient resulted in the disappearance of these lines, but an increase in pressure above 1 GPa typically resulted in permanent deformation along the lines and a loss of coherent diffraction (Supporting information). On occasion, a crystal of Form-I would survive the transition to pressures above 1 GPa, remaining a coherent single crystal and displaying complex phase behaviour. Visual inspection to identify crystals with minimal defects was required to select the crystals on which to carry out high-pressure studies.

Above 1 GPa a transition to a new phase was observed (denoted P 2) and was apparent in the [010] planes of the diffraction pattern. The appearance of a series of Bragg peaks breaks the h + l = 2n observation conditions for the C-centred cell, indicating a transformation to a new P2₁/n cell (P 2) (Fig. 2).

Figure 2
(a) Sections of the h0l plane of the diffraction patterns of the five observed phases of Form-I. The 12,0,0 reflection of the original C2/c mother cell occupies the top left corner. (b) Schematic phase diagram of Form-I as a function of pressure. The filled blocks represent experimentally recorded data, while the dashed lines indicate the intermediate co-existence of the two phases.

The P2₁/n phase is observed up to 2.03 GPa before a second phase transition is observed, again seen clearly in the hl planes of the diffraction pattern with the appearance of a second set of new Bragg peaks, this time at the position of $[1 \over 2]$ h, $[1 \over 2]$ l of the mother cell, indicating a transition to a large P2₁/a cell (demoted P 3), with double the unit-cell volume of the lower P2₁/n phase (Fig. 3). Form-I remains in the P2₁/a cell before transforming again between 2.43 and 2.70 GPa to a new larger C2/c cell (denoted P 4). Complete loss of the Bragg peaks associated with the previous P2₁/n and P2₁/a cells occurs and the pattern is replaced with intense reflections at ± $[2 \over 3]$ h, ± $[2 \over 3]$ l (Fig. 3), indicating the formation of a new larger cell.

Figure 3
(a) Space-group diagrams displaying the symmetry of the mother C2/c (P 1) (top left), daughter P2₁/n (P 2) (bottom left) and P2₁/a (P 3) (right) phases of Form-I. The parts in light blue indicate symmetry elements that are no longer present in the new phases. (b) Overlay of the molecular skeleton of the complexes in the C2/c (P 1) (blue) and P2₁/n (P 2) (red) cells, illustrating the molecular distortion which occurs during the phase change (inset). (c) Overlay of the molecular skeleton of the complexes in the P2₁/n (1.69 GPa, blue) and P2₁/a (2.18 GPa, red) phases to illustrate the molecular distortion which occurs during the phase change. Note the significant movement of the C31 atom through an angle of 129° between the P2₁/n and P2₁/a phases (inset).

Finally, above 2.70 GPa, a fourth transition is observed to a P2₁/n cell (denoted P 5). Visual inspection and indexing of the diffraction pattern confirms that the new phase is isostructural with the P2₁/n phase observed at lower pressures, albeit a compressed form.

The re-entrant P2₁/n phase may be identified clearly by the complete loss of the peaks associated with the large C2/c cell and the reappearance of the peaks at $[1 \over 2]$ h, $[1 \over 2]$ l associated with the primitive cells observed at lower pressures.

In order to understand the observed transitions and the reappearance of the re-entrant phase, analysis of the symmetry of the four phases and their relation to one another was performed. Structural refinement was also performed in order to understand the transitions in terms of the unit-cell contents and changes in molecular geometries. The transformation from the ambient C2/c (P 1) to P2₁/n (P 2) phases can be easily rationalized as a loss of half the symmetry of the original C2/c mother cell (Fig. 3). The change in symmetry correlates to dramatic structural distortions within the unit cell, with a change in torsion angle in one of the isopropyl groups by 98° (Fig. 3). The trend for loss of crystallographic symmetry continues with the transformation to the high-pressure P2₁/a phase (P 4). The unit cell doubles in volume compared to the lower-pressure C2/c (P 1) and P2₁/n (P 3) phases, once again correlating to significant structural distortions within the unit cell. In particular, the isopropyl groups undergo significant re-arrangement, with one isopropyl group rotating by 129.24° between the P2₁/n and P2₁/a phases (Fig. 3).

The transformation to the large C2/c cell (P 4) is harder to rationalize in terms of changes in crystallographic symmetry and distortions of molecular geometry, as the changes within the cell are more complex than those observed in the transitions between the other cells. Analysis of the symmetry involved shows that the daughter C2/c phase (P 4) is best described as a 3 × 3 supercell based on the ambient C2/c mother cell (P 1) with specific symmetry elements lost (Fig. 4). The appearance of the C2/c supercell breaks the previously observed trend of a progressive halving of unit-cell symmetry on transitioning between the C2/c, P2₁/n and P2₁/a cells (Fig. 2).

Figure 4
A space-group diagram displaying the symmetry of the high-pressure daughter C2/c phase (P 4) of Form-I. The part of the diagram corresponding to the original C2/c cell (P 1) is overlaid in light blue.

The transition to the large C2/c phase (P 4) is associated with a large structural distortion of some of the aurophilic interactions in the structure (0.25 and 0.27 Å for the Au1⋯Au2B and Au1D⋯Au2C distances, respectively), similar in size to that observed at low temperature by Yang et al. (2006), and is associated with a blue shift in the emission spectrum upon cooling.

In our high-pressure study, the low-pressure phases display a similar shortening of the Au⋯Au distances under compression; however, in the high-pressure C2/c phase, the distortion becomes asymmetric, with some interactions getting longer and others shorter (Table 1). The observed trends in the Au⋯Au distances can be corroborated independently with luminescence-band maxima, as was established in the study by Yang et al. (2006). One of the Au⋯Au distances in Form-I decreases by 0.24 Å (Au1⋯Au2B and Au1D⋯Au2C) between 2.18 and 2.7 GPa. The emission maximum decreases correspondingly by 450 cm⁻¹ at 1800 cm⁻¹/GPa, smaller by almost an order of magnitude than for bis(diethyldithiocarbamato)gold(I). The difference is due to the initially longer Au⋯Au distances in Form-I compared to related complexes.

Table 1
Aurophillic interaction lengths of Form-I

		Distance (Å)
GPa	Phase	Inter-trimer (Molecule 1)			Inter-trimer (Molecule 2)
Pressure		Au1—Au2B	Au1B—Au2	Au3—Au3B	Au1C—Au2D	Au1D—Au2C	Au3C—Au3D
0.00	C2/c	3.4070 (5)	3.4070 (5)	3.4604 (4)	–	–	–
0.21	C2/c	3.3653 (11)	3.3653 (11)	3.4287 (14)	–	–	–
0.41	C2/c	3.3028 (13)	3.3028 (13)	3.3851 (15)	–	–	–
0.66	C2/c	3.2599 (12)	3.2599 (12)	3.3909 (15)	–	–	–
0.97	C2/c	3.2309 (110)	3.2309 (10)	3.3784 (12)	–	–	–
1.69	P2₁/n	3.2105 (12)	3.1192 (12)	3.3573 (13)	–	–	–
2.18	P2₁/a	3.2990 (30)	3.063 (30)	3.3490 (30)	3.1600 (30)	3.3320 (30)	3.3320 (30)
2.70	C2/c	3.0592 (15)	3.0592 (15)	3.2440 (10)	3.2525 (11)	3.0531 (10)	3.3501 (12)
3.31	P2₁/n	3.1526 (16)	3.0273 (15)	3.2866 (19)	–	–	–

The luminescence spectra of Form-I under ambient conditions display a single band with a maximum at 13860 cm⁻¹ and a full-width half-maximum height of 900 cm⁻¹, similar in energy to Au(CN)₂, but significantly narrower, by at least a factor of two. Peak widths of comparable size have been reported for dithiocarbamate compounds, with Au⋯Au Au⋯Au antibonding HOMO (highest occupied molecular orbital) and bonding LUMO (lowest unoccupied molecular orbital) levels, with the low-frequency Au–Au modes, leading to a relatively narrow band (Baril-Robert et al., 2012). For Au(CN)₂⁻, decreasing distances in intermolecular aurophilic interactions have been shown to cause shifts to lower energy on the order of several thousand cm⁻¹/GPa if the ambient-pressure distances are on the order of 3.0 to 3.4 Å.

In Form-I, the Au⋯Au distances are on the order of 3.3–3.4 Å at pressures below 1 GPa and the pressure-induced decrease of distance does not appear to influence the luminescence band maxima, leading to the constant values in this pressure range (Fig. 5). The trend changes dramatically at pressures above 2.2 GPa, with a strong decrease of the luminescence band maximum or red shift by −630±100 cm⁻¹/GPa. The value is of the same order of magnitude as the shift of −1200 cm⁻¹/GPa reported for bis(diethyldithiocarbamato)gold(I) (Baril-Robert et al., 2012). This comparison is interesting, as the structure of this system has been reported at high pressure, with a decrease of the Au⋯Au distance by −0.1 Å/GPa (Paliwoda et al., 2014), leading to a variation of 12000 cm⁻¹/Å.

Figure 5
(Left) Luminescence spectra of Form-I at hydrostatic pressures in the range 0.25–4.10 GPa (λ_ex = 488 nm). (Right) The corresponding position of the peak emission energy, E_max, as a function of pressure.

The reappearance of the P2₁/n phase at 3.32 GPa makes the high-pressure behaviour of Form-I a rare example of a re-entrant phase transition. This can be confirmed through examination of the diffraction pattern and through direct comparison of the refined structures, which both reveal the high-pressure P2₁/n phase to be compressed but structurally identical to the low-pressure phase. There are a number of features that make this example unique in the literature, viz. that there are two intermediary phases observed and that pressure, rather than temperature, is the driving force.

3.2. Computational analysis

To complement the high-pressure crystallographic and spectroscopic studies on Form-I, the effect of hydrostatic pressure on the ambient C2/c and high-pressure P2₁/n and P2₁/a phases was modelled using density-functional theory (DFT). Unfortunately, due to the size of its unit cell, we were not able to model the larger high-pressure C2/c phase.

Taking the unit cells obtained from the refinement of the ambient and high-pressure diffraction patterns as a starting point, the cell shape, volume and internal positions were optimized to a tolerance of 10⁻³ eV under applied hydrostatic pressures from 0.0 to 4.2 GPa in steps of 0.2 and 0.4 GPa for the C2/c and P2₁/n, and P2₁/a phases, respectively. We note that this tolerance is approximately an order of magnitude tighter than the calculated enthalpy differences between the phases. Fig. 6 shows the calculated enthalpies, H = U_L + pV, where U_L is the lattice internal energy, of the three phases as a function of pressure, relative to the enthalpy of the ambient C2/c phase at zero pressure. Application of pressure leads to a substantial increase in energy, with the enthalpies at 4.2 GPa being approximately 1700 kJ mol⁻¹ per trimer higher than at zero applied pressure. A separate plot of the pV term shows that this, rather than differences in the (lattice) internal energy, U_L, is the main contributor to the increase in enthalpy. However, whereas the absolute energies vary significantly, the per-trimer energy differences between the three forms (inset plots) are much smaller, on the order of a few tens of kJ mol⁻¹. These calculations suggest the low-pressure C2/c phase to be the most stable at ambient pressure, while a small applied hydrostatic pressure is sufficient to favour both the high-pressure P2₁/n and P2₁/a phases. This is largely due to the fact that the P2₁/n and P2₁/a phases both have a higher predicted density than the C2/c phase (Fig. 7), leading to a smaller pV contribution to the high-pressure enthalpy (Fig. 6). The calculated enthalpies predict that the two high-pressure phases are energetically close, but do not display the crossing expected to occur at around 2 GPa. Moreover, the calculations also predict that the C2/c and P2₁/n phases should be in equilibrium at around 0.2 GPa, which is considerably lower than the pressure of 1 GPa at which the phase transition is observed by diffraction.

Figure 6
Calculated enthalpies, H = U_L + pV, of the C2/c, P2₁/n and P2₁/a phases as a function of applied hydrostatic pressure, p_ext, from 0 to 4.2 GPa. The values are shown relative to the enthalpy of the ambient C2/c phase at zero applied pressure. Part (a) shows H, while part (b) shows the contribution of the pV term on the same scale. In both plots, the inset figures show the differences in H/pV between the high-pressure phases and the C2/c phase as a function of pressure, over the same pressure range as the parent plot.

Figure 7
(a) Optimized cell volume and percentage changes in lattice parameters of (b)/(e) the C2/c, (c)/(f) the P2₁/n and (d)/(g) the P2₁/a phases as a function of applied hydrostatic pressure, p_ext, from 0 to 4.2 GPa.

One possible origin for this discrepancy is that the energetics are sensitive to weak intramolecular interactions (e.g. van der Waals forces), the subtleties of which are not accurately captured by the PBEsol functional.

To probe the changes in geometry that occur to the three phases under compression, we compared the optimized cell volume and lattice parameters as a function of pressure (Fig. 7). According to these calculations, the ambient-pressure C2/c phase consistently has the largest volume per trimer over the range of pressures explored – although the difference narrows at higher pressures – whereas the P2₁/n and P2₁/a phases have similar densities, both being higher than that of the C2/c phase. As noted above, this appears to be the main origin of the P2₁/n and P2₁/a phases becoming energetically favoured under applied pressure.

Interestingly, all three phases display a differential compression of the three crystallographic axes under pressure, with the c axis shrinking more than the a and b axes in the C2/c and P2₁/n phases, and the a and c axes compressing more the than the b axis in the P2₁/a phase. Structurally, this corresponds to a reduction in the spacing between the layers of hexameric units, indicating that the steric interaction between layers is weaker (i.e. less unfavourable) than that between the molecular units within a layer. This observation explains the large structural distortions to the isopropyl groups under pressure (Fig. 3), since the methyl groups can project into the interlayer space, and would thus need to rearrange as this was compressed. As with the axis lengths, the cell angles likewise exhibit differential changes under pressure, which are again consistent with a compression of the spacing between layers.

Finally, to confirm whether the experimentally observed shift in luminescence is due to changes in the HOMO–LUMO gap with pressure, we extracted the difference between the highest-occupied and lowest-unoccupied Kohn–Sham bands in our optimized structures (Fig. 8). This analysis suggests that the bandgap of all three phases would decrease significantly under pressure; this is the reverse trend to what would be anticipated from a simple covalent-bonding picture, in which as atoms approach more closely the increased orbital overlap should lead to a larger separation between bonding and antibonding states. It is thus reasonable to infer that the change in the energy gap is dictated more by changes in conformation than by simple compression of interatomic distances. Interestingly, as a qualitative trend, the P2₁/a phase consistently has a smaller gap than the (ambient) C2/c and P2₁/n phases, which is consistent with a red shift in the luminescence. This suggests that the transition to the P2₁/a phase, as well as presumably the transition to the large C2/c phase at higher pressures, may be responsible for the red shift in the luminescence evident in Fig. 8.

Figure 8
Energy gap between the highest-occupied and lowest-unoccupied Kohn–Sham bands in the C2/c, P2₁/n and P2₁/a phases as a function of applied hydrostatic pressure, p_ext, from 0 to 4.2 GPa.

We note that PBEsol is not expected to give accurate energy gaps and, indeed, that the electronic gap in the ground state is unlikely to correspond to the maximum in the emission spectra (Skelton et al., 2015 ). This is due to the effects of electronic and/or ionic relaxation in the excited state, neither of which are represented in the calculation of the LUMO levels in a standard DFT calculation, plus the possibility of many-body effects which are likewise not well described by standard generalized-gradient approximation (GGA) DFT functionals. However, as with the lattice dynamics, the higher levels of theory needed to accurately describe these effects would be prohibitively expensive for the large unit cells being modelled in the present work.

Despite these caveats, the calculations do illustrate both that the HOMO–LUMO gap is sensitive to pressure and that the significant changes in geometry which occur through the phase transition may account for the correspondingly dramatic changes in the emission profile.

3.3. Comparative structural studies of Form-II

Our discovery of the Form-II polytype provides the opportunity to investigate whether the complex crystallographic behaviour of Form-I is a product of the increased steric interaction observed between isopropyl groups aggregated together through the aurophilic interactions or whether it can be understood in terms of the differences in molecular stacking arrangement, i.e. interactions between the layers of stacked trimers.

Single-crystal diffraction revealed that Form-II does not display the same complex phase behaviour as Form-I, remaining in the same C2/c phase from ambient to 2.88 GPa. However, the molecules do undergo significant structural distortion with increased pressure. In particular, the five-membered triazole rings twist out of the plane relative to the gold-based trimer to accommodate the increase in pressure (Fig. 9).

Figure 9
(a) Packing diagrams showing the molecular overlap between one layer (blue) and the layer above (orange) in Form-I (left) and Form-II (right). Shaded areas indicate those which are not near the isopropyl groups of the molecules, and thus areas where atoms are likely to have the most freedom to change position. (b) Comparison of the ambient and 2.88 GPa structures of Form-II. Note the distortion of the triazole ring and the associated isopropyl groups on the closest triazole.

The differing behaviour of the two forms under pressure, despite having near-identical molecular geometries, confirms that the dramatic changes observed in Form-I are likely due to a combination of competing processes, viz. minimizing unfavourable steric interactions between the isopropyl groups on the aurophilically bound trimers and reducing the volume per molecule to minimize enthalpy. In Form-I, the trimers stack almost directly upon one another and are, as a result, sterically congested, making it impossible to reduce the volume without worsening energetically unfavourable steric interactions with the molecules stacked above and below in the unit cell. Conversely, in Form-II, the layers of molecules have a larger offset with respect to one another. The efficient packing at room temperature, enables the structure to accommodate compression through continuous structural distortion rather than the sudden conformational changes that result in phase transitions for Form-I.

4. Conclusions

The high-pressure crystallography reported here demonstrates that molecular crystals are equally capable of displaying phase behaviour as complex as simpler elemental materials and, indeed, in the case of Form-I, a more complex phase behaviour involving four single-crystal-to-single-crystal phase transitions to form a re-entrant phase has been observed. Such behaviour is perhaps more accessible due to the lower hydrostatic pressures required. The technique of using unusual intermolecular interactions to bring sterically demanding groups into closer proximity than in typical packing arrangements in order to orchestrate complex phase behaviour is a technique that has potential and should be explored further, designing systems with predictable phase behaviour. The structural investigation of the two polytypes of tris(μ₂-3,5-diisopropyl-1,2,4-triazolato-κ²N¹:N²)trigold(I) further demonstrates the role that packing effects can have on the phase behaviour of molecular crystals, while high-pressure luminescence spectroscopy corroborates previous conclusions regarding the susceptibility of aurophilic interactions to the effects of high hydrostatic pressure.

Supporting information

CCDC references: 1405869; 1405870; 1405871; 1405872; 1405873; 1405874; 1405875; 1405876; 1405877; 1405878; 1405879; 1405880; 1405881; 1405882; 1405883; 1405884; 1405868

Crystal structure: contains datablocks 0.00GPa_296K_Au3triazole-FORM-I, 0.21GPa_Au3triazole-FORM-I, 0.41GPa_Au3triazole-FORM-I, 0.66GPaAu3triazole-FORM-I, 0.97GPa_Au3triazole-FORM-I, 1.69GPa_Au3triazole-FORM-I, 2.18GPa_Au3triazole-FORM-I, 2.70GPa_Au3triazole-FORM-I, 3.31GPaAu3triazole-FORM-I, 0.00GPa_296K_Au3triazole-FORM-II, 0.63GPa_Au3triazole-FORM-II, 1.07GPa_Au3triazole-FORM-II, 1.25GPa_Au3triazole-FORM-II, 1.93GPa_Au3triazole-FORM-II, 2.26GPa_Au3triazole-FORM-II, 2.51GPa_Au3triazole-FORM-II, 2.88GPa_Au3triazolep-FORM-II. DOI: 10.1107/S2052252516013129/ed5009sup1.cif

Pictures of the crystals and the diffraction patterns under the range of pressures, crystallographic tables, etc. DOI: 10.1107/S2052252516013129/ed5009sup2.pdf

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50090.00GPa_296K_Au3triazole-FORM-Isup3.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50090.21GPa_Au3triazole-FORM-Isup4.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50090.41GPa_Au3triazole-FORM-Isup5.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50090.66GPaAu3triazole-FORM-Isup6.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50090.97GPa_Au3triazole-FORM-Isup7.hkl

Structure factors: contains datablock new1. DOI: 10.1107/S2052252516013129/ed50091.69GPa_Au3triazole-FORM-Isup8.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50092.18GPa_Au3triazole-FORM-Isup9.hkl

Structure factors: contains datablock shelxl. DOI: 10.1107/S2052252516013129/ed50093.31GPaAu3triazole-FORM-Isup10.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50090.00GPa_296K_Au3triazole-FORM-IIsup11.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50090.63GPa_Au3triazole-FORM-IIsup12.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50091.07GPa_Au3triazole-FORM-IIsup13.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50091.25GPa_Au3triazole-FORM-IIsup14.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50091.93GPa_Au3triazole-FORM-IIsup15.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50092.26GPa_Au3triazole-FORM-IIsup16.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50092.51GPa_Au3triazole-FORM-IIsup17.hkl

Structure factors: contains datablock shelxl. DOI: 10.1107/S2052252516013129/ed50092.70GPa_Au3triazole-FORM-Isup18.hkl

Structure factors: contains datablock shelx. DOI: 10.1107/S2052252516013129/ed50092.88GPa_Au3triazolep-FORM-IIsup19.hkl

Computing details top

Program(s) used to refine structure: SHELXL97 (Sheldrick, 1997) for 0.00GPa_296K_Au3triazole-FORM-II, 0.63GPa_Au3triazole-FORM-II, 1.07GPa_Au3triazole-FORM-II, 1.25GPa_Au3triazole-FORM-II, 2.26GPa_Au3triazole-FORM-II, 2.51GPa_Au3triazole-FORM-II, 2.88GPa_Au3triazolep-FORM-II.

(0.00GPa_296K_Au3triazole-FORM-I) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.203 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6701 Å
a = 25.058 (5) Å	Cell parameters from 8157 reflections
b = 14.038 (3) Å	θ = 2.8–24.3°
c = 18.102 (4) Å	µ = 11.56 mm⁻¹
β = 97.313 (3)°	T = 296 K
V = 6316 (2) Å³	Block, colourless
Z = 8	0.45 × 0.36 × 0.31 mm

Data collection top

Bruker APEX-II CCD diffractometer	7063 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.067
φ and ω scans	θ_max = 28.6°, θ_min = 2.8°
Absorption correction: multi-scan SADABS	h = −35→35
T_min = 0.793, T_max = 1.000	k = −20→19
42239 measured reflections	l = −25→25
9621 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.122	H-atom parameters constrained
S = 1.05	w = 1/[σ²(F_o²) + (0.0363P)² + 2.6605P] where P = (F_o² + 2F_c²)/3
9621 reflections	(Δ/σ)_max = 0.002
360 parameters	Δρ_max = 0.98 e Å⁻³
0 restraints	Δρ_min = −1.01 e Å⁻³

Special details top

Experimental. PLAT242_ALERT_2_B Low Ueq as Compared to Neighbors for ..C12 Check PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 3.7 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) ··· 4.2 Ratio Errors associated with room temperature data collection.

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
C1	−0.0832 (3)	0.5354 (5)	0.1404 (5)	0.0683 (19)
C2	0.0002 (3)	0.5031 (4)	0.1402 (5)	0.0626 (17)
C3	0.1546 (3)	0.8146 (5)	0.1403 (5)	0.0653 (18)
C4	0.1272 (3)	0.9587 (5)	0.1417 (4)	0.0578 (15)
C5	−0.0990 (3)	1.0402 (4)	0.1423 (4)	0.0607 (16)
C6	−0.1551 (3)	0.9279 (5)	0.1484 (4)	0.0597 (16)
C12	0.0518 (4)	0.4512 (5)	0.1334 (5)	0.075 (2)
H12	0.0820	0.4905	0.1557	0.090*
C13	0.1888 (4)	0.7285 (6)	0.1339 (6)	0.085 (3)
H13	0.1714	0.6754	0.1567	0.101*
C14	0.1225 (3)	1.0642 (5)	0.1332 (5)	0.0653 (18)
H14	0.0949	1.0860	0.1631	0.078*
C15	−0.0741 (4)	1.1355 (5)	0.1304 (5)	0.075 (2)
H15	−0.0382	1.1333	0.1589	0.090*
C16	−0.2060 (3)	0.8709 (6)	0.1466 (5)	0.077 (2)
H16	−0.1985	0.8174	0.1812	0.092*
C21	−0.1673 (7)	0.530 (3)	0.0628 (14)	0.176 (17)	0.66 (3)
H21A	−0.1505	0.5757	0.0340	0.264*	0.66 (3)
H21B	−0.2048	0.5446	0.0611	0.264*	0.66 (3)
H21C	−0.1634	0.4673	0.0427	0.264*	0.66 (3)
C22	0.0582 (8)	0.4335 (16)	0.0546 (9)	0.213 (12)
H22A	0.0896	0.3951	0.0520	0.320*
H22B	0.0620	0.4931	0.0299	0.320*
H22C	0.0270	0.4006	0.0308	0.320*
C23	0.1892 (10)	0.7044 (17)	0.0555 (11)	0.275 (17)
H23A	0.1528	0.6991	0.0316	0.413*
H23B	0.2075	0.6449	0.0517	0.413*
H23C	0.2075	0.7535	0.0317	0.413*
C24	0.1050 (6)	1.0926 (7)	0.0537 (6)	0.116 (4)
H24A	0.1309	1.0705	0.0229	0.174*
H24B	0.1022	1.1607	0.0504	0.174*
H24C	0.0705	1.0646	0.0371	0.174*
C25	−0.0651 (7)	1.1493 (8)	0.0516 (7)	0.131 (5)
H25A	−0.0445	1.0969	0.0362	0.197*
H25B	−0.0458	1.2076	0.0471	0.197*
H25C	−0.0992	1.1523	0.0207	0.197*
C26	−0.2230 (5)	0.8295 (10)	0.0698 (8)	0.134 (5)
H26A	−0.2375	0.8792	0.0367	0.201*
H26B	−0.2499	0.7814	0.0729	0.201*
H26C	−0.1923	0.8017	0.0512	0.201*
C31	−0.1611 (13)	0.454 (4)	0.184 (3)	0.27 (3)	0.66 (3)
H31A	−0.1375	0.4501	0.2296	0.401*	0.66 (3)
H31B	−0.1605	0.3951	0.1571	0.401*	0.66 (3)
H31C	−0.1970	0.4673	0.1937	0.401*	0.66 (3)
C32	0.0535 (6)	0.3577 (8)	0.1738 (8)	0.137 (6)
H32A	0.0489	0.3684	0.2250	0.206*
H32B	0.0875	0.3274	0.1712	0.206*
H32C	0.0250	0.3174	0.1511	0.206*
C33	0.2423 (7)	0.7347 (12)	0.1708 (12)	0.197 (11)
H33A	0.2642	0.6869	0.1514	0.296*
H33B	0.2421	0.7248	0.2232	0.296*
H33C	0.2567	0.7967	0.1625	0.296*
C34	0.1758 (4)	1.1129 (7)	0.1637 (7)	0.105 (3)
H34A	0.1876	1.0897	0.2129	0.157*
H34B	0.1704	1.1806	0.1655	0.157*
H34C	0.2025	1.0990	0.1317	0.157*
C35	−0.1019 (8)	1.2133 (8)	0.1626 (11)	0.169 (8)
H35A	−0.1372	1.2204	0.1357	0.253*
H35B	−0.0820	1.2713	0.1594	0.253*
H35C	−0.1048	1.1995	0.2139	0.253*
C36	−0.2504 (4)	0.9282 (8)	0.1727 (8)	0.114 (4)
H36A	−0.2402	0.9473	0.2234	0.171*
H36B	−0.2825	0.8904	0.1693	0.171*
H36C	−0.2570	0.9838	0.1419	0.171*
N1	−0.0560 (2)	0.6178 (4)	0.1526 (3)	0.0577 (13)
N2	−0.0024 (2)	0.5969 (4)	0.1523 (3)	0.0562 (13)
N3	0.1031 (2)	0.8105 (4)	0.1510 (3)	0.0594 (13)
N4	0.0861 (2)	0.9044 (4)	0.1525 (3)	0.0540 (12)
N5	−0.0706 (2)	0.9607 (4)	0.1523 (3)	0.0573 (13)
N6	−0.1064 (2)	0.8885 (4)	0.1572 (3)	0.0542 (12)
N7	−0.0492 (3)	0.4627 (4)	0.1343 (4)	0.0682 (16)
N8	0.1713 (3)	0.9061 (4)	0.1336 (4)	0.0671 (15)
N9	−0.1517 (3)	1.0229 (4)	0.1389 (4)	0.0653 (15)
Au1	−0.080695 (11)	0.752929 (16)	0.158837 (16)	0.05585 (9)
Au2	0.051259 (11)	0.702993 (16)	0.155227 (15)	0.05616 (9)
Au3	0.007909 (10)	0.932059 (17)	0.155874 (14)	0.05345 (8)
C31B	−0.1644 (14)	0.549 (3)	0.2009 (16)	0.097 (12)	0.34 (3)
H31D	−0.1390	0.5823	0.2357	0.145*	0.34 (3)
H31E	−0.1733	0.4892	0.2223	0.145*	0.34 (3)
H31F	−0.1964	0.5865	0.1899	0.145*	0.34 (3)
C21B	−0.168 (3)	0.462 (3)	0.084 (4)	0.20 (4)	0.34 (3)
H21D	−0.1465	0.4527	0.0442	0.303*	0.34 (3)
H21E	−0.2033	0.4840	0.0630	0.303*	0.34 (3)
H21F	−0.1720	0.4020	0.1086	0.303*	0.34 (3)
C11B	−0.1427 (4)	0.5324 (8)	0.1374 (6)	0.11 (2)	0.34 (3)
H11B	−0.1524	0.5916	0.1103	0.132*	0.34 (3)
C11	−0.1427 (4)	0.5324 (8)	0.1374 (6)	0.081 (5)	0.66 (3)
H11	−0.1536	0.5924	0.1588	0.097*	0.66 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.069 (5)	0.054 (3)	0.086 (5)	−0.015 (3)	0.023 (4)	0.004 (3)
C2	0.070 (4)	0.041 (3)	0.079 (5)	0.001 (3)	0.017 (4)	0.003 (3)
C3	0.051 (4)	0.058 (3)	0.086 (5)	−0.002 (3)	0.006 (3)	0.003 (3)
C4	0.055 (4)	0.062 (3)	0.058 (4)	−0.008 (3)	0.012 (3)	0.002 (3)
C5	0.065 (4)	0.048 (3)	0.069 (4)	0.000 (3)	0.010 (3)	−0.005 (3)
C6	0.052 (4)	0.056 (3)	0.073 (4)	0.005 (3)	0.012 (3)	−0.012 (3)
C12	0.076 (5)	0.052 (3)	0.097 (6)	0.010 (3)	0.013 (4)	0.003 (4)
C13	0.075 (6)	0.065 (4)	0.115 (8)	0.005 (4)	0.016 (5)	0.011 (5)
C14	0.063 (4)	0.057 (3)	0.078 (5)	−0.010 (3)	0.015 (4)	−0.001 (3)
C15	0.081 (5)	0.054 (3)	0.088 (6)	−0.011 (3)	−0.001 (4)	0.002 (4)
C16	0.068 (5)	0.073 (4)	0.095 (6)	−0.011 (4)	0.027 (4)	−0.006 (4)
C21	0.056 (10)	0.34 (5)	0.127 (18)	−0.049 (17)	0.005 (11)	0.03 (2)
C22	0.24 (2)	0.29 (2)	0.133 (12)	0.18 (2)	0.106 (14)	0.093 (15)
C23	0.34 (3)	0.29 (3)	0.167 (17)	0.23 (3)	−0.071 (18)	−0.118 (17)
C24	0.168 (12)	0.065 (5)	0.107 (8)	0.003 (6)	−0.008 (8)	0.019 (5)
C25	0.200 (15)	0.090 (7)	0.108 (8)	−0.049 (8)	0.033 (9)	0.015 (6)
C26	0.105 (9)	0.159 (11)	0.141 (11)	−0.049 (9)	0.029 (8)	−0.067 (9)
C31	0.12 (2)	0.32 (6)	0.37 (6)	−0.07 (3)	0.05 (3)	0.18 (5)
C32	0.174 (14)	0.098 (7)	0.154 (11)	0.069 (8)	0.077 (10)	0.048 (8)
C33	0.132 (13)	0.168 (13)	0.27 (2)	0.086 (11)	−0.071 (15)	−0.092 (15)
C34	0.087 (7)	0.077 (5)	0.148 (10)	−0.035 (5)	0.004 (7)	−0.003 (6)
C35	0.228 (19)	0.070 (6)	0.228 (19)	−0.032 (9)	0.105 (15)	−0.030 (9)
C36	0.058 (5)	0.116 (8)	0.173 (12)	−0.007 (5)	0.038 (6)	−0.020 (8)
N1	0.057 (3)	0.048 (2)	0.071 (3)	−0.001 (2)	0.019 (3)	0.004 (2)
N2	0.060 (3)	0.043 (2)	0.068 (4)	0.000 (2)	0.013 (3)	0.005 (2)
N3	0.056 (3)	0.055 (3)	0.069 (4)	0.000 (2)	0.012 (3)	0.002 (2)
N4	0.051 (3)	0.053 (2)	0.059 (3)	−0.007 (2)	0.009 (2)	0.002 (2)
N5	0.052 (3)	0.045 (2)	0.073 (4)	−0.002 (2)	0.003 (3)	−0.001 (2)
N6	0.057 (3)	0.049 (2)	0.057 (3)	−0.004 (2)	0.008 (2)	−0.006 (2)
N7	0.067 (4)	0.047 (3)	0.094 (5)	−0.007 (3)	0.022 (3)	0.000 (3)
N8	0.054 (3)	0.064 (3)	0.084 (4)	−0.006 (3)	0.012 (3)	−0.001 (3)
N9	0.067 (4)	0.051 (3)	0.079 (4)	0.007 (3)	0.010 (3)	−0.001 (3)
Au1	0.05933 (17)	0.04679 (12)	0.06350 (17)	−0.00088 (10)	0.01580 (12)	−0.00090 (10)
Au2	0.05713 (16)	0.04842 (12)	0.06375 (17)	−0.00392 (10)	0.01088 (12)	0.00742 (10)
Au3	0.05126 (15)	0.05175 (13)	0.05760 (15)	−0.00314 (9)	0.00798 (11)	0.00066 (10)
C31B	0.11 (2)	0.12 (3)	0.063 (16)	−0.03 (2)	0.045 (16)	0.001 (16)
C21B	0.33 (9)	0.10 (3)	0.21 (6)	−0.10 (4)	0.16 (6)	−0.06 (3)
C11B	0.09 (2)	0.13 (4)	0.13 (4)	−0.05 (3)	0.07 (3)	−0.08 (3)
C11	0.081 (7)	0.081 (10)	0.081 (8)	0.000 (13)	0.010 (14)	0.000 (12)

Geometric parameters (Å, º) top

C1—N7	1.342 (10)	C24—H24C	0.9600
C1—N1	1.346 (9)	C25—H25A	0.9600
C1—C11B	1.486 (12)	C25—H25B	0.9600
C2—N2	1.338 (8)	C25—H25C	0.9600
C2—N7	1.355 (10)	C26—H26A	0.9600
C2—C12	1.503 (11)	C26—H26B	0.9600
C3—N3	1.331 (9)	C26—H26C	0.9600
C3—N8	1.361 (9)	C31—H31A	0.9600
C3—C13	1.495 (11)	C31—H31B	0.9600
C4—N4	1.316 (8)	C31—H31C	0.9600
C4—N8	1.351 (10)	C32—H32A	0.9600
C4—C14	1.493 (10)	C32—H32B	0.9600
C5—N5	1.324 (9)	C32—H32C	0.9600
C5—N9	1.338 (10)	C33—H33A	0.9600
C5—C15	1.503 (10)	C33—H33B	0.9600
C6—N6	1.330 (9)	C33—H33C	0.9600
C6—N9	1.348 (8)	C34—H34A	0.9600
C6—C16	1.503 (11)	C34—H34B	0.9600
C12—C22	1.477 (17)	C34—H34C	0.9600
C12—C32	1.501 (13)	C35—H35A	0.9600
C12—H12	0.9800	C35—H35B	0.9600
C13—C33	1.421 (17)	C35—H35C	0.9600
C13—C23	1.46 (2)	C36—H36A	0.9600
C13—H13	0.9800	C36—H36B	0.9600
C14—C24	1.505 (13)	C36—H36C	0.9600
C14—C34	1.537 (11)	N1—N2	1.377 (8)
C14—H14	0.9800	N1—Au1	2.002 (5)
C15—C35	1.455 (16)	N2—Au2	2.001 (5)
C15—C25	1.485 (15)	N3—N4	1.387 (7)
C15—H15	0.9800	N3—Au2	1.999 (6)
C16—C36	1.498 (13)	N4—Au3	2.005 (6)
C16—C26	1.517 (14)	N5—N6	1.363 (8)
C16—H16	0.9800	N5—Au3	2.002 (6)
C21—H21A	0.9600	N6—Au1	2.008 (5)
C21—H21B	0.9600	Au1—Au3	3.3594 (6)
C21—H21C	0.9600	C31B—C11B	1.35 (3)
C22—H22A	0.9600	C31B—H31D	0.9600
C22—H22B	0.9600	C31B—H31E	0.9600
C22—H22C	0.9600	C31B—H31F	0.9600
C23—H23A	0.9600	C21B—C11B	1.48 (5)
C23—H23B	0.9600	C21B—H21D	0.9600
C23—H23C	0.9600	C21B—H21E	0.9600
C24—H24A	0.9600	C21B—H21F	0.9600
C24—H24B	0.9600	C11B—H11B	0.9800

N7—C1—N1	110.8 (7)	H26B—C26—H26C	109.5
N7—C1—C11B	128.2 (7)	H31A—C31—H31B	109.5
N1—C1—C11B	120.9 (7)	H31A—C31—H31C	109.5
N2—C2—N7	111.3 (6)	H31B—C31—H31C	109.5
N2—C2—C12	123.4 (7)	C12—C32—H32A	109.5
N7—C2—C12	125.4 (6)	C12—C32—H32B	109.5
N3—C3—N8	111.6 (6)	H32A—C32—H32B	109.5
N3—C3—C13	123.6 (7)	C12—C32—H32C	109.5
N8—C3—C13	124.8 (7)	H32A—C32—H32C	109.5
N4—C4—N8	111.5 (6)	H32B—C32—H32C	109.5
N4—C4—C14	122.5 (7)	C13—C33—H33A	109.5
N8—C4—C14	125.8 (6)	C13—C33—H33B	109.5
N5—C5—N9	111.3 (6)	H33A—C33—H33B	109.5
N5—C5—C15	123.1 (7)	C13—C33—H33C	109.5
N9—C5—C15	125.5 (7)	H33A—C33—H33C	109.5
N6—C6—N9	110.9 (6)	H33B—C33—H33C	109.5
N6—C6—C16	122.9 (6)	C14—C34—H34A	109.5
N9—C6—C16	126.1 (7)	C14—C34—H34B	109.5
C22—C12—C32	108.8 (11)	H34A—C34—H34B	109.5
C22—C12—C2	111.1 (9)	C14—C34—H34C	109.5
C32—C12—C2	110.8 (8)	H34A—C34—H34C	109.5
C22—C12—H12	108.7	H34B—C34—H34C	109.5
C32—C12—H12	108.7	C15—C35—H35A	109.5
C2—C12—H12	108.7	C15—C35—H35B	109.5
C33—C13—C23	110.4 (15)	H35A—C35—H35B	109.5
C33—C13—C3	115.4 (9)	C15—C35—H35C	109.5
C23—C13—C3	109.7 (10)	H35A—C35—H35C	109.5
C33—C13—H13	107.0	H35B—C35—H35C	109.5
C23—C13—H13	107.0	C16—C36—H36A	109.5
C3—C13—H13	107.0	C16—C36—H36B	109.5
C4—C14—C24	111.8 (7)	H36A—C36—H36B	109.5
C4—C14—C34	110.6 (7)	C16—C36—H36C	109.5
C24—C14—C34	111.1 (8)	H36A—C36—H36C	109.5
C4—C14—H14	107.7	H36B—C36—H36C	109.5
C24—C14—H14	107.7	C1—N1—N2	106.8 (6)
C34—C14—H14	107.7	C1—N1—Au1	132.1 (5)
C35—C15—C25	115.2 (10)	N2—N1—Au1	120.7 (4)
C35—C15—C5	112.5 (9)	C2—N2—N1	106.1 (5)
C25—C15—C5	111.7 (7)	C2—N2—Au2	133.7 (5)
C35—C15—H15	105.5	N1—N2—Au2	119.6 (4)
C25—C15—H15	105.5	C3—N3—N4	105.6 (5)
C5—C15—H15	105.5	C3—N3—Au2	133.2 (5)
C36—C16—C6	111.7 (7)	N4—N3—Au2	120.9 (4)
C36—C16—C26	111.2 (10)	C4—N4—N3	107.4 (6)
C6—C16—C26	111.3 (8)	C4—N4—Au3	132.8 (5)
C36—C16—H16	107.5	N3—N4—Au3	119.3 (4)
C6—C16—H16	107.5	C5—N5—N6	106.9 (6)
C26—C16—H16	107.5	C5—N5—Au3	133.0 (5)
H21A—C21—H21B	109.5	N6—N5—Au3	120.1 (4)
H21A—C21—H21C	109.5	C6—N6—N5	106.5 (5)
H21B—C21—H21C	109.5	C6—N6—Au1	133.1 (5)
C12—C22—H22A	109.5	N5—N6—Au1	119.5 (4)
C12—C22—H22B	109.5	C1—N7—C2	104.9 (5)
H22A—C22—H22B	109.5	C4—N8—C3	104.0 (6)
C12—C22—H22C	109.5	C5—N9—C6	104.5 (6)
H22A—C22—H22C	109.5	N1—Au1—N6	176.0 (2)
H22B—C22—H22C	109.5	N1—Au1—Au3	119.91 (17)
C13—C23—H23A	109.5	N6—Au1—Au3	60.12 (16)
C13—C23—H23B	109.5	N3—Au2—N2	176.2 (2)
H23A—C23—H23B	109.5	N5—Au3—N4	176.4 (2)
C13—C23—H23C	109.5	N5—Au3—Au1	60.10 (15)
H23A—C23—H23C	109.5	N4—Au3—Au1	120.38 (15)
H23B—C23—H23C	109.5	C11B—C31B—H31D	109.5
C14—C24—H24A	109.5	C11B—C31B—H31E	109.5
C14—C24—H24B	109.5	H31D—C31B—H31E	109.5
H24A—C24—H24B	109.5	C11B—C31B—H31F	109.5
C14—C24—H24C	109.5	H31D—C31B—H31F	109.5
H24A—C24—H24C	109.5	H31E—C31B—H31F	109.5
H24B—C24—H24C	109.5	C11B—C21B—H21D	109.5
C15—C25—H25A	109.5	C11B—C21B—H21E	109.5
C15—C25—H25B	109.5	H21D—C21B—H21E	109.5
H25A—C25—H25B	109.5	C11B—C21B—H21F	109.5
C15—C25—H25C	109.5	H21D—C21B—H21F	109.5
H25A—C25—H25C	109.5	H21E—C21B—H21F	109.5
H25B—C25—H25C	109.5	C31B—C11B—C21B	119 (3)
C16—C26—H26A	109.5	C31B—C11B—C1	118.4 (17)
C16—C26—H26B	109.5	C21B—C11B—C1	113 (3)
H26A—C26—H26B	109.5	C31B—C11B—H11B	100.4
C16—C26—H26C	109.5	C21B—C11B—H11B	100.4
H26A—C26—H26C	109.5	C1—C11B—H11B	100.4

(0.21GPa_Au3triazole-FORM-I) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.296 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6701 Å
a = 24.7872 (11) Å	Cell parameters from 8161 reflections
b = 13.8653 (8) Å	θ = 2.5–25.7°
c = 17.7857 (13) Å	µ = 12.04 mm⁻¹
β = 97.493 (4)°	T = 293 K
V = 6060.4 (6) Å³	Block, colourless
Z = 8	0.08 × 0.08 × 0.05 mm

Data collection top

Bruker APEX-II CCD diffractometer	3267 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.055
φ and ω scans	θ_max = 28.6°, θ_min = 3.1°
Absorption correction: multi-scan SADABS	h = −35→35
T_min = 0.790, T_max = 1.000	k = −17→17
19816 measured reflections	l = −19→19
4311 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.056	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.230	H-atom parameters constrained
S = 1.12	w = 1/[σ²(F_o²) + (0.1565P)²] where P = (F_o² + 2F_c²)/3
4311 reflections	(Δ/σ)_max < 0.001
166 parameters	Δρ_max = 1.71 e Å⁻³
68 restraints	Δρ_min = −1.29 e Å⁻³

Special details top

Experimental. Data was collected in a Merrill Bassett DAC and collected in one orientation due to time constraints DAC opening angle of 40 degrees PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ..0.465 Note Low completeness due to shadowing of diffraction from the cell. PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ..33 Report Not all atoms could be refined anisotropically across all data sets so to remain consistent through-out all datasets only Au was refined anisotropically PLAT242_ALERT_2_B Low Ueq as Compared to Neighbours for ···C11 Check PLAT242_ALERT_2_B Low Ueq as Compared to Neighbours for ···C13 Check Large Ueq is not unexpected for these atoms due to its position in the Isopropyl group PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 33 Note All C-C and C-N distances have been restrained to their ambient pressure values

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

	x	y	z	U_iso*/U_eq
C1	−0.0823 (5)	0.5338 (11)	0.1421 (13)	0.065 (5)*
C2	0.0012 (5)	0.5028 (10)	0.1405 (12)	0.057 (4)*
C3	0.1556 (5)	0.8173 (9)	0.1390 (11)	0.055 (4)*
C4	0.1280 (5)	0.9615 (8)	0.1413 (11)	0.049 (4)*
C5	−0.1007 (5)	1.0451 (9)	0.1430 (11)	0.052 (4)*
C6	−0.1564 (5)	0.9287 (9)	0.1494 (12)	0.054 (4)*
C12	0.0532 (6)	0.4493 (13)	0.1345 (13)	0.070 (5)*
H12	0.0832	0.4893	0.1585	0.084*
C13	0.1896 (7)	0.7305 (12)	0.1312 (14)	0.073 (5)*
H13	0.1730	0.6781	0.1572	0.087*
C14	0.1240 (6)	1.0686 (9)	0.1324 (10)	0.052 (4)*
H14	0.0955	1.0909	0.1616	0.062*
C15	−0.0736 (8)	1.1370 (11)	0.1328 (12)	0.069 (5)*
H15	−0.0390	1.1342	0.1662	0.083*
C16	−0.2073 (6)	0.8705 (11)	0.1483 (12)	0.062 (5)*
H16	−0.2006	0.8170	0.1844	0.074*
C21	−0.1699 (15)	0.517 (3)	0.0524 (18)	0.20 (2)*
H21A	−0.1467	0.5438	0.0186	0.299*
H21B	−0.2039	0.5510	0.0468	0.299*
H21C	−0.1764	0.4500	0.0404	0.299*
C22	0.0615 (15)	0.436 (3)	0.0519 (17)	0.155 (13)*
H22A	0.0949	0.4015	0.0494	0.233*
H22B	0.0632	0.4977	0.0282	0.233*
H22C	0.0317	0.3996	0.0261	0.233*
C23	0.1842 (15)	0.703 (3)	0.0493 (18)	0.174 (16)*
H23A	0.1464	0.6957	0.0300	0.261*
H23B	0.2027	0.6428	0.0441	0.261*
H23C	0.2001	0.7520	0.0212	0.261*
C24	0.1068 (9)	1.0973 (16)	0.0498 (12)	0.085 (6)*
H24A	0.1284	1.0626	0.0178	0.128*
H24B	0.1121	1.1653	0.0440	0.128*
H24C	0.0691	1.0818	0.0357	0.128*
C25	−0.0596 (10)	1.1532 (19)	0.0568 (14)	0.100 (8)*
H25A	−0.0298	1.1120	0.0485	0.150*
H25B	−0.0492	1.2194	0.0518	0.150*
H25C	−0.0905	1.1390	0.0201	0.150*
C26	−0.2243 (9)	0.8307 (18)	0.0704 (13)	0.100 (8)*
H26A	−0.2230	0.8810	0.0335	0.150*
H26B	−0.2606	0.8058	0.0672	0.150*
H26C	−0.1999	0.7797	0.0605	0.150*
C31	−0.1651 (19)	0.522 (4)	0.201 (2)	0.25 (3)*
H31A	−0.1367	0.5344	0.2424	0.381*
H31B	−0.1802	0.4591	0.2077	0.381*
H31C	−0.1932	0.5697	0.2015	0.381*
C32	0.0546 (12)	0.3569 (17)	0.1767 (19)	0.124 (11)*
H32A	0.0425	0.3675	0.2252	0.186*
H32B	0.0912	0.3325	0.1840	0.186*
H32C	0.0311	0.3110	0.1484	0.186*
C33	0.2457 (10)	0.742 (3)	0.171 (2)	0.158 (16)*
H33A	0.2441	0.7652	0.2219	0.237*
H33B	0.2651	0.7882	0.1445	0.237*
H33C	0.2643	0.6815	0.1733	0.237*
C34	0.1751 (8)	1.1208 (17)	0.1619 (16)	0.100 (8)*
H34A	0.1697	1.1890	0.1549	0.150*
H34B	0.2041	1.0998	0.1349	0.150*
H34C	0.1844	1.1072	0.2149	0.150*
C35	−0.1040 (13)	1.2181 (18)	0.161 (2)	0.136 (12)*
H35A	−0.0789	1.2639	0.1861	0.204*
H35B	−0.1273	1.1943	0.1958	0.204*
H35C	−0.1257	1.2488	0.1189	0.204*
C36	−0.2519 (7)	0.9337 (15)	0.1715 (15)	0.080 (6)*
H36A	−0.2401	0.9616	0.2203	0.121*
H36B	−0.2839	0.8957	0.1741	0.121*
H36C	−0.2599	0.9842	0.1348	0.121*
N1	−0.0556 (5)	0.6165 (9)	0.1520 (9)	0.051 (3)*
N2	−0.0020 (4)	0.5973 (8)	0.1511 (9)	0.046 (3)*
N3	0.1042 (4)	0.8119 (8)	0.1521 (9)	0.047 (3)*
N4	0.0851 (4)	0.9051 (8)	0.1523 (8)	0.041 (3)*
N5	−0.0716 (4)	0.9646 (8)	0.1536 (9)	0.048 (3)*
N6	−0.1073 (4)	0.8893 (8)	0.1587 (9)	0.046 (3)*
N7	−0.0478 (5)	0.4597 (11)	0.1362 (11)	0.069 (4)*
N8	0.1723 (5)	0.9096 (8)	0.1328 (10)	0.055 (3)*
N9	−0.1536 (5)	1.0258 (9)	0.1407 (11)	0.061 (4)*
Au1	−0.08095 (3)	0.75265 (4)	0.15898 (4)	0.0507 (3)
Au2	0.05194 (2)	0.70370 (5)	0.15481 (4)	0.0513 (3)
Au3	0.00773 (2)	0.93407 (5)	0.15561 (4)	0.0482 (2)
C11	−0.1434 (6)	0.5258 (17)	0.1314 (15)	0.085 (6)*
H11	−0.1472	0.5961	0.1295	0.102*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0551 (4)	0.0465 (5)	0.0524 (8)	−0.0006 (2)	0.0148 (4)	−0.0010 (2)
Au2	0.0542 (4)	0.0471 (5)	0.0533 (8)	−0.0034 (2)	0.0098 (4)	0.0068 (2)
Au3	0.0474 (3)	0.0512 (5)	0.0465 (7)	−0.0029 (2)	0.0080 (4)	0.0006 (2)

Geometric parameters (Å, º) top

C1—N1	1.324 (14)	C24—H24A	0.9600
C1—N7	1.350 (15)	C24—H24B	0.9600
C1—C11	1.505 (15)	C24—H24C	0.9600
C2—N2	1.327 (14)	C25—H25A	0.9600
C2—N7	1.347 (14)	C25—H25B	0.9600
C2—C12	1.502 (15)	C25—H25C	0.9600
C3—N3	1.327 (13)	C26—H26A	0.9600
C3—N8	1.354 (14)	C26—H26B	0.9600
C3—C13	1.487 (15)	C26—H26C	0.9600
C4—N8	1.337 (13)	C31—C11	1.421 (19)
C4—N4	1.355 (13)	C31—H31A	0.9600
C4—C14	1.496 (14)	C31—H31B	0.9600
C5—N5	1.328 (14)	C31—H31C	0.9600
C5—N9	1.333 (14)	C32—H32A	0.9600
C5—C15	1.462 (14)	C32—H32B	0.9600
C6—N6	1.325 (14)	C32—H32C	0.9600
C6—N9	1.358 (14)	C33—H33A	0.9600
C6—C16	1.496 (14)	C33—H33B	0.9600
C12—C32	1.483 (17)	C33—H33C	0.9600
C12—C22	1.521 (18)	C34—H34A	0.9600
C12—H12	0.9800	C34—H34B	0.9600
C13—C33	1.488 (18)	C34—H34C	0.9600
C13—C23	1.495 (18)	C35—H35A	0.9600
C13—H13	0.9800	C35—H35B	0.9600
C14—C34	1.495 (16)	C35—H35C	0.9600
C14—C24	1.528 (17)	C36—H36A	0.9600
C14—H14	0.9800	C36—H36B	0.9600
C15—C25	1.457 (17)	C36—H36C	0.9600
C15—C35	1.477 (17)	N1—N2	1.358 (13)
C15—H15	0.9800	N1—Au1	1.999 (12)
C16—C26	1.501 (17)	N2—Au2	1.986 (11)
C16—C36	1.508 (16)	N3—N4	1.376 (12)
C16—H16	0.9800	N3—Au2	1.986 (11)
C21—C11	1.477 (18)	N4—Au3	1.968 (10)
C21—H21A	0.9600	N5—N6	1.379 (13)
C21—H21B	0.9600	N5—Au3	2.008 (11)
C21—H21C	0.9600	N6—Au1	2.004 (12)
C22—H22A	0.9600	Au1—Au3	3.3462 (9)
C22—H22B	0.9600	Au1—Au2ⁱ	3.3653 (11)
C22—H22C	0.9600	Au1—Au2	3.3735 (9)
C23—H23A	0.9600	Au2—Au1ⁱ	3.3653 (11)
C23—H23B	0.9600	Au2—Au3	3.3776 (9)
C23—H23C	0.9600	C11—H11	0.9800

N1—C1—N7	111.0 (12)	C11—C31—H31C	109.5
N1—C1—C11	124.0 (14)	H31A—C31—H31C	109.5
N7—C1—C11	124.8 (14)	H31B—C31—H31C	109.5
N2—C2—N7	112.1 (11)	C12—C32—H32A	109.5
N2—C2—C12	124.4 (13)	C12—C32—H32B	109.5
N7—C2—C12	123.6 (13)	H32A—C32—H32B	109.5
N3—C3—N8	112.2 (11)	C12—C32—H32C	109.5
N3—C3—C13	122.6 (13)	H32A—C32—H32C	109.5
N8—C3—C13	125.1 (13)	H32B—C32—H32C	109.5
N8—C4—N4	112.1 (11)	C13—C33—H33A	109.5
N8—C4—C14	124.6 (11)	C13—C33—H33B	109.5
N4—C4—C14	123.1 (11)	H33A—C33—H33B	109.5
N5—C5—N9	110.4 (11)	C13—C33—H33C	109.5
N5—C5—C15	120.0 (12)	H33A—C33—H33C	109.5
N9—C5—C15	129.5 (13)	H33B—C33—H33C	109.5
N6—C6—N9	111.3 (11)	C14—C34—H34A	109.5
N6—C6—C16	122.6 (12)	C14—C34—H34B	109.5
N9—C6—C16	126.1 (12)	H34A—C34—H34B	109.5
C32—C12—C2	110.8 (16)	C14—C34—H34C	109.5
C32—C12—C22	113 (2)	H34A—C34—H34C	109.5
C2—C12—C22	110.8 (18)	H34B—C34—H34C	109.5
C32—C12—H12	107.4	C15—C35—H35A	109.5
C2—C12—H12	107.4	C15—C35—H35B	109.5
C22—C12—H12	107.4	H35A—C35—H35B	109.5
C3—C13—C33	111.8 (17)	C15—C35—H35C	109.5
C3—C13—C23	108.6 (18)	H35A—C35—H35C	109.5
C33—C13—C23	117 (3)	H35B—C35—H35C	109.5
C3—C13—H13	106.2	C16—C36—H36A	109.5
C33—C13—H13	106.2	C16—C36—H36B	109.5
C23—C13—H13	106.2	H36A—C36—H36B	109.5
C34—C14—C4	113.7 (14)	C16—C36—H36C	109.5
C34—C14—C24	109.2 (17)	H36A—C36—H36C	109.5
C4—C14—C24	111.5 (13)	H36B—C36—H36C	109.5
C34—C14—H14	107.4	C1—N1—N2	107.6 (11)
C4—C14—H14	107.4	C1—N1—Au1	132.0 (9)
C24—C14—H14	107.4	N2—N1—Au1	120.2 (9)
C25—C15—C5	114.8 (16)	C2—N2—N1	105.7 (10)
C25—C15—C35	113 (2)	C2—N2—Au2	133.3 (9)
C5—C15—C35	111.1 (17)	N1—N2—Au2	120.6 (9)
C25—C15—H15	105.7	C3—N3—N4	106.6 (10)
C5—C15—H15	105.7	C3—N3—Au2	133.7 (9)
C35—C15—H15	105.7	N4—N3—Au2	118.9 (8)
C6—C16—C26	110.1 (15)	C4—N4—N3	105.4 (9)
C6—C16—C36	109.2 (13)	C4—N4—Au3	132.3 (9)
C26—C16—C36	109.9 (18)	N3—N4—Au3	121.9 (8)
C6—C16—H16	109.2	C5—N5—N6	107.8 (10)
C26—C16—H16	109.2	C5—N5—Au3	133.8 (9)
C36—C16—H16	109.2	N6—N5—Au3	118.3 (8)
C11—C21—H21A	109.5	C6—N6—N5	105.4 (11)
C11—C21—H21B	109.5	C6—N6—Au1	133.2 (9)
H21A—C21—H21B	109.5	N5—N6—Au1	120.3 (8)
C11—C21—H21C	109.5	C2—N7—C1	103.5 (12)
H21A—C21—H21C	109.5	C4—N8—C3	103.6 (11)
H21B—C21—H21C	109.5	C5—N9—C6	105.1 (11)
C12—C22—H22A	109.5	N1—Au1—N6	176.3 (6)
C12—C22—H22B	109.5	N1—Au1—Au3	119.7 (3)
H22A—C22—H22B	109.5	N6—Au1—Au3	60.3 (3)
C12—C22—H22C	109.5	N1—Au1—Au2ⁱ	80.9 (5)
H22A—C22—H22C	109.5	N6—Au1—Au2ⁱ	102.8 (4)
H22B—C22—H22C	109.5	Au3—Au1—Au2ⁱ	96.47 (2)
C13—C23—H23A	109.5	N1—Au1—Au2	59.5 (3)
C13—C23—H23B	109.5	N6—Au1—Au2	120.6 (3)
H23A—C23—H23B	109.5	Au3—Au1—Au2	60.349 (18)
C13—C23—H23C	109.5	Au2ⁱ—Au1—Au2	84.10 (2)
H23A—C23—H23C	109.5	N2—Au2—N3	176.6 (6)
H23B—C23—H23C	109.5	N2—Au2—Au1ⁱ	103.8 (4)
C14—C24—H24A	109.5	N3—Au2—Au1ⁱ	79.4 (4)
C14—C24—H24B	109.5	N2—Au2—Au1	59.7 (3)
H24A—C24—H24B	109.5	N3—Au2—Au1	119.3 (3)
C14—C24—H24C	109.5	Au1ⁱ—Au2—Au1	91.24 (2)
H24A—C24—H24C	109.5	N2—Au2—Au3	119.0 (3)
H24B—C24—H24C	109.5	N3—Au2—Au3	59.9 (3)
C15—C25—H25A	109.5	Au1ⁱ—Au2—Au3	80.38 (2)
C15—C25—H25B	109.5	Au1—Au2—Au3	59.424 (17)
H25A—C25—H25B	109.5	N4—Au3—N5	177.2 (6)
C15—C25—H25C	109.5	N4—Au3—Au1	119.5 (3)
H25A—C25—H25C	109.5	N5—Au3—Au1	61.0 (3)
H25B—C25—H25C	109.5	N4—Au3—Au2	59.2 (3)
C16—C26—H26A	109.5	N5—Au3—Au2	121.1 (3)
C16—C26—H26B	109.5	Au1—Au3—Au2	60.227 (18)
H26A—C26—H26B	109.5	C31—C11—C21	131 (3)
C16—C26—H26C	109.5	C31—C11—C1	112 (2)
H26A—C26—H26C	109.5	C21—C11—C1	116 (2)
H26B—C26—H26C	109.5	C31—C11—H11	91.2
C11—C31—H31A	109.5	C21—C11—H11	91.2
C11—C31—H31B	109.5	C1—C11—H11	91.2
H31A—C31—H31B	109.5

Symmetry code: (i) −x, y, −z+1/2.

(0.41GPa_Au3triazole-FORM-I) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.372 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6701 Å
a = 24.641 (4) Å	Cell parameters from 6919 reflections
b = 13.7018 (6) Å	θ = 2.7–27.4°
c = 17.5317 (9) Å	µ = 12.44 mm⁻¹
β = 97.572 (8)°	T = 293 K
V = 5867.6 (9) Å³	Block, colourless
Z = 8	0.08 × 0.08 × 0.05 mm

Data collection top

Bruker APEX-II CCD diffractometer	2095 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.073
φ and ω scans	θ_max = 28.6°, θ_min = 2.7°
Absorption correction: multi-scan SADABS	h = −12→12
T_min = 0.623, T_max = 1.000	k = −19→19
17499 measured reflections	l = −25→25
2746 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.055	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.189	H-atom parameters constrained
S = 1.15	w = 1/[σ²(F_o²) + (0.1002P)² + 67.4987P] where P = (F_o² + 2F_c²)/3
2746 reflections	(Δ/σ)_max = 0.001
163 parameters	Δρ_max = 1.12 e Å⁻³
68 restraints	Δρ_min = −1.55 e Å⁻³

Special details top

Experimental. Data was collected in a Merril Bassett DAC and collected in one orientation due to time constraints DAC opening angle of 40 degrees. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ..0.315 Note Low completeness due to shadowing of diffraction from the cell. PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ..33 Report Not all atoms could be refined anisotropically across all data sets so to remain consistent through-out all datasets only Au was refined anisotropically PLAT413_ALERT_2_C Short Inter XH3 .. XHn H21C..H23 2.11 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H31B..H36 2.05 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H33C..H35 2.01 Ang. Short inter-hydrogen distances are to be expected in a high-pressure study

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

	x	y	z	U_iso*/U_eq
C1	−0.0801 (11)	0.5287 (13)	0.1427 (13)	0.071 (6)*
C2	0.0052 (12)	0.4999 (11)	0.1403 (11)	0.056 (5)*
C3	0.1582 (11)	0.8214 (10)	0.1388 (11)	0.055 (5)*
C4	0.1273 (11)	0.9636 (9)	0.1407 (10)	0.050 (4)*
C5	−0.0975 (11)	1.0455 (12)	0.1428 (12)	0.066 (6)*
C6	−0.1544 (10)	0.9288 (11)	0.1479 (10)	0.055 (5)*
C12	0.0589 (13)	0.4491 (16)	0.1321 (12)	0.079 (7)*
H12	0.0893	0.4916	0.1528	0.095*
C13	0.1911 (16)	0.7317 (17)	0.1298 (19)	0.112 (11)*
H13	0.1768	0.6828	0.1628	0.134*
C14	0.1225 (15)	1.0728 (11)	0.1318 (10)	0.062 (5)*
H14	0.0941	1.0957	0.1618	0.074*
C15	−0.0719 (16)	1.1408 (12)	0.1315 (11)	0.066 (6)*
H15	−0.0367	1.1408	0.1649	0.079*
C16	−0.2070 (11)	0.8724 (13)	0.1503 (10)	0.055 (5)*
H16	−0.1986	0.8191	0.1872	0.066*
C21	−0.175 (2)	0.521 (4)	0.064 (2)	0.21 (2)*
H21A	−0.1534	0.5480	0.0267	0.312*
H21B	−0.2060	0.5627	0.0669	0.312*
H21C	−0.1871	0.4572	0.0478	0.312*
C22	0.064 (3)	0.424 (2)	0.0489 (16)	0.134 (14)*
H22A	0.0981	0.3899	0.0468	0.200*
H22B	0.0645	0.4836	0.0195	0.200*
H22C	0.0342	0.3843	0.0278	0.200*
C23	0.179 (4)	0.691 (3)	0.051 (2)	0.18 (2)*
H23A	0.1405	0.6877	0.0359	0.275*
H23B	0.1950	0.6274	0.0492	0.275*
H23C	0.1951	0.7333	0.0154	0.275*
C24	0.106 (2)	1.0999 (15)	0.0481 (9)	0.065 (6)*
H24A	0.1342	1.0824	0.0185	0.098*
H24B	0.0991	1.1690	0.0441	0.098*
H24C	0.0726	1.0656	0.0288	0.098*
C25	−0.059 (2)	1.1516 (17)	0.0520 (13)	0.080 (7)*
H25A	−0.0359	1.0987	0.0403	0.120*
H25B	−0.0404	1.2124	0.0472	0.120*
H25C	−0.0923	1.1506	0.0168	0.120*
C26	−0.224 (2)	0.826 (2)	0.0726 (14)	0.129 (13)*
H26A	−0.1947	0.7877	0.0580	0.194*
H26B	−0.2340	0.8759	0.0349	0.194*
H26C	−0.2555	0.7844	0.0756	0.194*
C31	−0.164 (2)	0.554 (4)	0.204 (3)	0.22 (3)*
H31A	−0.1350	0.5673	0.2448	0.335*
H31B	−0.1887	0.5074	0.2206	0.335*
H31C	−0.1832	0.6135	0.1891	0.335*
C32	0.061 (3)	0.357 (2)	0.179 (2)	0.149 (16)*
H32A	0.0945	0.3233	0.1741	0.224*
H32B	0.0304	0.3167	0.1601	0.224*
H32C	0.0596	0.3735	0.2317	0.224*
C33	0.2494 (16)	0.745 (2)	0.163 (2)	0.133 (15)*
H33A	0.2511	0.7685	0.2152	0.200*
H33B	0.2663	0.7922	0.1332	0.200*
H33C	0.2684	0.6842	0.1630	0.200*
C34	0.1752 (17)	1.122 (2)	0.1618 (16)	0.103 (10)*
H34A	0.1796	1.1221	0.2170	0.154*
H34B	0.1746	1.1880	0.1433	0.154*
H34C	0.2051	1.0874	0.1443	0.154*
C35	−0.105 (3)	1.217 (2)	0.161 (2)	0.149 (16)*
H35A	−0.0887	1.2794	0.1536	0.224*
H35B	−0.1063	1.2062	0.2146	0.224*
H35C	−0.1412	1.2150	0.1334	0.224*
C36	−0.2518 (15)	0.9305 (19)	0.1773 (17)	0.092 (9)*
H36A	−0.2677	0.8942	0.2156	0.137*
H36B	−0.2794	0.9440	0.1346	0.137*
H36C	−0.2373	0.9909	0.1990	0.137*
N1	−0.0549 (12)	0.6142 (11)	0.1532 (9)	0.060 (5)*
N2	0.0004 (12)	0.5964 (9)	0.1513 (7)	0.044 (3)*
N3	0.1068 (11)	0.8132 (8)	0.1530 (8)	0.042 (3)*
N4	0.0857 (10)	0.9053 (9)	0.1506 (8)	0.040 (3)*
N5	−0.0683 (11)	0.9648 (11)	0.1545 (9)	0.052 (4)*
N6	−0.1050 (11)	0.8896 (10)	0.1589 (8)	0.046 (4)*
N7	−0.0439 (12)	0.4573 (14)	0.1340 (11)	0.076 (6)*
N8	0.1729 (11)	0.9134 (9)	0.1320 (9)	0.055 (4)*
N9	−0.1517 (12)	1.0262 (9)	0.1405 (9)	0.052 (4)*
Au1	−0.08077 (9)	0.75112 (4)	0.15954 (5)	0.0848 (15)
Au2	0.05289 (9)	0.70381 (5)	0.15470 (5)	0.0849 (15)
Au3	0.00736 (10)	0.93561 (5)	0.15536 (5)	0.0851 (16)
C11	−0.1412 (12)	0.516 (2)	0.1396 (17)	0.112 (11)*
H11	−0.1431	0.4459	0.1499	0.134*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.164 (5)	0.0396 (3)	0.0559 (5)	−0.0005 (6)	0.0328 (11)	−0.0006 (3)
Au2	0.164 (5)	0.0376 (3)	0.0577 (5)	−0.0028 (6)	0.0307 (11)	0.0053 (3)
Au3	0.165 (5)	0.0424 (4)	0.0528 (5)	−0.0029 (7)	0.0319 (12)	0.0001 (3)

Geometric parameters (Å, º) top

C1—N1	1.327 (16)	C24—H24A	0.9600
C1—N7	1.347 (16)	C24—H24B	0.9600
C1—C11	1.508 (17)	C24—H24C	0.9600
C2—N7	1.335 (17)	C25—H25A	0.9600
C2—N2	1.344 (15)	C25—H25B	0.9600
C2—C12	1.520 (18)	C25—H25C	0.9600
C3—N8	1.321 (16)	C26—H26A	0.9600
C3—N3	1.327 (18)	C26—H26B	0.9600
C3—C13	1.493 (17)	C26—H26C	0.9600
C4—N4	1.329 (18)	C31—C11	1.419 (19)
C4—N8	1.343 (18)	C31—H31A	0.9600
C4—C14	1.507 (15)	C31—H31B	0.9600
C5—N5	1.320 (17)	C31—H31C	0.9600
C5—N9	1.358 (19)	C32—H32A	0.9600
C5—C15	1.476 (16)	C32—H32B	0.9600
C6—N6	1.320 (17)	C32—H32C	0.9600
C6—N9	1.343 (15)	C33—H33A	0.9600
C6—C16	1.516 (16)	C33—H33B	0.9600
C12—C32	1.495 (18)	C33—H33C	0.9600
C12—C22	1.520 (18)	C34—H34A	0.9600
C12—H12	0.9800	C34—H34B	0.9600
C13—C23	1.487 (19)	C34—H34C	0.9600
C13—C33	1.492 (19)	C35—H35A	0.9600
C13—H13	0.9800	C35—H35B	0.9600
C14—C34	1.49 (2)	C35—H35C	0.9600
C14—C24	1.519 (17)	C36—H36A	0.9600
C14—H14	0.9800	C36—H36B	0.9600
C15—C35	1.454 (19)	C36—H36C	0.9600
C15—C25	1.478 (17)	N1—N2	1.390 (18)
C15—H15	0.9800	N1—Au1	1.988 (18)
C16—C36	1.488 (18)	N2—Au2	1.95 (2)
C16—C26	1.514 (18)	N3—N4	1.364 (14)
C16—H16	0.9800	N3—Au2	2.00 (2)
C21—C11	1.476 (19)	N4—Au3	1.99 (2)
C21—H21A	0.9600	N5—N6	1.379 (16)
C21—H21B	0.9600	N5—Au3	1.91 (3)
C21—H21C	0.9600	N6—Au1	1.989 (16)
C22—H22A	0.9600	Au1—Au2ⁱ	3.3027 (12)
C22—H22B	0.9600	Au1—Au3	3.340 (2)
C22—H22C	0.9600	Au1—Au2	3.369 (3)
C23—H23A	0.9600	Au2—Au1ⁱ	3.3027 (12)
C23—H23B	0.9600	Au2—Au3	3.3690 (14)
C23—H23C	0.9600	C11—H11	0.9800

N1—C1—N7	110.7 (17)	C11—C31—H31C	109.5
N1—C1—C11	124 (2)	H31A—C31—H31C	109.5
N7—C1—C11	125.8 (19)	H31B—C31—H31C	109.5
N7—C2—N2	110.4 (18)	C12—C32—H32A	109.5
N7—C2—C12	125.6 (16)	C12—C32—H32B	109.5
N2—C2—C12	124 (2)	H32A—C32—H32B	109.5
N8—C3—N3	112.3 (17)	C12—C32—H32C	109.5
N8—C3—C13	128 (2)	H32A—C32—H32C	109.5
N3—C3—C13	119.7 (17)	H32B—C32—H32C	109.5
N4—C4—N8	112.2 (14)	C13—C33—H33A	109.5
N4—C4—C14	124 (2)	C13—C33—H33B	109.5
N8—C4—C14	123.6 (18)	H33A—C33—H33B	109.5
N5—C5—N9	110.8 (18)	C13—C33—H33C	109.5
N5—C5—C15	122 (2)	H33A—C33—H33C	109.5
N9—C5—C15	127.2 (19)	H33B—C33—H33C	109.5
N6—C6—N9	111.3 (16)	C14—C34—H34A	109.5
N6—C6—C16	124.4 (14)	C14—C34—H34B	109.5
N9—C6—C16	124.2 (18)	H34A—C34—H34B	109.5
C32—C12—C2	108 (2)	C14—C34—H34C	109.5
C32—C12—C22	110 (2)	H34A—C34—H34C	109.5
C2—C12—C22	112 (2)	H34B—C34—H34C	109.5
C32—C12—H12	109.0	C15—C35—H35A	109.5
C2—C12—H12	109.0	C15—C35—H35B	109.5
C22—C12—H12	109.0	H35A—C35—H35B	109.5
C23—C13—C33	118 (5)	C15—C35—H35C	109.5
C23—C13—C3	111 (2)	H35A—C35—H35C	109.5
C33—C13—C3	111 (2)	H35B—C35—H35C	109.5
C23—C13—H13	104.9	C16—C36—H36A	109.5
C33—C13—H13	104.9	C16—C36—H36B	109.5
C3—C13—H13	104.9	H36A—C36—H36B	109.5
C34—C14—C4	111 (2)	C16—C36—H36C	109.5
C34—C14—C24	110 (3)	H36A—C36—H36C	109.5
C4—C14—C24	110.5 (14)	H36B—C36—H36C	109.5
C34—C14—H14	108.4	C1—N1—N2	106.5 (16)
C4—C14—H14	108.4	C1—N1—Au1	133.9 (18)
C24—C14—H14	108.4	N2—N1—Au1	119.3 (13)
C35—C15—C5	109 (2)	C2—N2—N1	106.3 (17)
C35—C15—C25	117 (3)	C2—N2—Au2	132.5 (19)
C5—C15—C25	111.3 (17)	N1—N2—Au2	121.0 (12)
C35—C15—H15	106.3	C3—N3—N4	106.5 (15)
C5—C15—H15	106.3	C3—N3—Au2	135.8 (11)
C25—C15—H15	106.3	N4—N3—Au2	116.3 (16)
C36—C16—C26	112 (3)	C4—N4—N3	105.3 (16)
C36—C16—C6	114.2 (16)	C4—N4—Au3	130.6 (11)
C26—C16—C6	109 (2)	N3—N4—Au3	124.0 (15)
C36—C16—H16	106.9	C5—N5—N6	106.6 (18)
C26—C16—H16	106.9	C5—N5—Au3	133.6 (15)
C6—C16—H16	106.9	N6—N5—Au3	119.4 (14)
C11—C21—H21A	109.5	C6—N6—N5	106.7 (14)
C11—C21—H21B	109.5	C6—N6—Au1	131.2 (13)
H21A—C21—H21B	109.5	N5—N6—Au1	120.9 (16)
C11—C21—H21C	109.5	C2—N7—C1	106.2 (16)
H21A—C21—H21C	109.5	C3—N8—C4	103.6 (18)
H21B—C21—H21C	109.5	C6—N9—C5	104.5 (18)
C12—C22—H22A	109.5	N1—Au1—N6	176.1 (7)
C12—C22—H22B	109.5	N1—Au1—Au2ⁱ	81.0 (5)
H22A—C22—H22B	109.5	N6—Au1—Au2ⁱ	102.5 (4)
C12—C22—H22C	109.5	N1—Au1—Au3	119.9 (8)
H22A—C22—H22C	109.5	N6—Au1—Au3	58.2 (7)
H22B—C22—H22C	109.5	Au2ⁱ—Au1—Au3	96.82 (5)
C13—C23—H23A	109.5	N1—Au1—Au2	59.7 (8)
C13—C23—H23B	109.5	N6—Au1—Au2	118.5 (7)
H23A—C23—H23B	109.5	Au2ⁱ—Au1—Au2	84.84 (6)
C13—C23—H23C	109.5	Au3—Au1—Au2	60.29 (5)
H23A—C23—H23C	109.5	N2—Au2—N3	177.4 (5)
H23B—C23—H23C	109.5	N2—Au2—Au1ⁱ	103.2 (4)
C14—C24—H24A	109.5	N3—Au2—Au1ⁱ	79.4 (4)
C14—C24—H24B	109.5	N2—Au2—Au1	60.0 (7)
H24A—C24—H24B	109.5	N3—Au2—Au1	120.5 (6)
C14—C24—H24C	109.5	Au1ⁱ—Au2—Au1	90.83 (6)
H24A—C24—H24C	109.5	N2—Au2—Au3	119.4 (7)
H24B—C24—H24C	109.5	N3—Au2—Au3	61.1 (6)
C15—C25—H25A	109.5	Au1ⁱ—Au2—Au3	80.66 (3)
C15—C25—H25B	109.5	Au1—Au2—Au3	59.43 (5)
H25A—C25—H25B	109.5	N5—Au3—N4	177.2 (6)
C15—C25—H25C	109.5	N5—Au3—Au1	61.3 (5)
H25A—C25—H25C	109.5	N4—Au3—Au1	118.8 (4)
H25B—C25—H25C	109.5	N5—Au3—Au2	121.6 (5)
C16—C26—H26A	109.5	N4—Au3—Au2	58.5 (4)
C16—C26—H26B	109.5	Au1—Au3—Au2	60.29 (5)
H26A—C26—H26B	109.5	C31—C11—C21	118 (4)
C16—C26—H26C	109.5	C31—C11—C1	115 (3)
H26A—C26—H26C	109.5	C21—C11—C1	118 (3)
H26B—C26—H26C	109.5	C31—C11—H11	100.4
C11—C31—H31A	109.5	C21—C11—H11	100.4
C11—C31—H31B	109.5	C1—C11—H11	100.4
H31A—C31—H31B	109.5

Symmetry code: (i) −x, y, −z+1/2.

(0.66GPaAu3triazole-FORM-I) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.454 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6701 Å
a = 24.290 (5) Å	Cell parameters from 6507 reflections
b = 13.584 (3) Å	θ = 2.7–30.1°
c = 17.379 (4) Å	µ = 12.87 mm⁻¹
β = 98.51 (3)°	T = 293 K
V = 5671 (2) Å³	Block, colourless
Z = 8	0.08 × 0.08 × 0.05 mm

Data collection top

Bruker APEX-II CCD diffractometer	2078 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.000
φ and ω scans	θ_max = 28.6°, θ_min = 1.6°
Absorption correction: multi-scan SADABS	h = −11→8
T_min = 0.846, T_max = 0.991	k = 0→19
2725 measured reflections	l = 0→24
2725 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.047	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.175	H-atom parameters constrained
S = 1.19	w = 1/[σ²(F_o²) + (0.0971P)² + 54.0165P] where P = (F_o² + 2F_c²)/3
2725 reflections	(Δ/σ)_max = 0.001
166 parameters	Δρ_max = 1.10 e Å⁻³
68 restraints	Δρ_min = −1.27 e Å⁻³

Special details top

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ..0.315 Note Low completeness due to shadowing of diffraction from the cell. PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ..33 Report Not all atoms could be refined anisotropically across all data sets so to remain consistent through-out all datasets only Au was refined anisotropically

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

	x	y	z	U_iso*/U_eq
C1	−0.0780 (9)	0.5261 (11)	0.1437 (10)	0.054 (5)*
C2	0.0077 (10)	0.4974 (10)	0.1411 (9)	0.046 (4)*
C3	0.1601 (11)	0.8248 (10)	0.1409 (12)	0.061 (6)*
C4	0.1296 (10)	0.9695 (9)	0.1399 (9)	0.043 (4)*
C5	−0.1034 (11)	1.0463 (10)	0.1407 (10)	0.052 (5)*
C6	−0.1595 (10)	0.9295 (11)	0.1504 (11)	0.056 (5)*
C12	0.0623 (12)	0.4486 (12)	0.1313 (9)	0.056 (5)*
H12	0.0937	0.4942	0.1424	0.068*
C13	0.1975 (15)	0.7374 (13)	0.1358 (13)	0.064 (6)*
H13	0.1877	0.6892	0.1736	0.077*
C14	0.1253 (14)	1.0788 (10)	0.1293 (9)	0.054 (5)*
H14	0.0954	1.1003	0.1576	0.065*
C15	−0.0790 (15)	1.1448 (12)	0.1282 (10)	0.063 (6)*
H15	−0.0428	1.1478	0.1616	0.076*
C16	−0.2112 (11)	0.8689 (13)	0.1515 (10)	0.058 (5)*
H16	−0.2035	0.8152	0.1892	0.070*
C21	−0.1758 (18)	0.523 (3)	0.0638 (19)	0.159 (17)*
H21A	−0.1544	0.5492	0.0265	0.238*
H21B	−0.2057	0.5666	0.0699	0.238*
H21C	−0.1908	0.4597	0.0460	0.238*
C22	0.053 (2)	0.417 (2)	0.0445 (13)	0.128 (13)*
H22A	0.0844	0.3806	0.0330	0.192*
H22B	0.0474	0.4741	0.0120	0.192*
H22C	0.0201	0.3758	0.0348	0.192*
C23	0.179 (4)	0.694 (3)	0.0564 (19)	0.22 (3)*
H23A	0.1387	0.6909	0.0470	0.328*
H23B	0.1935	0.6284	0.0543	0.328*
H23C	0.1917	0.7339	0.0175	0.328*
C24	0.107 (2)	1.1062 (14)	0.0461 (9)	0.062 (6)*
H24A	0.1363	1.0909	0.0162	0.094*
H24B	0.0993	1.1754	0.0425	0.094*
H24C	0.0743	1.0698	0.0260	0.094*
C25	−0.0682 (19)	1.1540 (17)	0.0466 (10)	0.065 (6)*
H25A	−0.0471	1.0981	0.0337	0.098*
H25B	−0.0475	1.2131	0.0411	0.098*
H25C	−0.1029	1.1565	0.0122	0.098*
C26	−0.2338 (19)	0.826 (2)	0.0704 (12)	0.086 (8)*
H26A	−0.2271	0.8724	0.0309	0.129*
H26B	−0.2731	0.8148	0.0670	0.129*
H26C	−0.2152	0.7655	0.0630	0.129*
C31	−0.1643 (19)	0.556 (2)	0.1995 (19)	0.129 (13)*
H31A	−0.1361	0.5705	0.2429	0.193*
H31B	−0.1915	0.5129	0.2159	0.193*
H31C	−0.1819	0.6162	0.1800	0.193*
C32	0.072 (2)	0.3555 (15)	0.1795 (14)	0.082 (7)*
H32A	0.0834	0.3726	0.2330	0.123*
H32B	0.1002	0.3166	0.1611	0.123*
H32C	0.0378	0.3184	0.1749	0.123*
C33	0.2562 (15)	0.769 (4)	0.164 (4)	0.26 (3)*
H33A	0.2588	0.7917	0.2171	0.397*
H33B	0.2664	0.8213	0.1321	0.397*
H33C	0.2809	0.7142	0.1622	0.397*
C34	0.1771 (16)	1.1287 (17)	0.1679 (13)	0.078 (7)*
H34A	0.1804	1.1202	0.2232	0.118*
H34B	0.1753	1.1976	0.1556	0.118*
H34C	0.2090	1.1002	0.1495	0.118*
C35	−0.112 (3)	1.225 (2)	0.152 (3)	0.18 (2)*
H35A	−0.1183	1.2150	0.2044	0.264*
H35B	−0.1475	1.2266	0.1182	0.264*
H35C	−0.0931	1.2861	0.1477	0.264*
C36	−0.2557 (15)	0.934 (2)	0.1743 (19)	0.124 (13)*
H36A	−0.2525	0.9363	0.2300	0.187*
H36B	−0.2916	0.9082	0.1531	0.187*
H36C	−0.2517	0.9991	0.1545	0.187*
N1	−0.0504 (11)	0.6122 (9)	0.1538 (7)	0.043 (3)*
N2	0.0048 (11)	0.5939 (9)	0.1508 (8)	0.047 (4)*
N3	0.1073 (12)	0.8173 (9)	0.1513 (8)	0.047 (4)*
N4	0.0891 (11)	0.9128 (9)	0.1517 (8)	0.042 (3)*
N5	−0.0730 (10)	0.9660 (10)	0.1522 (8)	0.048 (4)*
N6	−0.1093 (11)	0.8902 (10)	0.1577 (8)	0.045 (4)*
N7	−0.0421 (11)	0.4546 (11)	0.1332 (9)	0.057 (4)*
N8	0.1744 (11)	0.9180 (9)	0.1296 (8)	0.050 (4)*
N9	−0.1591 (12)	1.0285 (10)	0.1376 (9)	0.054 (4)*
Au1	−0.08065 (8)	0.75163 (4)	0.15985 (4)	0.0688 (14)
Au2	0.05463 (8)	0.70547 (4)	0.15425 (4)	0.0654 (13)
Au3	0.00799 (9)	0.93807 (4)	0.15472 (4)	0.0635 (15)
C11	−0.1394 (11)	0.5101 (19)	0.1398 (13)	0.088 (8)*
H11	−0.1424	0.4397	0.1510	0.106*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.125 (4)	0.0369 (3)	0.0492 (4)	0.0018 (5)	0.0270 (9)	0.0000 (2)
Au2	0.115 (4)	0.0336 (3)	0.0517 (4)	−0.0028 (5)	0.0247 (9)	0.0043 (2)
Au3	0.106 (5)	0.0399 (3)	0.0479 (4)	−0.0022 (6)	0.0222 (9)	−0.0001 (2)

Geometric parameters (Å, º) top

C1—N7	1.334 (16)	C24—H24A	0.9600
C1—N1	1.346 (15)	C24—H24B	0.9600
C1—C11	1.500 (17)	C24—H24C	0.9600
C2—N2	1.325 (15)	C25—H25A	0.9600
C2—N7	1.332 (17)	C25—H25B	0.9600
C2—C12	1.514 (17)	C25—H25C	0.9600
C3—N3	1.325 (18)	C26—H26A	0.9600
C3—N8	1.335 (16)	C26—H26B	0.9600
C3—C13	1.505 (17)	C26—H26C	0.9600
C4—N4	1.289 (18)	C31—C11	1.420 (18)
C4—N8	1.328 (18)	C31—H31A	0.9600
C4—C14	1.498 (15)	C31—H31B	0.9600
C5—N5	1.315 (17)	C31—H31C	0.9600
C5—N9	1.366 (19)	C32—H32A	0.9600
C5—C15	1.493 (16)	C32—H32B	0.9600
C6—N6	1.321 (17)	C32—H32C	0.9600
C6—N9	1.363 (15)	C33—H33A	0.9600
C6—C16	1.504 (16)	C33—H33B	0.9600
C12—C32	1.515 (16)	C33—H33C	0.9600
C12—C22	1.553 (18)	C34—H34A	0.9600
C12—H12	0.9800	C34—H34B	0.9600
C13—C33	1.50 (2)	C34—H34C	0.9600
C13—C23	1.509 (19)	C35—H35A	0.9600
C13—H13	0.9800	C35—H35B	0.9600
C14—C24	1.495 (16)	C35—H35C	0.9600
C14—C34	1.497 (19)	C36—H36A	0.9600
C14—H14	0.9800	C36—H36B	0.9600
C15—C35	1.45 (2)	C36—H36C	0.9600
C15—C25	1.486 (16)	N1—N2	1.373 (18)
C15—H15	0.9800	N1—Au1	2.040 (16)
C16—C36	1.495 (18)	N2—Au2	1.935 (18)
C16—C26	1.547 (17)	N3—N4	1.371 (14)
C16—H16	0.9800	N3—Au2	1.99 (2)
C21—C11	1.486 (18)	N4—Au3	2.01 (2)
C21—H21A	0.9600	N5—N6	1.367 (16)
C21—H21B	0.9600	N5—Au3	2.00 (2)
C21—H21C	0.9600	N6—Au1	2.005 (17)
C22—H22A	0.9600	Au1—Au2ⁱ	3.2600 (12)
C22—H22B	0.9600	Au1—Au3	3.334 (2)
C22—H22C	0.9600	Au1—Au2	3.361 (3)
C23—H23A	0.9600	Au2—Au1ⁱ	3.2600 (12)
C23—H23B	0.9600	Au2—Au3	3.3569 (14)
C23—H23C	0.9600	C11—H11	0.9800

N7—C1—N1	109.2 (15)	C11—C31—H31C	109.5
N7—C1—C11	123.6 (16)	H31A—C31—H31C	109.5
N1—C1—C11	127.1 (17)	H31B—C31—H31C	109.5
N2—C2—N7	112.3 (17)	C12—C32—H32A	109.5
N2—C2—C12	120.9 (18)	C12—C32—H32B	109.5
N7—C2—C12	126.5 (14)	H32A—C32—H32B	109.5
N3—C3—N8	111.8 (17)	C12—C32—H32C	109.5
N3—C3—C13	123.4 (16)	H32A—C32—H32C	109.5
N8—C3—C13	124.6 (18)	H32B—C32—H32C	109.5
N4—C4—N8	111.5 (14)	C13—C33—H33A	109.5
N4—C4—C14	124.9 (19)	C13—C33—H33B	109.5
N8—C4—C14	123.3 (18)	H33A—C33—H33B	109.5
N5—C5—N9	112.9 (16)	C13—C33—H33C	109.5
N5—C5—C15	123 (2)	H33A—C33—H33C	109.5
N9—C5—C15	124.4 (18)	H33B—C33—H33C	109.5
N6—C6—N9	112.6 (16)	C14—C34—H34A	109.5
N6—C6—C16	122.6 (14)	C14—C34—H34B	109.5
N9—C6—C16	124.7 (18)	H34A—C34—H34B	109.5
C2—C12—C32	112 (2)	C14—C34—H34C	109.5
C2—C12—C22	103 (2)	H34A—C34—H34C	109.5
C32—C12—C22	107.1 (18)	H34B—C34—H34C	109.5
C2—C12—H12	111.6	C15—C35—H35A	109.5
C32—C12—H12	111.6	C15—C35—H35B	109.5
C22—C12—H12	111.6	H35A—C35—H35B	109.5
C33—C13—C3	108 (2)	C15—C35—H35C	109.5
C33—C13—C23	124 (4)	H35A—C35—H35C	109.5
C3—C13—C23	105 (2)	H35B—C35—H35C	109.5
C33—C13—H13	106.3	C16—C36—H36A	109.5
C3—C13—H13	106.3	C16—C36—H36B	109.5
C23—C13—H13	106.3	H36A—C36—H36B	109.5
C24—C14—C34	115 (2)	C16—C36—H36C	109.5
C24—C14—C4	111.7 (14)	H36A—C36—H36C	109.5
C34—C14—C4	110.8 (18)	H36B—C36—H36C	109.5
C24—C14—H14	106.1	C1—N1—N2	107.9 (14)
C34—C14—H14	106.1	C1—N1—Au1	129.7 (16)
C4—C14—H14	106.1	N2—N1—Au1	122.0 (12)
C35—C15—C25	113 (3)	C2—N2—N1	104.8 (17)
C35—C15—C5	112 (2)	C2—N2—Au2	137.1 (19)
C25—C15—C5	110.1 (16)	N1—N2—Au2	117.9 (11)
C35—C15—H15	106.9	C3—N3—N4	104.3 (16)
C25—C15—H15	106.9	C3—N3—Au2	134.5 (11)
C5—C15—H15	106.9	N4—N3—Au2	120.9 (17)
C36—C16—C6	108.5 (17)	C4—N4—N3	108.1 (17)
C36—C16—C26	107 (3)	C4—N4—Au3	132.6 (12)
C6—C16—C26	112.2 (18)	N3—N4—Au3	118.7 (15)
C36—C16—H16	109.8	C5—N5—N6	106.3 (17)
C6—C16—H16	109.8	C5—N5—Au3	133.7 (15)
C26—C16—H16	109.8	N6—N5—Au3	119.9 (13)
C11—C21—H21A	109.5	C6—N6—N5	106.6 (14)
C11—C21—H21B	109.5	C6—N6—Au1	133.9 (13)
H21A—C21—H21B	109.5	N5—N6—Au1	118.9 (15)
C11—C21—H21C	109.5	C2—N7—C1	105.7 (14)
H21A—C21—H21C	109.5	C4—N8—C3	104.1 (18)
H21B—C21—H21C	109.5	C6—N9—C5	101.6 (18)
C12—C22—H22A	109.5	N6—Au1—N1	175.7 (5)
C12—C22—H22B	109.5	N6—Au1—Au2ⁱ	102.4 (4)
H22A—C22—H22B	109.5	N1—Au1—Au2ⁱ	81.6 (4)
C12—C22—H22C	109.5	N6—Au1—Au3	60.6 (7)
H22A—C22—H22C	109.5	N1—Au1—Au3	117.7 (7)
H22B—C22—H22C	109.5	Au2ⁱ—Au1—Au3	98.12 (5)
C13—C23—H23A	109.5	N6—Au1—Au2	120.8 (7)
C13—C23—H23B	109.5	N1—Au1—Au2	57.6 (7)
H23A—C23—H23B	109.5	Au2ⁱ—Au1—Au2	86.89 (6)
C13—C23—H23C	109.5	Au3—Au1—Au2	60.19 (4)
H23A—C23—H23C	109.5	N2—Au2—N3	176.3 (7)
H23B—C23—H23C	109.5	N2—Au2—Au1ⁱ	102.1 (4)
C14—C24—H24A	109.5	N3—Au2—Au1ⁱ	81.2 (4)
C14—C24—H24B	109.5	N2—Au2—Au3	121.8 (7)
H24A—C24—H24B	109.5	N3—Au2—Au3	60.0 (6)
C14—C24—H24C	109.5	Au1ⁱ—Au2—Au3	80.36 (3)
H24A—C24—H24C	109.5	N2—Au2—Au1	62.4 (7)
H24B—C24—H24C	109.5	N3—Au2—Au1	119.5 (6)
C15—C25—H25A	109.5	Au1ⁱ—Au2—Au1	89.00 (6)
C15—C25—H25B	109.5	Au3—Au2—Au1	59.51 (4)
H25A—C25—H25B	109.5	N5—Au3—N4	177.0 (5)
C15—C25—H25C	109.5	N5—Au3—Au1	60.5 (4)
H25A—C25—H25C	109.5	N4—Au3—Au1	120.7 (4)
H25B—C25—H25C	109.5	N5—Au3—Au2	120.7 (4)
C16—C26—H26A	109.5	N4—Au3—Au2	60.4 (4)
C16—C26—H26B	109.5	Au1—Au3—Au2	60.30 (4)
H26A—C26—H26B	109.5	C31—C11—C21	110 (3)
C16—C26—H26C	109.5	C31—C11—C1	116 (2)
H26A—C26—H26C	109.5	C21—C11—C1	119 (2)
H26B—C26—H26C	109.5	C31—C11—H11	103.6
C11—C31—H31A	109.5	C21—C11—H11	103.6
C11—C31—H31B	109.5	C1—C11—H11	103.6
H31A—C31—H31B	109.5

Symmetry code: (i) −x, y, −z+1/2.

(0.97GPa_Au3triazole-FORM-I) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.491 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6701 Å
a = 24.215 (5) Å	Cell parameters from 4823 reflections
b = 13.516 (3) Å	θ = 2.3–24.0°
c = 17.266 (4) Å	µ = 13.07 mm⁻¹
β = 98.70 (3)°	T = 293 K
V = 5586 (2) Å³	Block, colourless
Z = 8	0.08 × 0.08 × 0.05 mm

Data collection top

Bruker APEX-II CCD diffractometer	2086 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.000
φ and ω scans	θ_max = 26.5°, θ_min = 1.6°
Absorption correction: multi-scan SADABS	h = −12→8
T_min = 0.783, T_max = 1.000	k = 0→18
2409 measured reflections	l = 0→23
2409 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.134	H-atom parameters constrained
S = 1.10	w = 1/[σ²(F_o²) + (0.0757P)² + 78.9621P] where P = (F_o² + 2F_c²)/3
2409 reflections	(Δ/σ)_max = 0.001
165 parameters	Δρ_max = 0.94 e Å⁻³
68 restraints	Δρ_min = −1.04 e Å⁻³

Special details top

Experimental. Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The sample was collected, rotated 120 degrees and collected again. The data sets were merged in XPREP to produce the final data set. The values of _cell_measurement_reflns_used; _cell_measurement_theta_min; _cell_measurement_theta_max; _exptl_absorpt_correction_T_min; _exptl_absorpt_correction_T_max provide above are for the first orientation of the cell. The values for the second orientation are provided below cell_measurement_reflns_used 6125 cell_measurement_theta_min 2.68 cell_measurement_theta_max 26.15 exptl_absorpt_correction_T_min 0.8079 exptl_absorpt_correction_T_max 0.9633 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ..0.347 Note Low completeness due to shadowing of diffraction from the cell. PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ..33 Report Not all atoms could be refined anisotropically across all data sets so to remain consistent through-out all datasets only Au was refined anisotropically PLAT413_ALERT_2_B Short Inter XH3 .. XHn H21C .. H23B .. 1.94 Ang. Short inter-hydrogen distances are to be expected in a high-pressure study

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

	x	y	z	U_iso*/U_eq
C1	−0.0800 (9)	0.5247 (10)	0.1427 (9)	0.054 (4)*
C2	0.0069 (10)	0.4980 (9)	0.1392 (9)	0.048 (4)*
C3	0.1606 (10)	0.8258 (9)	0.1390 (10)	0.055 (4)*
C4	0.1279 (9)	0.9711 (8)	0.1388 (8)	0.040 (3)*
C5	−0.1018 (10)	1.0484 (9)	0.1406 (9)	0.050 (4)*
C6	−0.1582 (9)	0.9286 (10)	0.1511 (9)	0.052 (4)*
C12	0.0615 (11)	0.4478 (12)	0.1293 (9)	0.059 (5)*
H12	0.0930	0.4931	0.1439	0.071*
C13	0.1959 (13)	0.7359 (14)	0.1326 (13)	0.084 (7)*
H13	0.1849	0.6881	0.1701	0.101*
C14	0.1212 (13)	1.0809 (9)	0.1307 (8)	0.049 (4)*
H14	0.0905	1.1029	0.1576	0.058*
C15	−0.0747 (14)	1.1439 (11)	0.1268 (10)	0.063 (5)*
H15	−0.0394	1.1417	0.1630	0.075*
C16	−0.2111 (10)	0.8698 (11)	0.1520 (9)	0.056 (4)*
H16	−0.2037	0.8188	0.1926	0.067*
C21	−0.1746 (18)	0.516 (3)	0.0593 (18)	0.174 (17)*
H21A	−0.1515	0.5429	0.0238	0.261*
H21B	−0.2065	0.5582	0.0599	0.261*
H21C	−0.1868	0.4511	0.0424	0.261*
C22	0.060 (2)	0.4115 (19)	0.0448 (12)	0.116 (10)*
H22A	0.0939	0.3762	0.0407	0.174*
H22B	0.0568	0.4672	0.0099	0.174*
H22C	0.0287	0.3684	0.0310	0.174*
C23	0.180 (3)	0.690 (2)	0.0542 (15)	0.145 (14)*
H23A	0.1400	0.6855	0.0425	0.217*
H23B	0.1960	0.6251	0.0541	0.217*
H23C	0.1937	0.7301	0.0153	0.217*
C24	0.1084 (18)	1.1076 (12)	0.0445 (8)	0.059 (5)*
H24A	0.0750	1.0744	0.0212	0.088*
H24B	0.1390	1.0876	0.0186	0.088*
H24C	0.1033	1.1779	0.0392	0.088*
C25	−0.0572 (19)	1.1532 (15)	0.0506 (11)	0.070 (5)*
H25A	−0.0284	1.1058	0.0460	0.105*
H25B	−0.0432	1.2188	0.0448	0.105*
H25C	−0.0885	1.1413	0.0105	0.105*
C26	−0.2257 (17)	0.8189 (17)	0.0734 (11)	0.082 (7)*
H26A	−0.2099	0.8552	0.0343	0.123*
H26B	−0.2656	0.8162	0.0593	0.123*
H26C	−0.2109	0.7529	0.0768	0.123*
C31	−0.1674 (18)	0.561 (2)	0.1976 (18)	0.131 (11)*
H31A	−0.1395	0.5764	0.2416	0.196*
H31B	−0.1956	0.5199	0.2143	0.196*
H31C	−0.1842	0.6217	0.1761	0.196*
C32	0.069 (2)	0.3566 (16)	0.1785 (15)	0.108 (9)*
H32A	0.0766	0.3748	0.2329	0.163*
H32B	0.0996	0.3186	0.1650	0.163*
H32C	0.0354	0.3177	0.1694	0.163*
C33	0.2556 (14)	0.7569 (19)	0.1594 (16)	0.102 (9)*
H33A	0.2604	0.7803	0.2125	0.152*
H33B	0.2683	0.8065	0.1264	0.152*
H33C	0.2770	0.6975	0.1568	0.152*
C34	0.1736 (14)	1.1341 (16)	0.1636 (13)	0.084 (7)*
H34A	0.1813	1.1233	0.2192	0.126*
H34B	0.1691	1.2036	0.1533	0.126*
H34C	0.2041	1.1094	0.1396	0.126*
C35	−0.106 (3)	1.221 (2)	0.158 (2)	0.171 (17)*
H35A	−0.1097	1.2054	0.2114	0.257*
H35B	−0.1420	1.2268	0.1274	0.257*
H35C	−0.0861	1.2827	0.1571	0.257*
C36	−0.2577 (14)	0.9326 (18)	0.1704 (15)	0.098 (8)*
H36A	−0.2472	0.9631	0.2207	0.147*
H36B	−0.2903	0.8924	0.1714	0.147*
H36C	−0.2658	0.9829	0.1311	0.147*
N1	−0.0541 (10)	0.6131 (9)	0.1527 (8)	0.054 (4)*
N2	0.0022 (10)	0.5945 (7)	0.1508 (6)	0.037 (3)*
N3	0.1079 (10)	0.8173 (7)	0.1508 (7)	0.039 (3)*
N4	0.0866 (9)	0.9111 (8)	0.1505 (7)	0.039 (3)*
N5	−0.0723 (9)	0.9679 (8)	0.1529 (7)	0.044 (3)*
N6	−0.1071 (10)	0.8893 (8)	0.1589 (7)	0.044 (3)*
N7	−0.0422 (10)	0.4539 (10)	0.1342 (8)	0.060 (4)*
N8	0.1739 (10)	0.9208 (8)	0.1313 (7)	0.049 (3)*
N9	−0.1564 (10)	1.0285 (8)	0.1409 (7)	0.047 (3)*
Au1	−0.08058 (7)	0.75115 (4)	0.16018 (3)	0.0632 (11)
Au2	0.05550 (7)	0.70535 (4)	0.15416 (3)	0.0619 (11)
Au3	0.00809 (7)	0.93875 (4)	0.15453 (3)	0.0636 (12)
C11	−0.1421 (10)	0.5109 (18)	0.1391 (13)	0.102 (9)*
H11	−0.1453	0.4411	0.1531	0.122*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.112 (3)	0.0350 (3)	0.0467 (3)	0.0035 (5)	0.0233 (7)	0.00108 (19)
Au2	0.108 (3)	0.0308 (3)	0.0497 (3)	−0.0020 (4)	0.0221 (7)	0.00362 (19)
Au3	0.110 (4)	0.0372 (3)	0.0460 (3)	−0.0015 (5)	0.0203 (8)	−0.0004 (2)

Geometric parameters (Å, º) top

C1—N1	1.347 (15)	C24—H24B	0.9600
C1—N7	1.348 (15)	C24—H24C	0.9600
C1—C11	1.507 (17)	C25—H25A	0.9600
C2—N7	1.321 (16)	C25—H25B	0.9600
C2—N2	1.327 (13)	C25—H25C	0.9600
C2—C12	1.518 (17)	C26—H26A	0.9600
C3—N3	1.330 (17)	C26—H26B	0.9600
C3—N8	1.334 (15)	C26—H26C	0.9600
C3—C13	1.500 (16)	C31—C11	1.433 (17)
C4—N4	1.326 (17)	C31—H31A	0.9600
C4—N8	1.329 (18)	C31—H31B	0.9600
C4—C14	1.498 (13)	C31—H31C	0.9600
C5—N5	1.301 (16)	C32—H32A	0.9600
C5—N9	1.351 (18)	C32—H32B	0.9600
C5—C15	1.482 (16)	C32—H32C	0.9600
C6—N6	1.333 (16)	C33—H33A	0.9600
C6—N9	1.363 (14)	C33—H33B	0.9600
C6—C16	1.511 (16)	C33—H33C	0.9600
C12—C32	1.493 (16)	C34—H34A	0.9600
C12—C22	1.535 (17)	C34—H34B	0.9600
C12—H12	0.9800	C34—H34C	0.9600
C13—C33	1.477 (19)	C35—H35A	0.9600
C13—C23	1.485 (18)	C35—H35B	0.9600
C13—H13	0.9800	C35—H35C	0.9600
C14—C34	1.493 (19)	C36—H36A	0.9600
C14—C24	1.517 (15)	C36—H36B	0.9600
C14—H14	0.9800	C36—H36C	0.9600
C15—C35	1.439 (19)	N1—N2	1.393 (18)
C15—C25	1.448 (16)	N1—Au1	1.984 (15)
C15—H15	0.9800	N2—Au2	1.972 (16)
C16—C36	1.484 (18)	N3—N4	1.369 (14)
C16—C26	1.515 (16)	N3—Au2	1.980 (18)
C16—H16	0.9800	N4—Au3	1.95 (2)
C21—C11	1.481 (18)	N5—N6	1.370 (16)
C21—H21A	0.9600	N5—Au3	1.98 (2)
C21—H21B	0.9600	N6—Au1	1.974 (15)
C21—H21C	0.9600	Au1—Au2ⁱ	3.2309 (11)
C22—H22A	0.9600	Au1—Au3	3.3336 (17)
C22—H22B	0.9600	Au1—Au2	3.370 (2)
C22—H22C	0.9600	Au2—Au1ⁱ	3.2309 (11)
C23—H23A	0.9600	Au2—Au3	3.3575 (12)
C23—H23B	0.9600	Au3—Au3ⁱ	3.3784 (13)
C23—H23C	0.9600	C11—H11	0.9800
C24—H24A	0.9600

N1—C1—N7	109.5 (15)	H31B—C31—H31C	109.5
N1—C1—C11	123.8 (17)	C12—C32—H32A	109.5
N7—C1—C11	126.7 (15)	C12—C32—H32B	109.5
N7—C2—N2	110.9 (16)	H32A—C32—H32B	109.5
N7—C2—C12	125.6 (13)	C12—C32—H32C	109.5
N2—C2—C12	123.5 (17)	H32A—C32—H32C	109.5
N3—C3—N8	110.6 (15)	H32B—C32—H32C	109.5
N3—C3—C13	120.8 (15)	C13—C33—H33A	109.5
N8—C3—C13	128.6 (18)	C13—C33—H33B	109.5
N4—C4—N8	111.4 (12)	H33A—C33—H33B	109.5
N4—C4—C14	123.1 (17)	C13—C33—H33C	109.5
N8—C4—C14	125.4 (16)	H33A—C33—H33C	109.5
N5—C5—N9	110.2 (15)	H33B—C33—H33C	109.5
N5—C5—C15	120.6 (18)	C14—C34—H34A	109.5
N9—C5—C15	129.2 (17)	C14—C34—H34B	109.5
N6—C6—N9	111.1 (15)	H34A—C34—H34B	109.5
N6—C6—C16	124.4 (13)	C14—C34—H34C	109.5
N9—C6—C16	124.5 (17)	H34A—C34—H34C	109.5
C32—C12—C2	110 (2)	H34B—C34—H34C	109.5
C32—C12—C22	105.1 (17)	C15—C35—H35A	109.5
C2—C12—C22	111 (2)	C15—C35—H35B	109.5
C32—C12—H12	110.4	H35A—C35—H35B	109.5
C2—C12—H12	110.4	C15—C35—H35C	109.5
C22—C12—H12	110.4	H35A—C35—H35C	109.5
C33—C13—C23	118 (3)	H35B—C35—H35C	109.5
C33—C13—C3	111.2 (18)	C16—C36—H36A	109.5
C23—C13—C3	109 (2)	C16—C36—H36B	109.5
C33—C13—H13	105.7	H36A—C36—H36B	109.5
C23—C13—H13	105.7	C16—C36—H36C	109.5
C3—C13—H13	105.7	H36A—C36—H36C	109.5
C34—C14—C4	111.6 (17)	H36B—C36—H36C	109.5
C34—C14—C24	107 (2)	C1—N1—N2	106.0 (14)
C4—C14—C24	109.3 (11)	C1—N1—Au1	133.9 (16)
C34—C14—H14	109.6	N2—N1—Au1	119.9 (11)
C4—C14—H14	109.6	C2—N2—N1	106.7 (16)
C24—C14—H14	109.6	C2—N2—Au2	132.9 (17)
C35—C15—C25	121 (2)	N1—N2—Au2	120.1 (9)
C35—C15—C5	108 (2)	C3—N3—N4	106.7 (14)
C25—C15—C5	114.8 (15)	C3—N3—Au2	134.9 (10)
C35—C15—H15	103.6	N4—N3—Au2	117.8 (15)
C25—C15—H15	103.6	C4—N4—N3	106.0 (15)
C5—C15—H15	103.6	C4—N4—Au3	130.6 (10)
C36—C16—C6	112.0 (15)	N3—N4—Au3	123.0 (13)
C36—C16—C26	112 (2)	C5—N5—N6	109.4 (17)
C6—C16—C26	108.2 (17)	C5—N5—Au3	133.0 (14)
C36—C16—H16	108.3	N6—N5—Au3	117.3 (12)
C6—C16—H16	108.3	C6—N6—N5	104.8 (12)
C26—C16—H16	108.3	C6—N6—Au1	132.3 (12)
C11—C21—H21A	109.5	N5—N6—Au1	122.1 (15)
C11—C21—H21B	109.5	C2—N7—C1	107.0 (13)
H21A—C21—H21B	109.5	C4—N8—C3	105.3 (16)
C11—C21—H21C	109.5	C5—N9—C6	104.4 (16)
H21A—C21—H21C	109.5	N6—Au1—N1	175.6 (5)
H21B—C21—H21C	109.5	N6—Au1—Au2ⁱ	101.8 (3)
C12—C22—H22A	109.5	N1—Au1—Au2ⁱ	82.5 (4)
C12—C22—H22B	109.5	N6—Au1—Au3	59.3 (6)
H22A—C22—H22B	109.5	N1—Au1—Au3	119.9 (6)
C12—C22—H22C	109.5	Au2ⁱ—Au1—Au3	98.60 (4)
H22A—C22—H22C	109.5	N6—Au1—Au2	119.4 (6)
H22B—C22—H22C	109.5	N1—Au1—Au2	59.9 (6)
C13—C23—H23A	109.5	Au2ⁱ—Au1—Au2	87.57 (5)
C13—C23—H23B	109.5	Au3—Au1—Au2	60.11 (4)
H23A—C23—H23B	109.5	N2—Au2—N3	176.7 (5)
C13—C23—H23C	109.5	N2—Au2—Au1ⁱ	101.5 (3)
H23A—C23—H23C	109.5	N3—Au2—Au1ⁱ	81.8 (3)
H23B—C23—H23C	109.5	N2—Au2—Au3	119.5 (6)
C14—C24—H24A	109.5	N3—Au2—Au3	60.2 (5)
C14—C24—H24B	109.5	Au1ⁱ—Au2—Au3	80.28 (2)
H24A—C24—H24B	109.5	N2—Au2—Au1	60.2 (6)
C14—C24—H24C	109.5	N3—Au2—Au1	119.6 (5)
H24A—C24—H24C	109.5	Au1ⁱ—Au2—Au1	88.40 (5)
H24B—C24—H24C	109.5	Au3—Au2—Au1	59.41 (4)
C15—C25—H25A	109.5	N4—Au3—N5	177.1 (5)
C15—C25—H25B	109.5	N4—Au3—Au1	119.4 (3)
H25A—C25—H25B	109.5	N5—Au3—Au1	61.1 (3)
C15—C25—H25C	109.5	N4—Au3—Au2	59.0 (3)
H25A—C25—H25C	109.5	N5—Au3—Au2	121.5 (4)
H25B—C25—H25C	109.5	Au1—Au3—Au2	60.48 (4)
C16—C26—H26A	109.5	N4—Au3—Au3ⁱ	107.0 (4)
C16—C26—H26B	109.5	N5—Au3—Au3ⁱ	75.8 (3)
H26A—C26—H26B	109.5	Au1—Au3—Au3ⁱ	78.53 (4)
C16—C26—H26C	109.5	Au2—Au3—Au3ⁱ	95.28 (2)
H26A—C26—H26C	109.5	C31—C11—C21	114 (3)
H26B—C26—H26C	109.5	C31—C11—C1	116 (2)
C11—C31—H31A	109.5	C21—C11—C1	115 (2)
C11—C31—H31B	109.5	C31—C11—H11	103.0
H31A—C31—H31B	109.5	C21—C11—H11	103.0
C11—C31—H31C	109.5	C1—C11—H11	103.0
H31A—C31—H31C	109.5

Symmetry code: (i) −x, y, −z+1/2.

(1.69GPa_Au3triazole-FORM-I) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

0.5(C₄₈H₈₄Au₆N₁₈)	F(000) = 3888
M_r = 1047.57	D_x = 2.641 Mg m⁻³
Monoclinic, P2₁/n	Synchrotron radiation, λ = 0.6701 Å
a = 23.765 (5) Å	Cell parameters from 9209 reflections
b = 13.396 (3) Å	θ = 2.7–29.6°
c = 16.789 (3) Å	µ = 13.85 mm⁻¹
β = 99.58 (3)°	T = 293 K
V = 5270.2 (18) Å³	Block, colourless
Z = 8	0.08 × 0.08 × 0.05 mm

Data collection top

Bruker APEX-II CCD diffractometer	6249 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.000
φ and ω scans	θ_max = 28.7°, θ_min = 1.8°
Absorption correction: multi-scan SADABS	h = 0→33
T_min = 0.809, T_max = 0.971	k = −15→0
8498 measured reflections	l = −21→20
8498 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.056	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.203	H-atom parameters constrained
S = 1.11	w = 1/[σ²(F_o²) + (0.0985P)² + 68.088P] where P = (F_o² + 2F_c²)/3
8498 reflections	(Δ/σ)_max = 0.001
342 parameters	Δρ_max = 2.18 e Å⁻³
114 restraints	Δρ_min = −1.82 e Å⁻³

Special details top

Experimental. Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The sample was collected, rotated 120 degrees and collected again. The data sets were merged in XPREP to produce the final data set. The values of _cell_measurement_reflns_used; _cell_measurement_theta_min; _cell_measurement_theta_max; _exptl_absorpt_correction_T_min; _exptl_absorpt_correction_T_max provide above are for the first orientation of the cell. The values for the second orientation are provided below cell_measurement_reflns_used 8790 cell_measurement_theta_min 2.73 cell_measurement_theta_max 26.17 exptl_absorpt_correction_T_min 0.7929 exptl_absorpt_correction_T_max 0.9722 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ..0.524 Note Low completeness due to shadowing of diffraction from the cell PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ..66 Report Not all atoms could be refined anisotropically across all data sets so to remain consistent through-out all datasets only Au was refined anisotropically PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem···C Check Symmetry has been checked extensively and discussed through-out the paper. PLAT413_ALERT_2_B Short Inter XH3 .. XHn H25C .. H32E .. 1.95 Ang. Short inter-hydrogen distances are to be expected in a high-pressure study

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

	x	y	z	U_iso*/U_eq
C1	−0.0794 (6)	0.5375 (12)	0.1426 (12)	0.068 (5)*
C1B	0.0806 (5)	0.5165 (12)	0.3593 (11)	0.061 (5)*
C2	0.0068 (5)	0.5032 (10)	0.1421 (9)	0.043 (3)*
C2B	−0.0064 (5)	0.4925 (11)	0.3608 (10)	0.053 (4)*
C3	0.1706 (6)	0.8335 (11)	0.1464 (12)	0.064 (5)*
C3B	−0.1609 (5)	0.8286 (11)	0.3653 (10)	0.054 (4)*
C4	0.1368 (5)	0.9798 (9)	0.1384 (9)	0.046 (4)*
C4B	−0.1279 (5)	0.9736 (9)	0.3653 (9)	0.042 (3)*
C5	−0.1014 (6)	1.0582 (13)	0.1313 (12)	0.068 (5)*
C5B	0.1088 (5)	1.0455 (10)	0.3578 (10)	0.050 (4)*
C6	−0.1579 (5)	0.9419 (11)	0.1529 (10)	0.050 (4)*
C6B	0.1648 (5)	0.9234 (10)	0.3511 (9)	0.044 (3)*
C11	−0.1424 (7)	0.530 (2)	0.1418 (14)	0.108 (9)*
H11	−0.1429	0.4634	0.1655	0.130*
C11B	0.1441 (6)	0.5012 (17)	0.3619 (11)	0.073 (6)*
H11B	0.1507	0.4300	0.3540	0.087*
C12	0.0612 (6)	0.4486 (13)	0.1332 (10)	0.054 (4)*
H12	0.0933	0.4907	0.1572	0.064*
C12B	−0.0633 (6)	0.4445 (13)	0.3686 (10)	0.057 (4)*
H12B	−0.0937	0.4933	0.3523	0.068*
C13	0.2087 (7)	0.7437 (13)	0.1486 (13)	0.069 (6)*
H13	0.2022	0.6995	0.1928	0.083*
C13B	−0.1986 (8)	0.7404 (15)	0.3730 (14)	0.081 (7)*
H13B	−0.1846	0.6895	0.3392	0.097*
C14	0.1305 (6)	1.0896 (10)	0.1319 (9)	0.047 (4)*
H14	0.0995	1.1089	0.1607	0.057*
C14B	−0.1193 (6)	1.0841 (10)	0.3710 (9)	0.048 (4)*
H14B	−0.0896	1.1035	0.3400	0.057*
C15	−0.0771 (11)	1.1562 (16)	0.1133 (17)	0.107 (9)*
H15	−0.0441	1.1540	0.1568	0.128*
C15B	0.0857 (8)	1.1477 (13)	0.3673 (11)	0.069 (5)*
H15B	0.1161	1.1973	0.3680	0.083*
C16	−0.2101 (6)	0.8832 (13)	0.1606 (12)	0.063 (5)*
H16	−0.2008	0.8380	0.2069	0.075*
C16B	0.2176 (6)	0.8625 (13)	0.3553 (11)	0.060 (5)*
H16B	0.2112	0.8101	0.3141	0.072*
C21	−0.1737 (12)	0.507 (3)	0.0629 (16)	0.147 (14)*
H21A	−0.1732	0.5635	0.0280	0.221*
H21B	−0.2124	0.4907	0.0673	0.221*
H21C	−0.1563	0.4509	0.0409	0.221*
C21B	0.1691 (10)	0.557 (2)	0.2999 (15)	0.108 (9)*
H21D	0.1650	0.5189	0.2509	0.162*
H21E	0.2089	0.5691	0.3191	0.162*
H21F	0.1497	0.6199	0.2894	0.162*
C22	0.0652 (12)	0.435 (2)	0.0436 (12)	0.117 (10)*
H22A	0.0919	0.3823	0.0380	0.175*
H22B	0.0779	0.4957	0.0224	0.175*
H22C	0.0283	0.4172	0.0142	0.175*
C22B	−0.0638 (13)	0.416 (3)	0.4550 (14)	0.132 (12)*
H22D	−0.0965	0.3746	0.4580	0.198*
H22E	−0.0656	0.4749	0.4868	0.198*
H22F	−0.0296	0.3793	0.4755	0.198*
C23	0.1937 (14)	0.692 (3)	0.072 (2)	0.138 (12)*
H23A	0.1539	0.6751	0.0640	0.207*
H23B	0.2159	0.6318	0.0733	0.207*
H23C	0.2014	0.7341	0.0293	0.207*
C23B	−0.1878 (15)	0.700 (3)	0.448 (2)	0.149 (14)*
H23D	−0.1537	0.7296	0.4775	0.223*
H23E	−0.1828	0.6297	0.4440	0.223*
H23F	−0.2193	0.7138	0.4755	0.223*
C24	0.1125 (9)	1.1186 (18)	0.0433 (11)	0.081 (6)*
H24A	0.1164	1.1895	0.0375	0.122*
H24B	0.0734	1.0998	0.0256	0.122*
H24C	0.1364	1.0849	0.0110	0.122*
C24B	−0.0996 (9)	1.1092 (17)	0.4604 (10)	0.078 (6)*
H24D	−0.1189	1.0666	0.4931	0.116*
H24E	−0.1084	1.1776	0.4700	0.116*
H24F	−0.0592	1.0990	0.4740	0.116*
C25	−0.1033 (19)	1.244 (3)	0.142 (3)	0.26 (3)*
H25A	−0.1268	1.2249	0.1807	0.386*
H25B	−0.1264	1.2772	0.0972	0.386*
H25C	−0.0740	1.2891	0.1670	0.386*
C25B	0.0613 (11)	1.155 (2)	0.4413 (14)	0.109 (9)*
H25D	0.0508	1.2232	0.4492	0.163*
H25E	0.0890	1.1338	0.4863	0.163*
H25F	0.0281	1.1135	0.4369	0.163*
C26	−0.2270 (9)	0.8225 (19)	0.0874 (13)	0.082 (7)*
H26A	−0.2570	0.7775	0.0956	0.123*
H26B	−0.1948	0.7850	0.0764	0.123*
H26C	−0.2404	0.8655	0.0425	0.123*
C26B	0.2315 (10)	0.816 (2)	0.4361 (14)	0.090 (7)*
H26D	0.2338	0.8663	0.4770	0.135*
H26E	0.2676	0.7820	0.4407	0.135*
H26F	0.2023	0.7685	0.4430	0.135*
C31	−0.1670 (8)	0.5839 (17)	0.2022 (12)	0.075 (6)*
H31A	−0.1423	0.6378	0.2229	0.112*
H31B	−0.1717	0.5394	0.2455	0.112*
H31C	−0.2036	0.6101	0.1783	0.112*
C31B	0.1752 (11)	0.529 (3)	0.4418 (15)	0.131 (12)*
H31D	0.2151	0.5147	0.4445	0.196*
H31E	0.1605	0.4922	0.4827	0.196*
H31F	0.1704	0.5995	0.4504	0.196*
C32	0.0656 (9)	0.3528 (15)	0.1789 (14)	0.082 (7)*
H32A	0.0502	0.3614	0.2279	0.124*
H32B	0.1050	0.3334	0.1919	0.124*
H32C	0.0445	0.3019	0.1465	0.124*
C32B	−0.0738 (10)	0.3562 (16)	0.3144 (14)	0.090 (7)*
H32D	−0.0547	0.2990	0.3408	0.135*
H32E	−0.0594	0.3693	0.2653	0.135*
H32F	−0.1140	0.3434	0.3021	0.135*
C33	0.2703 (8)	0.774 (2)	0.161 (2)	0.129 (12)*
H33A	0.2923	0.7241	0.1397	0.193*
H33B	0.2841	0.7824	0.2179	0.193*
H33C	0.2739	0.8366	0.1340	0.193*
C33B	−0.2577 (8)	0.757 (2)	0.3336 (18)	0.109 (9)*
H33D	−0.2812	0.7034	0.3472	0.163*
H33E	−0.2593	0.7589	0.2761	0.163*
H33F	−0.2712	0.8191	0.3517	0.163*
C34	0.1824 (8)	1.1435 (16)	0.1697 (13)	0.072 (6)*
H34A	0.1953	1.1172	0.2229	0.107*
H34B	0.1739	1.2132	0.1735	0.107*
H34C	0.2118	1.1351	0.1374	0.107*
C34B	−0.1735 (8)	1.1376 (16)	0.3381 (14)	0.079 (6)*
H34D	−0.1856	1.1190	0.2827	0.118*
H34E	−0.1671	1.2083	0.3416	0.118*
H34F	−0.2025	1.1197	0.3690	0.118*
C35	−0.0446 (12)	1.157 (3)	0.0467 (18)	0.137 (12)*
H35A	−0.0456	1.0911	0.0231	0.206*
H35B	−0.0057	1.1748	0.0667	0.206*
H35C	−0.0611	1.2038	0.0065	0.206*
C35B	0.0380 (11)	1.172 (2)	0.3041 (17)	0.142 (12)*
H35D	0.0172	1.1121	0.2870	0.213*
H35E	0.0521	1.2010	0.2590	0.213*
H35F	0.0133	1.2185	0.3246	0.213*
C36	−0.2560 (8)	0.9504 (17)	0.1760 (13)	0.078 (6)*
H36A	−0.2576	1.0073	0.1409	0.117*
H36B	−0.2486	0.9721	0.2312	0.117*
H36C	−0.2918	0.9156	0.1658	0.117*
C36B	0.2653 (8)	0.9286 (16)	0.3391 (13)	0.072 (6)*
H36D	0.2528	0.9674	0.2913	0.108*
H36E	0.2974	0.8884	0.3313	0.108*
H36F	0.2763	0.9725	0.3842	0.108*
N1	−0.0520 (5)	0.6242 (10)	0.1539 (8)	0.044 (3)*
N1B	0.0555 (5)	0.6084 (10)	0.3499 (8)	0.044 (3)*
N2	0.0049 (4)	0.6017 (9)	0.1518 (7)	0.038 (3)*
N2B	−0.0016 (5)	0.5885 (10)	0.3507 (8)	0.047 (3)*
N3	0.1153 (5)	0.8240 (9)	0.1520 (8)	0.042 (3)*
N3B	−0.1081 (4)	0.8187 (9)	0.3543 (7)	0.042 (3)*
N4	0.0944 (4)	0.9197 (9)	0.1511 (7)	0.038 (3)*
N4B	−0.0865 (4)	0.9130 (9)	0.3510 (7)	0.037 (3)*
N5	−0.0698 (5)	0.9776 (10)	0.1462 (8)	0.050 (3)*
N5B	0.0766 (5)	0.9635 (9)	0.3474 (8)	0.049 (3)*
N6	−0.1062 (5)	0.9026 (10)	0.1607 (8)	0.049 (3)*
N6B	0.1127 (4)	0.8844 (10)	0.3428 (8)	0.044 (3)*
N7	−0.0441 (5)	0.4600 (11)	0.1359 (9)	0.055 (4)*
N7B	0.0426 (5)	0.4447 (10)	0.3679 (8)	0.048 (3)*
N8	0.1848 (5)	0.9287 (10)	0.1373 (9)	0.053 (4)*
N8B	−0.1756 (5)	0.9249 (10)	0.3720 (9)	0.053 (3)*
N9	−0.1570 (6)	1.0402 (12)	0.1360 (10)	0.066 (4)*
N9B	0.1646 (5)	1.0231 (11)	0.3613 (9)	0.057 (4)*
Au1	−0.07735 (3)	0.76304 (6)	0.16173 (4)	0.04822 (19)
Au1B	0.08385 (2)	0.74529 (5)	0.34246 (4)	0.04295 (18)
Au2	0.06067 (2)	0.71167 (5)	0.15602 (4)	0.04148 (18)
Au2B	−0.05536 (2)	0.70378 (5)	0.34964 (4)	0.04238 (18)
Au3	0.01231 (2)	0.94762 (5)	0.15134 (4)	0.04577 (19)
Au3B	−0.00537 (2)	0.93622 (5)	0.34541 (4)	0.04159 (18)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0484 (3)	0.0480 (6)	0.0510 (5)	0.0137 (3)	0.0164 (3)	0.0037 (3)
Au1B	0.0433 (3)	0.0376 (5)	0.0495 (4)	−0.0040 (2)	0.0124 (3)	−0.0006 (2)
Au2	0.0426 (3)	0.0314 (5)	0.0524 (4)	0.0003 (2)	0.0136 (3)	0.0027 (2)
Au2B	0.0424 (3)	0.0323 (5)	0.0544 (5)	0.0013 (2)	0.0139 (3)	−0.0006 (2)
Au3	0.0407 (3)	0.0384 (5)	0.0583 (5)	0.0056 (2)	0.0085 (3)	−0.0030 (2)
Au3B	0.0351 (3)	0.0385 (5)	0.0519 (4)	−0.0032 (2)	0.0093 (3)	−0.0003 (2)

Geometric parameters (Å, º) top

C1—N1	1.330 (15)	C23—H23C	0.9600
C1—N7	1.351 (15)	C23B—H23D	0.9600
C1—C11	1.497 (15)	C23B—H23E	0.9600
C1B—N7B	1.344 (14)	C23B—H23F	0.9600
C1B—N1B	1.365 (14)	C24—H24A	0.9600
C1B—C11B	1.518 (14)	C24—H24B	0.9600
C2—N7	1.330 (14)	C24—H24C	0.9600
C2—N2	1.331 (14)	C24B—H24D	0.9600
C2—C12	1.514 (14)	C24B—H24E	0.9600
C2B—N2B	1.304 (14)	C24B—H24F	0.9600
C2B—N7B	1.318 (14)	C25—H25A	0.9600
C2B—C12B	1.522 (14)	C25—H25B	0.9600
C3—N8	1.333 (15)	C25—H25C	0.9600
C3—N3	1.338 (14)	C25B—H25D	0.9600
C3—C13	1.503 (15)	C25B—H25E	0.9600
C3B—N3B	1.305 (13)	C25B—H25F	0.9600
C3B—N8B	1.345 (14)	C26—H26A	0.9600
C3B—C13B	1.500 (15)	C26—H26B	0.9600
C4—N8	1.334 (14)	C26—H26C	0.9600
C4—N4	1.334 (13)	C26B—H26D	0.9600
C4—C14	1.480 (14)	C26B—H26E	0.9600
C4B—N4B	1.329 (13)	C26B—H26F	0.9600
C4B—N8B	1.330 (14)	C31—H31A	0.9600
C4B—C14B	1.495 (14)	C31—H31B	0.9600
C5—N5	1.314 (15)	C31—H31C	0.9600
C5—N9	1.359 (15)	C31B—H31D	0.9600
C5—C15	1.485 (16)	C31B—H31E	0.9600
C5B—N5B	1.333 (14)	C31B—H31F	0.9600
C5B—N9B	1.351 (14)	C32—H32A	0.9600
C5B—C15B	1.492 (15)	C32—H32B	0.9600
C6—N6	1.324 (14)	C32—H32C	0.9600
C6—N9	1.348 (15)	C32B—H32D	0.9600
C6—C16	1.492 (15)	C32B—H32E	0.9600
C6B—N6B	1.329 (13)	C32B—H32F	0.9600
C6B—N9B	1.347 (14)	C33—H33A	0.9600
C6B—C16B	1.489 (14)	C33—H33B	0.9600
C11—C21	1.440 (17)	C33—H33C	0.9600
C11—C31	1.445 (16)	C33B—H33D	0.9600
C11—H11	0.9800	C33B—H33E	0.9600
C11B—C31B	1.469 (17)	C33B—H33F	0.9600
C11B—C21B	1.486 (17)	C34—H34A	0.9600
C11B—H11B	0.9800	C34—H34B	0.9600
C12—C32	1.490 (16)	C34—H34C	0.9600
C12—C22	1.535 (16)	C34B—H34D	0.9600
C12—H12	0.9800	C34B—H34E	0.9600
C12B—C32B	1.488 (16)	C34B—H34F	0.9600
C12B—C22B	1.502 (17)	C35—H35A	0.9600
C12B—H12B	0.9800	C35—H35B	0.9600
C13—C23	1.45 (4)	C35—H35C	0.9600
C13—C33	1.502 (17)	C35B—H35D	0.9600
C13—H13	0.9800	C35B—H35E	0.9600
C13B—C23B	1.35 (4)	C35B—H35F	0.9600
C13B—C33B	1.466 (16)	C36—H36A	0.9600
C13B—H13B	0.9800	C36—H36B	0.9600
C14—C34	1.479 (15)	C36—H36C	0.9600
C14—C24	1.529 (15)	C36B—H36D	0.9600
C14—H14	0.9800	C36B—H36E	0.9600
C14B—C34B	1.495 (15)	C36B—H36F	0.9600
C14B—C24B	1.533 (15)	N1—N2	1.393 (12)
C14B—H14B	0.9800	N1—Au1	1.966 (13)
C15—C25	1.453 (19)	N1B—N2B	1.384 (13)
C15—C35	1.462 (18)	N1B—Au1B	1.965 (13)
C15—H15	0.9800	N2—Au2	1.974 (11)
C15B—C35B	1.455 (17)	N2B—Au2B	2.003 (13)
C15B—C25B	1.459 (17)	N3—N4	1.373 (13)
C15B—H15B	0.9800	N3—Au2	1.997 (12)
C16—C26	1.47 (3)	N3B—N4B	1.369 (13)
C16—C36	1.471 (16)	N3B—Au2B	1.995 (12)
C16—H16	0.9800	N4—Au3	1.988 (11)
C16B—C26B	1.48 (3)	N4B—Au3B	1.970 (10)
C16B—C36B	1.498 (16)	N5—N6	1.372 (14)
C16B—H16B	0.9800	N5—Au3	1.981 (12)
C21—H21A	0.9600	N5B—N6B	1.374 (13)
C21—H21B	0.9600	N5B—Au3B	1.978 (12)
C21—H21C	0.9600	N6—Au1	1.990 (14)
C21B—H21D	0.9600	N6B—Au1B	1.986 (13)
C21B—H21E	0.9600	Au1—Au2B	3.2105 (11)
C21B—H21F	0.9600	Au1—Au3	3.2876 (11)
C22—H22A	0.9600	Au1—Au2	3.3685 (11)
C22—H22B	0.9600	Au1B—Au2	3.1192 (11)
C22—H22C	0.9600	Au1B—Au3B	3.3279 (10)
C22B—H22D	0.9600	Au1B—Au2B	3.3766 (11)
C22B—H22E	0.9600	Au2—Au3	3.3598 (11)
C22B—H22F	0.9600	Au2B—Au3B	3.3377 (11)
C23—H23A	0.9600	Au3—Au3B	3.3573 (13)
C23—H23B	0.9600

N1—C1—N7	112.8 (12)	C16B—C26B—H26F	109.5
N1—C1—C11	121.6 (15)	H26D—C26B—H26F	109.5
N7—C1—C11	125.6 (16)	H26E—C26B—H26F	109.5
N7B—C1B—N1B	111.7 (12)	C11—C31—H31A	109.5
N7B—C1B—C11B	125.7 (14)	C11—C31—H31B	109.5
N1B—C1B—C11B	122.6 (13)	H31A—C31—H31B	109.5
N7—C2—N2	113.1 (11)	C11—C31—H31C	109.5
N7—C2—C12	124.2 (13)	H31A—C31—H31C	109.5
N2—C2—C12	122.5 (12)	H31B—C31—H31C	109.5
N2B—C2B—N7B	113.3 (12)	C11B—C31B—H31D	109.5
N2B—C2B—C12B	121.8 (13)	C11B—C31B—H31E	109.5
N7B—C2B—C12B	124.8 (13)	H31D—C31B—H31E	109.5
N8—C3—N3	111.7 (12)	C11B—C31B—H31F	109.5
N8—C3—C13	127.3 (14)	H31D—C31B—H31F	109.5
N3—C3—C13	121.1 (14)	H31E—C31B—H31F	109.5
N3B—C3B—N8B	112.3 (12)	C12—C32—H32A	109.5
N3B—C3B—C13B	122.2 (14)	C12—C32—H32B	109.5
N8B—C3B—C13B	125.5 (14)	H32A—C32—H32B	109.5
N8—C4—N4	111.2 (11)	C12—C32—H32C	109.5
N8—C4—C14	125.9 (12)	H32A—C32—H32C	109.5
N4—C4—C14	122.8 (12)	H32B—C32—H32C	109.5
N4B—C4B—N8B	112.5 (11)	C12B—C32B—H32D	109.5
N4B—C4B—C14B	121.3 (12)	C12B—C32B—H32E	109.5
N8B—C4B—C14B	126.2 (12)	H32D—C32B—H32E	109.5
N5—C5—N9	111.9 (14)	C12B—C32B—H32F	109.5
N5—C5—C15	122.5 (16)	H32D—C32B—H32F	109.5
N9—C5—C15	125.6 (16)	H32E—C32B—H32F	109.5
N5B—C5B—N9B	111.1 (12)	C13—C33—H33A	109.5
N5B—C5B—C15B	123.8 (13)	C13—C33—H33B	109.5
N9B—C5B—C15B	125.0 (13)	H33A—C33—H33B	109.5
N6—C6—N9	111.3 (12)	C13—C33—H33C	109.5
N6—C6—C16	123.6 (13)	H33A—C33—H33C	109.5
N9—C6—C16	125.1 (13)	H33B—C33—H33C	109.5
N6B—C6B—N9B	112.3 (12)	C13B—C33B—H33D	109.5
N6B—C6B—C16B	123.6 (13)	C13B—C33B—H33E	109.5
N9B—C6B—C16B	123.9 (12)	H33D—C33B—H33E	109.5
C21—C11—C31	123 (2)	C13B—C33B—H33F	109.5
C21—C11—C1	112.7 (18)	H33D—C33B—H33F	109.5
C31—C11—C1	118.8 (17)	H33E—C33B—H33F	109.5
C21—C11—H11	97.8	C14—C34—H34A	109.5
C31—C11—H11	97.8	C14—C34—H34B	109.5
C1—C11—H11	97.8	H34A—C34—H34B	109.5
C31B—C11B—C21B	108 (2)	C14—C34—H34C	109.5
C31B—C11B—C1B	109.8 (17)	H34A—C34—H34C	109.5
C21B—C11B—C1B	115.1 (16)	H34B—C34—H34C	109.5
C31B—C11B—H11B	107.8	C14B—C34B—H34D	109.5
C21B—C11B—H11B	107.8	C14B—C34B—H34E	109.5
C1B—C11B—H11B	107.8	H34D—C34B—H34E	109.5
C32—C12—C2	110.7 (14)	C14B—C34B—H34F	109.5
C32—C12—C22	112.9 (19)	H34D—C34B—H34F	109.5
C2—C12—C22	110.4 (14)	H34E—C34B—H34F	109.5
C32—C12—H12	107.5	C15—C35—H35A	109.5
C2—C12—H12	107.5	C15—C35—H35B	109.5
C22—C12—H12	107.5	H35A—C35—H35B	109.5
C32B—C12B—C22B	111 (2)	C15—C35—H35C	109.5
C32B—C12B—C2B	110.1 (15)	H35A—C35—H35C	109.5
C22B—C12B—C2B	109.9 (15)	H35B—C35—H35C	109.5
C32B—C12B—H12B	108.5	C15B—C35B—H35D	109.5
C22B—C12B—H12B	108.5	C15B—C35B—H35E	109.5
C2B—C12B—H12B	108.5	H35D—C35B—H35E	109.5
C23—C13—C33	110 (2)	C15B—C35B—H35F	109.5
C23—C13—C3	107.7 (19)	H35D—C35B—H35F	109.5
C33—C13—C3	110.6 (17)	H35E—C35B—H35F	109.5
C23—C13—H13	109.4	C16—C36—H36A	109.5
C33—C13—H13	109.4	C16—C36—H36B	109.5
C3—C13—H13	109.4	H36A—C36—H36B	109.5
C23B—C13B—C33B	120 (2)	C16—C36—H36C	109.5
C23B—C13B—C3B	112 (2)	H36A—C36—H36C	109.5
C33B—C13B—C3B	112.5 (17)	H36B—C36—H36C	109.5
C23B—C13B—H13B	103.5	C16B—C36B—H36D	109.5
C33B—C13B—H13B	103.5	C16B—C36B—H36E	109.5
C3B—C13B—H13B	103.5	H36D—C36B—H36E	109.5
C34—C14—C4	112.8 (13)	C16B—C36B—H36F	109.5
C34—C14—C24	111.8 (15)	H36D—C36B—H36F	109.5
C4—C14—C24	109.4 (13)	H36E—C36B—H36F	109.5
C34—C14—H14	107.5	C1—N1—N2	105.2 (11)
C4—C14—H14	107.5	C1—N1—Au1	133.4 (9)
C24—C14—H14	107.5	N2—N1—Au1	121.1 (9)
C34B—C14B—C4B	110.5 (13)	C1B—N1B—N2B	103.6 (11)
C34B—C14B—C24B	111.1 (15)	C1B—N1B—Au1B	134.5 (9)
C4B—C14B—C24B	107.2 (13)	N2B—N1B—Au1B	121.9 (9)
C34B—C14B—H14B	109.3	C2—N2—N1	105.7 (10)
C4B—C14B—H14B	109.3	C2—N2—Au2	135.1 (9)
C24B—C14B—H14B	109.3	N1—N2—Au2	119.1 (9)
C25—C15—C35	124 (3)	C2B—N2B—N1B	107.4 (11)
C25—C15—C5	117 (3)	C2B—N2B—Au2B	133.7 (10)
C35—C15—C5	116 (2)	N1B—N2B—Au2B	118.4 (9)
C25—C15—H15	96.4	C3—N3—N4	105.5 (11)
C35—C15—H15	96.4	C3—N3—Au2	136.5 (10)
C5—C15—H15	96.4	N4—N3—Au2	117.9 (8)
C35B—C15B—C25B	103 (2)	C3B—N3B—N4B	106.8 (11)
C35B—C15B—C5B	112.4 (17)	C3B—N3B—Au2B	135.2 (10)
C25B—C15B—C5B	111.1 (16)	N4B—N3B—Au2B	117.9 (8)
C35B—C15B—H15B	109.9	C4—N4—N3	106.5 (10)
C25B—C15B—H15B	109.9	C4—N4—Au3	130.8 (9)
C5B—C15B—H15B	109.9	N3—N4—Au3	121.9 (8)
C26—C16—C36	112.1 (16)	C4B—N4B—N3B	105.2 (10)
C26—C16—C6	109.5 (17)	C4B—N4B—Au3B	132.2 (9)
C36—C16—C6	110.2 (16)	N3B—N4B—Au3B	121.7 (8)
C26—C16—H16	108.3	C5—N5—N6	106.3 (12)
C36—C16—H16	108.3	C5—N5—Au3	134.5 (11)
C6—C16—H16	108.3	N6—N5—Au3	119.2 (10)
C26B—C16B—C6B	109.5 (16)	C5B—N5B—N6B	107.1 (11)
C26B—C16B—C36B	110.9 (16)	C5B—N5B—Au3B	134.2 (10)
C6B—C16B—C36B	109.0 (15)	N6B—N5B—Au3B	118.6 (9)
C26B—C16B—H16B	109.2	C6—N6—N5	107.0 (12)
C6B—C16B—H16B	109.2	C6—N6—Au1	133.4 (10)
C36B—C16B—H16B	109.2	N5—N6—Au1	117.6 (10)
C11—C21—H21A	109.5	C6B—N6B—N5B	105.7 (12)
C11—C21—H21B	109.5	C6B—N6B—Au1B	133.2 (10)
H21A—C21—H21B	109.5	N5B—N6B—Au1B	120.4 (9)
C11—C21—H21C	109.5	C2—N7—C1	103.2 (12)
H21A—C21—H21C	109.5	C2B—N7B—C1B	103.9 (12)
H21B—C21—H21C	109.5	C3—N8—C4	104.8 (12)
C11B—C21B—H21D	109.5	C4B—N8B—C3B	103.1 (12)
C11B—C21B—H21E	109.5	C6—N9—C5	103.6 (13)
H21D—C21B—H21E	109.5	C6B—N9B—C5B	103.9 (12)
C11B—C21B—H21F	109.5	N1—Au1—N6	175.5 (5)
H21D—C21B—H21F	109.5	N1—Au1—Au2B	80.2 (4)
H21E—C21B—H21F	109.5	N6—Au1—Au2B	103.9 (4)
C12—C22—H22A	109.5	N1—Au1—Au3	120.0 (3)
C12—C22—H22B	109.5	N6—Au1—Au3	61.2 (3)
H22A—C22—H22B	109.5	Au2B—Au1—Au3	103.72 (3)
C12—C22—H22C	109.5	N1—Au1—Au2	59.6 (3)
H22A—C22—H22C	109.5	N6—Au1—Au2	121.8 (3)
H22B—C22—H22C	109.5	Au2B—Au1—Au2	88.70 (4)
C12B—C22B—H22D	109.5	Au3—Au1—Au2	60.62 (2)
C12B—C22B—H22E	109.5	N1B—Au1B—N6B	176.2 (5)
H22D—C22B—H22E	109.5	N1B—Au1B—Au2	85.7 (4)
C12B—C22B—H22F	109.5	N6B—Au1B—Au2	98.1 (4)
H22D—C22B—H22F	109.5	N1B—Au1B—Au3B	119.3 (3)
H22E—C22B—H22F	109.5	N6B—Au1B—Au3B	60.0 (3)
C13—C23—H23A	109.5	Au2—Au1B—Au3B	96.86 (3)
C13—C23—H23B	109.5	N1B—Au1B—Au2B	59.7 (3)
H23A—C23—H23B	109.5	N6B—Au1B—Au2B	119.7 (3)
C13—C23—H23C	109.5	Au2—Au1B—Au2B	90.09 (4)
H23A—C23—H23C	109.5	Au3B—Au1B—Au2B	59.71 (2)
H23B—C23—H23C	109.5	N2—Au2—N3	176.0 (5)
C13B—C23B—H23D	109.5	N2—Au2—Au1B	98.6 (3)
C13B—C23B—H23E	109.5	N3—Au2—Au1B	85.3 (4)
H23D—C23B—H23E	109.5	N2—Au2—Au3	118.4 (3)
C13B—C23B—H23F	109.5	N3—Au2—Au3	60.8 (3)
H23D—C23B—H23F	109.5	Au1B—Au2—Au3	83.70 (3)
H23E—C23B—H23F	109.5	N2—Au2—Au1	60.2 (3)
C14—C24—H24A	109.5	N3—Au2—Au1	119.3 (3)
C14—C24—H24B	109.5	Au1B—Au2—Au1	87.26 (4)
H24A—C24—H24B	109.5	Au3—Au2—Au1	58.501 (19)
C14—C24—H24C	109.5	N3B—Au2B—N2B	177.3 (5)
H24A—C24—H24C	109.5	N3B—Au2B—Au1	81.2 (4)
H24B—C24—H24C	109.5	N2B—Au2B—Au1	101.4 (4)
C14B—C24B—H24D	109.5	N3B—Au2B—Au3B	60.6 (3)
C14B—C24B—H24E	109.5	N2B—Au2B—Au3B	119.4 (3)
H24D—C24B—H24E	109.5	Au1—Au2B—Au3B	75.45 (3)
C14B—C24B—H24F	109.5	N3B—Au2B—Au1B	120.0 (3)
H24D—C24B—H24F	109.5	N2B—Au2B—Au1B	60.0 (3)
H24E—C24B—H24F	109.5	Au1—Au2B—Au1B	85.67 (4)
C15—C25—H25A	109.5	Au3B—Au2B—Au1B	59.421 (18)
C15—C25—H25B	109.5	N5—Au3—N4	177.3 (5)
H25A—C25—H25B	109.5	N5—Au3—Au1	60.8 (4)
C15—C25—H25C	109.5	N4—Au3—Au1	120.3 (3)
H25A—C25—H25C	109.5	N5—Au3—Au3B	76.7 (4)
H25B—C25—H25C	109.5	N4—Au3—Au3B	106.0 (3)
C15B—C25B—H25D	109.5	Au1—Au3—Au3B	74.18 (3)
C15B—C25B—H25E	109.5	N5—Au3—Au2	121.5 (4)
H25D—C25B—H25E	109.5	N4—Au3—Au2	59.4 (3)
C15B—C25B—H25F	109.5	Au1—Au3—Au2	60.88 (2)
H25D—C25B—H25F	109.5	Au3B—Au3—Au2	91.84 (2)
H25E—C25B—H25F	109.5	N4B—Au3B—N5B	176.0 (5)
C16—C26—H26A	109.5	N4B—Au3B—Au1B	120.7 (3)
C16—C26—H26B	109.5	N5B—Au3B—Au1B	60.9 (4)
H26A—C26—H26B	109.5	N4B—Au3B—Au2B	59.8 (3)
C16—C26—H26C	109.5	N5B—Au3B—Au2B	121.7 (4)
H26A—C26—H26C	109.5	Au1B—Au3B—Au2B	60.87 (2)
H26B—C26—H26C	109.5	N4B—Au3B—Au3	109.6 (3)
C16B—C26B—H26D	109.5	N5B—Au3B—Au3	74.1 (4)
C16B—C26B—H26E	109.5	Au1B—Au3B—Au3	80.65 (3)
H26D—C26B—H26E	109.5	Au2B—Au3B—Au3	99.53 (2)

(2.18GPa_Au3triazole-FORM-I) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

0.25(C₄₈H₈₄Au₆N₁₈)	F(000) = 7776
M_r = 1047.57	D_x = 2.682 Mg m⁻³
Monoclinic, P2₁/c	Synchrotron radiation, λ = 0.6701 Å
a = 26.529 (5) Å	Cell parameters from 9341 reflections
b = 13.396 (3) Å	θ = 2.8–28.9°
c = 31.094 (6) Å	µ = 14.07 mm⁻¹
β = 110.11 (3)°	T = 293 K
V = 10376 (4) Å³	Block, colourless
Z = 16	0.08 × 0.08 × 0.05 mm

Data collection top

Bruker APEX-II CCD diffractometer	9791 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.000
φ and ω scans	θ_max = 28.6°, θ_min = 1.3°
Absorption correction: multi-scan SADABS	h = 0→31
T_min = 0.768, T_max = 0.957	k = −16→0
14516 measured reflections	l = −44→37
14516 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.132	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.290	H-atom parameters constrained
S = 1.10	w = 1/[σ²(F_o²) + (0.P)² + 2432.8254P] where P = (F_o² + 2F_c²)/3
14516 reflections	(Δ/σ)_max < 0.001
653 parameters	Δρ_max = 8.17 e Å⁻³
239 restraints	Δρ_min = −7.29 e Å⁻³

Special details top

Experimental. Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The sample was collected, rotated 120 degrees and collected again. The data sets were merged in XPREP to produce the final data set. The values of _cell_measurement_reflns_used; _cell_measurement_theta_min; _cell_measurement_theta_max; _exptl_absorpt_correction_T_min; _exptl_absorpt_correction_T_max provide above are for the first orientation of the cell. The values for the second orientation are provided below cell_measurement_reflns_used 9385 cell_measurement_theta_min 2.75 cell_measurement_theta_max 27.57 exptl_absorpt_correction_T_min 0.8164 exptl_absorpt_correction_T_max 0.9620 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ···0.458 Note Low completeness due to shadowing of diffraction from the cell. CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside DENSD01_ALERT_1_A The ratio of the submitted crystal density and that calculated from the formula is outside the range 0.90 <> 1.10 PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by ..1046.59 Check The molecular formula has not changed during the pressure series but in this data-set it was not possible to determine the position of one hydrogen due to the weak data quality and unusual geometry of the iso-propyl group to which the hydrogen was bonded. Therefore we have used the expected values from the previous datasets as they are correct.

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

	x	y	z	U_iso*/U_eq
C1	0.0257 (16)	0.557 (2)	0.1096 (13)	0.051 (12)*
C1B	0.2213 (16)	0.519 (2)	0.1412 (13)	0.047 (11)*
C1C	0.5347 (14)	0.9685 (17)	0.1138 (11)	0.028 (8)*
C1D	0.713 (2)	0.988 (2)	0.1334 (15)	0.066 (15)*
C2	0.0736 (13)	0.5134 (17)	0.0728 (10)	0.033 (8)*
C2B	0.1758 (14)	0.4895 (19)	0.1844 (11)	0.031 (8)*
C2C	0.5760 (15)	0.9968 (18)	0.0658 (10)	0.033 (8)*
C2D	0.677 (2)	1.0033 (19)	0.1835 (15)	0.073 (16)*
C3	0.1635 (16)	0.8404 (19)	−0.0092 (12)	0.037 (9)*
C3B	0.108 (2)	0.832 (2)	0.2666 (14)	0.063 (14)*
C3C	0.6558 (16)	0.6676 (16)	−0.0144 (12)	0.037 (9)*
C3D	0.6010 (16)	0.6676 (16)	0.2637 (11)	0.032 (8)*
C4	0.1441 (19)	0.9893 (18)	0.0030 (14)	0.061 (14)*
C4B	0.121 (2)	0.9765 (19)	0.2438 (14)	0.055 (13)*
C4C	0.6391 (13)	0.5217 (14)	0.0018 (10)	0.024 (7)*
C4D	0.6159 (13)	0.5213 (13)	0.2466 (9)	0.022 (7)*
C5	0.0142 (16)	1.070 (2)	0.1137 (12)	0.045 (11)*
C5B	0.234 (3)	1.040 (2)	0.126 (2)	0.20 (5)*
C5C	0.512 (2)	0.444 (2)	0.1143 (17)	0.073 (16)*
C5D	0.7328 (17)	0.452 (2)	0.1229 (14)	0.048 (11)*
C6	−0.0021 (15)	0.954 (2)	0.1525 (12)	0.054 (12)*
C6B	0.263 (2)	0.921 (2)	0.0945 (17)	0.065 (15)*
C6C	0.4941 (15)	0.561 (2)	0.1539 (12)	0.034 (8)*
C6D	0.7583 (16)	0.576 (2)	0.0923 (14)	0.042 (10)*
C11	−0.0086 (14)	0.552 (3)	0.1396 (12)	0.051 (12)*
H11	−0.0339	0.6070	0.1275	0.061*
C11B	0.2575 (17)	0.508 (4)	0.1126 (14)	0.085 (19)*
H11B	0.2570	0.4364	0.1060	0.101*
C11C	0.499 (2)	0.984 (4)	0.1419 (17)	0.13 (3)*
H11C	0.5122	1.0463	0.1588	0.151*
C11D	0.7458 (18)	1.001 (3)	0.1022 (14)	0.067 (15)*
H11D	0.7273	0.9667	0.0731	0.081*
C12	0.0975 (18)	0.464 (3)	0.0408 (13)	0.066 (15)*
H12	0.1267	0.5052	0.0380	0.079*
C12B	0.1517 (15)	0.439 (3)	0.2166 (11)	0.049 (11)*
H12B	0.1285	0.4923	0.2207	0.058*
C12C	0.5980 (12)	1.055 (2)	0.0344 (9)	0.025 (7)*
H12C	0.6274	1.0158	0.0305	0.030*
C12D	0.6550 (16)	1.051 (3)	0.2179 (11)	0.052 (12)*
H12D	0.6351	1.0026	0.2297	0.063*
C13	0.183 (2)	0.750 (2)	−0.0276 (18)	0.078 (17)*
H13	0.2050	0.7070	−0.0029	0.093*
C13B	0.097 (2)	0.749 (3)	0.2948 (16)	0.067 (15)*
H13B	0.1098	0.7896	0.3227	0.081*
C13C	0.6779 (16)	0.757 (2)	−0.0319 (13)	0.039 (9)*
H13C	0.6981	0.8009	−0.0068	0.047*
C13D	0.586 (2)	0.760 (2)	0.2838 (19)	0.10 (2)*
H13D	0.5701	0.8013	0.2566	0.119*
C14	0.1350 (16)	1.099 (2)	−0.0020 (16)	0.063 (14)*
H14	0.1332	1.1197	0.0277	0.076*
C14B	0.1304 (19)	1.087 (2)	0.2465 (18)	0.078 (18)*
H14B	0.1294	1.1095	0.2163	0.094*
C14C	0.6319 (12)	0.4110 (17)	0.0027 (11)	0.035 (9)*
H14C	0.6296	0.3908	0.0322	0.042*
C14D	0.6240 (12)	0.4113 (16)	0.2443 (10)	0.024 (7)*
H14D	0.6217	0.3949	0.2129	0.029*
C15B	0.2250 (18)	1.143 (2)	0.1401 (14)	0.053 (12)*
H15B	0.2408	1.1861	0.1225	0.064*
C15C	0.510 (3)	0.347 (2)	0.0901 (15)	0.080 (18)*
H15C	0.4738	0.3251	0.0867	0.096*
C15D	0.7281 (19)	0.352 (3)	0.1427 (17)	0.13 (3)*
H15D	0.7429	0.2988	0.1290	0.156*
C16	−0.0193 (19)	0.894 (3)	0.1857 (13)	0.053 (12)*
H16	0.0095	0.8479	0.2021	0.063*
C16B	0.289 (3)	0.859 (3)	0.0679 (19)	0.085 (19)*
H16B	0.2662	0.8016	0.0553	0.102*
C16C	0.472 (2)	0.620 (2)	0.1846 (14)	0.050 (12)*
H16C	0.5001	0.6667	0.2018	0.060*
C16D	0.7892 (18)	0.638 (2)	0.0699 (14)	0.047 (11)*
H16D	0.7651	0.6906	0.0524	0.057*
C21	−0.045 (3)	0.464 (5)	0.130 (3)	0.13 (3)*
H21A	−0.0358	0.4193	0.1099	0.197*
H21B	−0.0813	0.4854	0.1167	0.197*
H21C	−0.0404	0.4300	0.1587	0.197*
C21B	0.3151 (18)	0.532 (7)	0.138 (3)	0.15 (4)*
H21D	0.3180	0.5971	0.1509	0.225*
H21E	0.3346	0.5297	0.1167	0.225*
H21F	0.3299	0.4834	0.1615	0.225*
C21C	0.4419 (19)	1.008 (7)	0.114 (3)	0.14 (3)*
H21G	0.4408	1.0509	0.0894	0.204*
H21H	0.4252	1.0409	0.1335	0.204*
H21I	0.4230	0.9472	0.1027	0.204*
C21D	0.801 (2)	0.956 (6)	0.123 (2)	0.11 (3)*
H21J	0.7980	0.8849	0.1220	0.165*
H21K	0.8158	0.9774	0.1546	0.165*
H21L	0.8231	0.9785	0.1067	0.165*
C22	0.057 (3)	0.444 (6)	−0.0065 (16)	0.14 (3)*
H22A	0.0398	0.5055	−0.0194	0.208*
H22B	0.0305	0.3976	−0.0042	0.208*
H22C	0.0750	0.4166	−0.0258	0.208*
C22B	0.193 (3)	0.432 (6)	0.2644 (13)	0.13 (3)*
H22D	0.2122	0.4939	0.2721	0.189*
H22E	0.2174	0.3787	0.2656	0.189*
H22F	0.1749	0.4192	0.2859	0.189*
C22C	0.5547 (18)	1.066 (4)	−0.0123 (10)	0.060 (13)*
H22G	0.5466	1.0022	−0.0268	0.090*
H22H	0.5672	1.1103	−0.0308	0.090*
H22I	0.5230	1.0937	−0.0087	0.090*
C22D	0.700 (3)	1.102 (5)	0.2561 (18)	0.11 (3)*
H22J	0.7169	1.1501	0.2431	0.170*
H22K	0.7253	1.0530	0.2728	0.170*
H22L	0.6846	1.1347	0.2763	0.170*
C23	0.137 (3)	0.697 (6)	−0.059 (2)	0.12 (3)*
H23A	0.1111	0.6844	−0.0452	0.184*
H23B	0.1496	0.6343	−0.0675	0.184*
H23C	0.1217	0.7361	−0.0865	0.184*
C23B	0.131 (5)	0.686 (9)	0.311 (4)	0.21 (5)*
H23D	0.1648	0.7075	0.3089	0.314*
H23E	0.1206	0.6244	0.2948	0.314*
H23F	0.1355	0.6761	0.3428	0.314*
C23C	0.711 (13)	0.72 (2)	−0.059 (11)	0.8 (3)*
H23G	0.7045	0.6535	−0.0653	1.150*
H23H	0.7478	0.7343	−0.0413	1.150*
H23I	0.7009	0.7604	−0.0867	1.150*
C23D	0.630 (2)	0.823 (5)	0.312 (2)	0.09 (2)*
H23J	0.6170	0.8672	0.3298	0.135*
H23K	0.6440	0.8613	0.2923	0.135*
H23L	0.6581	0.7819	0.3317	0.135*
C24	0.080 (2)	1.128 (4)	−0.0359 (18)	0.082 (19)*
H24A	0.0665	1.1839	−0.0243	0.123*
H24B	0.0561	1.0724	−0.0401	0.123*
H24C	0.0838	1.1451	−0.0647	0.123*
C24B	0.187 (2)	1.108 (5)	0.281 (2)	0.12 (3)*
H24D	0.1935	1.1782	0.2819	0.185*
H24E	0.2129	1.0735	0.2713	0.185*
H24F	0.1889	1.0847	0.3106	0.185*
C24C	0.5808 (16)	0.380 (3)	−0.0362 (13)	0.049 (11)*
H24G	0.5760	0.4216	−0.0624	0.074*
H24H	0.5505	0.3867	−0.0263	0.074*
H24I	0.5840	0.3114	−0.0442	0.074*
C24D	0.6800 (15)	0.381 (3)	0.2767 (15)	0.063 (14)*
H24J	0.7068	0.4199	0.2702	0.094*
H24K	0.6858	0.3112	0.2723	0.094*
H24L	0.6823	0.3914	0.3078	0.094*
C25	0.007 (3)	1.173 (5)	0.0405 (17)	0.10 (2)*
H25A	0.0062	1.1059	0.0289	0.147*
H25B	0.0369	1.2081	0.0372	0.147*
H25C	−0.0258	1.2062	0.0236	0.147*
C25B	0.255 (3)	1.165 (4)	0.1855 (15)	0.09 (2)*
H25D	0.2367	1.2151	0.1968	0.139*
H25E	0.2897	1.1902	0.1873	0.139*
H25F	0.2595	1.1060	0.2037	0.139*
C25C	0.505 (3)	0.359 (5)	0.0440 (15)	0.10 (2)*
H25G	0.4846	0.4190	0.0323	0.150*
H25H	0.4861	0.3028	0.0267	0.150*
H25I	0.5396	0.3645	0.0413	0.150*
C25D	0.753 (3)	0.355 (5)	0.1909 (16)	0.10 (2)*
H25J	0.7906	0.3714	0.1984	0.151*
H25K	0.7500	0.2914	0.2037	0.151*
H25L	0.7363	0.4053	0.2034	0.151*
C26	−0.070 (2)	0.835 (5)	0.161 (2)	0.09 (2)*
H26A	−0.0867	0.8152	0.1827	0.134*
H26B	−0.0610	0.7771	0.1472	0.134*
H26C	−0.0945	0.8762	0.1378	0.134*
C26B	0.341 (2)	0.820 (4)	0.1041 (18)	0.065 (14)*
H26D	0.3318	0.7868	0.1279	0.097*
H26E	0.3644	0.8749	0.1169	0.097*
H26F	0.3581	0.7740	0.0901	0.097*
C26C	0.431 (2)	0.675 (4)	0.1569 (18)	0.061 (14)*
H26G	0.4273	0.6636	0.1255	0.092*
H26H	0.4377	0.7446	0.1640	0.092*
H26I	0.3981	0.6561	0.1615	0.092*
C26D	0.835 (3)	0.688 (6)	0.105 (3)	0.11 (3)*
H26J	0.8224	0.7270	0.1247	0.164*
H26K	0.8529	0.7310	0.0896	0.164*
H26L	0.8600	0.6386	0.1222	0.164*
C31B	0.237 (3)	0.555 (5)	0.0686 (15)	0.082 (18)*
H31A	0.1987	0.5615	0.0597	0.122*
H31B	0.2455	0.5146	0.0465	0.122*
H31C	0.2529	0.6196	0.0701	0.122*
C31C	0.505 (3)	0.911 (4)	0.1771 (18)	0.086 (19)*
H31G	0.5303	0.8611	0.1749	0.130*
H31H	0.4715	0.8810	0.1735	0.130*
H31I	0.5192	0.9430	0.2066	0.130*
C31D	0.749 (5)	1.106 (4)	0.094 (4)	0.22 (6)*
H31J	0.7129	1.1318	0.0802	0.323*
H31K	0.7678	1.1154	0.0728	0.323*
H31L	0.7667	1.1396	0.1218	0.323*
C32	0.1179 (19)	0.362 (3)	0.0553 (15)	0.047 (11)*
H32A	0.1497	0.3654	0.0820	0.070*
H32B	0.1263	0.3294	0.0310	0.070*
H32C	0.0909	0.3237	0.0623	0.070*
C32B	0.111 (2)	0.365 (4)	0.1906 (17)	0.074 (17)*
H32D	0.0963	0.3318	0.2110	0.110*
H32E	0.1278	0.3164	0.1770	0.110*
H32F	0.0829	0.3982	0.1669	0.110*
C32C	0.620 (4)	1.153 (4)	0.055 (3)	0.16 (4)*
H32G	0.6342	1.1879	0.0347	0.240*
H32H	0.6489	1.1413	0.0838	0.240*
H32I	0.5926	1.1913	0.0604	0.240*
C32D	0.622 (2)	1.141 (4)	0.1978 (18)	0.077 (17)*
H32J	0.6452	1.1915	0.1926	0.115*
H32K	0.6058	1.1658	0.2187	0.115*
H32L	0.5950	1.1236	0.1694	0.115*
C33	0.211 (3)	0.780 (5)	−0.060 (3)	0.12 (3)*
H33A	0.2280	0.8439	−0.0507	0.186*
H33B	0.1861	0.7835	−0.0902	0.186*
H33C	0.2384	0.7311	−0.0582	0.186*
C33B	0.041 (2)	0.752 (5)	0.294 (2)	0.11 (2)*
H33D	0.0166	0.7451	0.2632	0.158*
H33E	0.0343	0.8144	0.3064	0.158*
H33F	0.0352	0.6981	0.3124	0.158*
C33C	0.633 (3)	0.811 (6)	−0.067 (3)	0.20 (5)*
H33G	0.6309	0.8776	−0.0566	0.294*
H33H	0.5999	0.7766	−0.0713	0.294*
H33I	0.6397	0.8127	−0.0954	0.294*
C33D	0.541 (3)	0.744 (5)	0.300 (3)	0.14 (3)*
H33J	0.5524	0.7045	0.3275	0.216*
H33K	0.5123	0.7110	0.2770	0.216*
H33L	0.5284	0.8080	0.3068	0.216*
C34	0.184 (2)	1.150 (4)	−0.004 (2)	0.086 (19)*
H34A	0.1769	1.2197	−0.0099	0.130*
H34B	0.1943	1.1209	−0.0280	0.130*
H34C	0.2127	1.1416	0.0248	0.130*
C34B	0.088 (2)	1.141 (3)	0.258 (2)	0.075 (17)*
H34D	0.0530	1.1180	0.2390	0.113*
H34E	0.0907	1.2114	0.2535	0.113*
H34F	0.0920	1.1291	0.2897	0.113*
C34C	0.6767 (18)	0.357 (3)	−0.0057 (16)	0.052 (12)*
H34G	0.6759	0.3702	−0.0363	0.078*
H34H	0.6727	0.2863	−0.0021	0.078*
H34I	0.7104	0.3787	0.0159	0.078*
C34D	0.5812 (18)	0.355 (3)	0.2544 (19)	0.071 (16)*
H34J	0.5871	0.2846	0.2525	0.106*
H34K	0.5469	0.3726	0.2326	0.106*
H34L	0.5821	0.3711	0.2848	0.106*
C35	0.015 (3)	1.240 (4)	0.1199 (19)	0.083 (19)*
H35A	0.0182	1.2106	0.1488	0.124*
H35B	−0.0164	1.2801	0.1091	0.124*
H35C	0.0463	1.2808	0.1236	0.124*
C35B	0.171 (2)	1.170 (5)	0.124 (2)	0.11 (3)*
H35D	0.1545	1.1458	0.0929	0.166*
H35E	0.1674	1.2408	0.1243	0.166*
H35F	0.1531	1.1399	0.1429	0.166*
C35D	0.6734 (19)	0.335 (4)	0.1366 (18)	0.065 (14)*
H35G	0.6688	0.2672	0.1446	0.097*
H35H	0.6518	0.3466	0.1052	0.097*
H35I	0.6624	0.3795	0.1560	0.097*
C36	−0.033 (3)	0.958 (4)	0.2194 (17)	0.070 (16)*
H36A	−0.0015	0.9655	0.2465	0.106*
H36B	−0.0611	0.9282	0.2273	0.106*
H36C	−0.0439	1.0230	0.2062	0.106*
C36B	0.295 (3)	0.917 (4)	0.0290 (17)	0.074 (17)*
H36D	0.3119	0.8762	0.0127	0.111*
H36E	0.3158	0.9755	0.0403	0.111*
H36F	0.2596	0.9359	0.0087	0.111*
C36C	0.461 (2)	0.554 (3)	0.2184 (16)	0.063 (14)*
H36G	0.4521	0.5932	0.2405	0.094*
H36H	0.4920	0.5137	0.2335	0.094*
H36I	0.4311	0.5107	0.2029	0.094*
C36D	0.804 (2)	0.575 (3)	0.0365 (14)	0.048 (11)*
H36J	0.7874	0.5109	0.0343	0.073*
H36K	0.8422	0.5676	0.0466	0.073*
H36L	0.7917	0.6069	0.0070	0.073*
N1	0.0457 (18)	0.643 (2)	0.0996 (16)	0.18 (3)*
N1B	0.2028 (14)	0.6070 (18)	0.1492 (11)	0.036 (8)*
N1C	0.5502 (12)	0.8793 (16)	0.1030 (9)	0.025 (6)*
N1D	0.7007 (18)	0.895 (2)	0.1433 (13)	0.064 (12)*
N2	0.0780 (11)	0.6100 (16)	0.0751 (8)	0.021 (6)*
N2B	0.1746 (18)	0.587 (2)	0.1797 (14)	0.062 (12)*
N2C	0.5796 (16)	0.9003 (19)	0.0737 (12)	0.052 (10)*
N2D	0.6748 (11)	0.9079 (16)	0.1741 (8)	0.015 (5)*
N3	0.1350 (16)	0.835 (2)	0.0182 (13)	0.052 (10)*
N3B	0.1242 (16)	0.819 (2)	0.2312 (11)	0.046 (9)*
N3C	0.6325 (13)	0.6777 (16)	0.0172 (10)	0.032 (7)*
N3D	0.6267 (14)	0.6779 (15)	0.2341 (10)	0.036 (8)*
N4	0.1225 (17)	0.931 (2)	0.0261 (13)	0.058 (11)*
N4B	0.139 (2)	0.912 (2)	0.2196 (15)	0.075 (14)*
N4C	0.6221 (11)	0.5815 (15)	0.0281 (8)	0.020 (5)*
N4D	0.6314 (10)	0.5821 (14)	0.2202 (7)	0.011 (5)*
N5	0.0374 (15)	0.991 (2)	0.1037 (11)	0.057 (11)*
N5B	0.2116 (12)	0.9584 (18)	0.1347 (9)	0.025 (6)*
N5C	0.5369 (14)	0.525 (2)	0.1087 (11)	0.041 (8)*
N5D	0.708 (2)	0.533 (2)	0.1301 (18)	0.089 (16)*
N6	0.0275 (12)	0.9145 (19)	0.1294 (9)	0.030 (7)*
N6B	0.2295 (15)	0.882 (2)	0.1131 (13)	0.052 (10)*
N6C	0.5273 (14)	0.600 (2)	0.1356 (12)	0.046 (9)*
N6D	0.7279 (14)	0.615 (2)	0.1150 (11)	0.039 (8)*
N7	0.0404 (16)	0.474 (2)	0.0913 (14)	0.076 (14)*
N7B	0.2017 (17)	0.445 (2)	0.1596 (13)	0.058 (11)*
N7C	0.5521 (12)	1.0424 (17)	0.0928 (9)	0.027 (6)*
N7D	0.7038 (15)	1.056 (2)	0.1621 (11)	0.043 (9)*
N8	0.1623 (19)	0.933 (2)	−0.0245 (13)	0.061 (11)*
N8B	0.109 (2)	0.929 (2)	0.2777 (15)	0.092 (17)*
N8C	0.6637 (14)	0.5714 (16)	−0.0232 (10)	0.035 (7)*
N8D	0.5963 (13)	0.5723 (16)	0.2740 (9)	0.030 (7)*
N9	−0.0132 (16)	1.052 (2)	0.1432 (12)	0.061 (11)*
N9B	0.2603 (15)	1.019 (2)	0.0964 (11)	0.041 (8)*
N9C	0.4862 (18)	0.463 (2)	0.1446 (14)	0.066 (12)*
N9D	0.7653 (19)	0.475 (2)	0.0986 (17)	0.083 (15)*
Au1	0.04272 (9)	0.77646 (13)	0.11804 (6)	0.0459 (5)
Au1B	0.21488 (8)	0.74124 (13)	0.12843 (6)	0.0411 (4)
Au1C	0.54113 (8)	0.74007 (12)	0.12029 (5)	0.0385 (4)
Au1D	0.71201 (8)	0.75169 (14)	0.12955 (6)	0.0462 (5)
Au2	0.11016 (9)	0.71951 (16)	0.04693 (7)	0.0523 (5)
Au2B	0.14925 (8)	0.69956 (15)	0.20291 (6)	0.0489 (5)
Au2C	0.60687 (6)	0.78923 (10)	0.04727 (5)	0.0286 (3)
Au2D	0.64616 (8)	0.79198 (12)	0.20355 (5)	0.0385 (4)
Au3	0.08222 (9)	0.95712 (15)	0.06716 (6)	0.0484 (5)
Au3B	0.17023 (9)	0.93082 (14)	0.17362 (6)	0.0459 (5)
Au3C	0.58080 (7)	0.55440 (11)	0.06970 (6)	0.0364 (4)
Au3D	0.66960 (7)	0.56026 (12)	0.17586 (6)	0.0385 (4)
C35C	0.540 (7)	0.275 (6)	0.121 (4)	0.43 (14)*
H35J	0.5768	0.2962	0.1334	0.650*
H35K	0.5385	0.2129	0.1045	0.650*
H35L	0.5257	0.2654	0.1446	0.650*
C31	0.0213 (19)	0.586 (4)	0.1851 (11)	0.058 (13)*
H31D	0.0377	0.6494	0.1833	0.087*
H31E	0.0486	0.5385	0.2001	0.087*
H31F	−0.0025	0.5941	0.2022	0.087*
C15	0.013 (3)	1.168 (3)	0.0899 (18)	0.13 (3)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0601 (17)	0.0385 (13)	0.0424 (11)	−0.0067 (7)	0.0217 (12)	−0.0025 (6)
Au1B	0.0406 (15)	0.0476 (13)	0.0401 (10)	0.0032 (7)	0.0205 (11)	0.0099 (7)
Au1C	0.0483 (14)	0.0333 (11)	0.0286 (8)	−0.0199 (6)	0.0065 (9)	0.0046 (5)
Au1D	0.0457 (16)	0.0551 (14)	0.0336 (10)	0.0020 (8)	0.0082 (11)	−0.0034 (7)
Au2	0.0505 (17)	0.0628 (16)	0.0462 (12)	−0.0060 (8)	0.0201 (13)	−0.0113 (8)
Au2B	0.0448 (16)	0.0622 (15)	0.0447 (11)	−0.0018 (8)	0.0219 (12)	0.0133 (8)
Au2C	0.0448 (12)	0.0092 (8)	0.0325 (8)	−0.0051 (5)	0.0145 (8)	−0.0073 (5)
Au2D	0.0522 (15)	0.0287 (11)	0.0350 (9)	−0.0061 (6)	0.0155 (10)	0.0047 (6)
Au3	0.0566 (17)	0.0548 (15)	0.0451 (11)	0.0011 (8)	0.0320 (13)	0.0037 (7)
Au3B	0.0548 (17)	0.0544 (14)	0.0327 (10)	−0.0057 (8)	0.0203 (11)	−0.0030 (7)
Au3C	0.0395 (13)	0.0228 (10)	0.0491 (10)	0.0045 (5)	0.0182 (10)	0.0126 (6)
Au3D	0.0378 (14)	0.0369 (12)	0.0441 (10)	0.0064 (6)	0.0183 (10)	−0.0078 (6)

Geometric parameters (Å, º) top

C1—N1	1.348 (19)	C12D—C22D	1.52 (2)
C1—N7	1.361 (19)	C13—C23	1.46 (2)
C1—C11	1.511 (17)	C13—C33	1.495 (19)
C1B—N1B	1.330 (18)	C13B—C23B	1.22 (12)
C1B—N7B	1.341 (18)	C13B—C33B	1.49 (2)
C1B—C11B	1.524 (17)	C13C—C23C	1.46 (2)
C1C—N1C	1.343 (17)	C13C—C33C	1.50 (2)
C1C—N7C	1.351 (17)	C13D—C23D	1.46 (2)
C1C—C11C	1.517 (17)	C13D—C33D	1.476 (19)
C1D—N1D	1.344 (18)	C14—C34	1.488 (19)
C1D—N7D	1.356 (18)	C14—C24	1.520 (19)
C1D—C11D	1.518 (17)	C14B—C34B	1.494 (19)
C2—N2	1.299 (18)	C14B—C24B	1.53 (2)
C2—N7	1.317 (18)	C14C—C34C	1.491 (19)
C2—C12	1.508 (18)	C14C—C24C	1.532 (19)
C2B—N2B	1.312 (19)	C14D—C34D	1.485 (19)
C2B—N7B	1.335 (18)	C14D—C24D	1.537 (19)
C2B—C12B	1.517 (18)	C15B—C25B	1.395 (19)
C2C—N2C	1.313 (18)	C15B—C35B	1.40 (2)
C2C—N7C	1.358 (18)	C15C—C35C	1.40 (2)
C2C—C12C	1.512 (17)	C15C—C25C	1.400 (19)
C2D—N2D	1.307 (18)	C15D—C25D	1.42 (2)
C2D—N7D	1.331 (18)	C15D—C35D	1.42 (2)
C2D—C12D	1.521 (18)	C16—C36	1.490 (19)
C3—N3	1.319 (18)	C16—C26	1.52 (2)
C3—N8	1.326 (18)	C16B—C36B	1.48 (2)
C3—C13	1.497 (17)	C16B—C26B	1.53 (8)
C3B—N3B	1.325 (18)	C16C—C26C	1.36 (7)
C3B—N8B	1.338 (19)	C16C—C36C	1.482 (19)
C3B—C13B	1.501 (18)	C16D—C26D	1.48 (8)
C3C—N3C	1.336 (17)	C16D—C36D	1.488 (19)
C3C—N8C	1.349 (18)	C25—C15	1.49 (2)
C3C—C13C	1.510 (17)	C35—C15	1.32 (2)
C3D—N3D	1.326 (17)	N1—N2	1.400 (18)
C3D—N8D	1.331 (17)	N1—Au1	1.89 (3)
C3D—C13D	1.496 (17)	N1B—N2B	1.418 (18)
C4—N4	1.321 (19)	N1B—Au1B	1.97 (2)
C4—N8	1.346 (18)	N1C—N2C	1.417 (18)
C4—C14	1.491 (18)	N1C—Au1C	1.98 (2)
C4B—N4B	1.343 (19)	N1D—N2D	1.368 (18)
C4B—N8B	1.364 (19)	N1D—Au1D	2.01 (3)
C4B—C14B	1.495 (18)	N2—Au2	2.04 (2)
C4C—N4C	1.328 (17)	N2B—Au2B	1.90 (3)
C4C—N8C	1.350 (17)	N2C—Au2C	1.95 (2)
C4C—C14C	1.496 (17)	N2D—Au2D	2.08 (2)
C4D—N4D	1.319 (17)	N3—N4	1.370 (18)
C4D—N8D	1.329 (17)	N3—Au2	2.01 (3)
C4D—C14D	1.495 (17)	N3B—N4B	1.386 (18)
C5—N5	1.323 (18)	N3B—Au2B	2.05 (3)
C5—N9	1.375 (18)	N3C—N4C	1.383 (17)
C5—C15	1.501 (18)	N3C—Au2C	2.00 (2)
C5B—N5B	1.316 (19)	N3D—N4D	1.374 (17)
C5B—N9B	1.368 (18)	N3D—Au2D	1.96 (2)
C5B—C15B	1.491 (17)	N4—Au3	1.96 (3)
C5C—N5C	1.316 (18)	N4B—Au3B	1.90 (3)
C5C—N9C	1.366 (18)	N4C—Au3C	1.996 (19)
C5C—C15C	1.490 (18)	N4D—Au3D	1.992 (18)
C5D—N5D	1.320 (19)	N5—N6	1.376 (18)
C5D—N9D	1.362 (18)	N5—Au3	1.96 (3)
C5D—C15D	1.498 (18)	N5B—N6B	1.392 (18)
C6—N6	1.342 (18)	N5B—Au3B	1.93 (2)
C6—N9	1.357 (18)	N5C—N6C	1.384 (18)
C6—C16	1.496 (17)	N5C—Au3C	1.99 (3)
C6B—N6B	1.313 (19)	N5D—N6D	1.379 (19)
C6B—N9B	1.321 (18)	N5D—Au3D	2.05 (3)
C6B—C16B	1.504 (18)	N6—Au1	1.95 (2)
C6C—N6C	1.310 (18)	N6B—Au1B	2.02 (3)
C6C—N9C	1.343 (18)	N6C—Au1C	2.00 (3)
C6C—C16C	1.502 (17)	N6D—Au1D	1.96 (3)
C6D—N6D	1.347 (18)	Au1—Au3	3.255 (2)
C6D—N9D	1.376 (19)	Au1—Au2B	3.299 (3)
C6D—C16D	1.494 (17)	Au1—Au2	3.375 (3)
C11—C31	1.439 (19)	Au1B—Au2	3.063 (3)
C11—C21	1.485 (19)	Au1B—Au3B	3.312 (3)
C11B—C31B	1.432 (19)	Au1C—Au2D	3.160 (3)
C11B—C21B	1.49 (2)	Au1C—Au3C	3.302 (2)
C11C—C31C	1.433 (19)	Au1C—Au2C	3.369 (2)
C11C—C21C	1.49 (2)	Au1D—Au2C	3.110 (3)
C11D—C31D	1.44 (2)	Au1D—Au3D	3.321 (3)
C11D—C21D	1.50 (2)	Au1D—Au2D	3.377 (2)
C12—C32	1.484 (19)	Au2—Au3	3.376 (3)
C12—C22	1.52 (2)	Au2B—Au3B	3.330 (3)
C12B—C32B	1.485 (19)	Au2C—Au3C	3.345 (2)
C12B—C22B	1.52 (2)	Au2D—Au3D	3.336 (2)
C12C—C32C	1.49 (2)	Au3—Au3B	3.349 (3)
C12C—C22C	1.517 (19)	Au3C—Au3D	3.332 (3)
C12D—C32D	1.494 (19)

N1—C1—N7	114 (2)	N4B—N3B—Au2B	115.2 (19)
N1—C1—C11	123 (2)	C3C—N3C—N4C	105.5 (17)
N7—C1—C11	123 (2)	C3C—N3C—Au2C	137.4 (16)
N1B—C1B—N7B	110.5 (19)	N4C—N3C—Au2C	117.0 (14)
N1B—C1B—C11B	123 (2)	C3D—N3D—N4D	104.2 (17)
N7B—C1B—C11B	126 (2)	C3D—N3D—Au2D	134.5 (16)
N1C—C1C—N7C	110.3 (17)	N4D—N3D—Au2D	120.5 (15)
N1C—C1C—C11C	125 (2)	C4—N4—N3	106.4 (19)
N7C—C1C—C11C	124 (2)	C4—N4—Au3	133 (2)
N1D—C1D—N7D	111 (2)	N3—N4—Au3	120.5 (19)
N1D—C1D—C11D	119 (2)	C4B—N4B—N3B	104 (2)
N7D—C1D—C11D	128 (2)	C4B—N4B—Au3B	132 (2)
N2—C2—N7	116 (2)	N3B—N4B—Au3B	124 (2)
N2—C2—C12	115 (2)	C4C—N4C—N3C	105.9 (16)
N7—C2—C12	127 (2)	C4C—N4C—Au3C	131.8 (15)
N2B—C2B—N7B	112 (2)	N3C—N4C—Au3C	121.8 (14)
N2B—C2B—C12B	121 (2)	C4D—N4D—N3D	107.4 (16)
N7B—C2B—C12B	127 (2)	C4D—N4D—Au3D	133.0 (15)
N2C—C2C—N7C	110.3 (18)	N3D—N4D—Au3D	118.6 (14)
N2C—C2C—C12C	127 (2)	C5—N5—N6	105 (2)
N7C—C2C—C12C	122 (2)	C5—N5—Au3	138.2 (19)
N2D—C2D—N7D	113 (2)	N6—N5—Au3	116.3 (19)
N2D—C2D—C12D	125 (2)	C5B—N5B—N6B	105 (2)
N7D—C2D—C12D	122 (2)	C5B—N5B—Au3B	132.8 (18)
N3—C3—N8	110 (2)	N6B—N5B—Au3B	121.5 (18)
N3—C3—C13	123 (2)	C5C—N5C—N6C	108 (2)
N8—C3—C13	126 (2)	C5C—N5C—Au3C	132.1 (18)
N3B—C3B—N8B	111 (2)	N6C—N5C—Au3C	119.5 (19)
N3B—C3B—C13B	125 (2)	C5D—N5D—N6D	109 (2)
N8B—C3B—C13B	123 (2)	C5D—N5D—Au3D	131 (2)
N3C—C3C—N8C	112.8 (18)	N6D—N5D—Au3D	116 (2)
N3C—C3C—C13C	121 (2)	C6—N6—N5	106 (2)
N8C—C3C—C13C	125 (2)	C6—N6—Au1	131.8 (18)
N3D—C3D—N8D	112.3 (18)	N5—N6—Au1	120.3 (17)
N3D—C3D—C13D	118 (2)	C6B—N6B—N5B	108 (2)
N8D—C3D—C13D	129 (2)	C6B—N6B—Au1B	133 (2)
N4—C4—N8	109 (2)	N5B—N6B—Au1B	116.7 (18)
N4—C4—C14	124 (3)	C6C—N6C—N5C	105 (2)
N8—C4—C14	125 (2)	C6C—N6C—Au1C	133 (2)
N4B—C4B—N8B	111 (2)	N5C—N6C—Au1C	116.8 (19)
N4B—C4B—C14B	125 (3)	C6D—N6D—N5D	104 (2)
N8B—C4B—C14B	120 (2)	C6D—N6D—Au1D	134.2 (19)
N4C—C4C—N8C	112.9 (17)	N5D—N6D—Au1D	122.1 (19)
N4C—C4C—C14C	121 (2)	C2—N7—C1	101 (2)
N8C—C4C—C14C	126.1 (18)	C2B—N7B—C1B	106 (2)
N4D—C4D—N8D	110.8 (16)	C1C—N7C—C2C	106.2 (18)
N4D—C4D—C14D	119.8 (19)	C2D—N7D—C1D	103 (2)
N8D—C4D—C14D	129.3 (18)	C3—N8—C4	106 (2)
N5—C5—N9	114 (2)	C3B—N8B—C4B	104 (2)
N5—C5—C15	122 (2)	C3C—N8C—C4C	102.5 (18)
N9—C5—C15	124 (3)	C4D—N8D—C3D	104.4 (18)
N5B—C5B—N9B	109 (2)	C6—N9—C5	101 (2)
N5B—C5B—C15B	126 (2)	C6B—N9B—C5B	106 (2)
N9B—C5B—C15B	124 (2)	C6C—N9C—C5C	105 (2)
N5C—C5C—N9C	109 (2)	C5D—N9D—C6D	103 (2)
N5C—C5C—C15C	126 (2)	N1—Au1—N6	170.3 (18)
N9C—C5C—C15C	125 (2)	N1—Au1—Au3	120.2 (9)
N5D—C5D—N9D	111 (2)	N6—Au1—Au3	60.3 (7)
N5D—C5D—C15D	123 (2)	N1—Au1—Au2B	80.4 (16)
N9D—C5D—C15D	126 (3)	N6—Au1—Au2B	109.0 (9)
N6—C6—N9	113 (2)	Au3—Au1—Au2B	106.89 (8)
N6—C6—C16	122 (2)	N1—Au1—Au2	60.1 (9)
N9—C6—C16	125 (2)	N6—Au1—Au2	121.5 (7)
N6B—C6B—N9B	109 (2)	Au3—Au1—Au2	61.18 (6)
N6B—C6B—C16B	123 (2)	Au2B—Au1—Au2	87.26 (7)
N9B—C6B—C16B	127 (2)	N1B—Au1B—N6B	174.8 (13)
N6C—C6C—N9C	112 (2)	N1B—Au1B—Au2	88.9 (11)
N6C—C6C—C16C	122 (2)	N6B—Au1B—Au2	95.0 (12)
N9C—C6C—C16C	126 (2)	N1B—Au1B—Au3B	115.9 (7)
N6D—C6D—N9D	112 (2)	N6B—Au1B—Au3B	60.5 (7)
N6D—C6D—C16D	124 (2)	Au2—Au1B—Au3B	93.95 (7)
N9D—C6D—C16D	123 (2)	N1C—Au1C—N6C	176.6 (15)
C31—C11—C21	123 (4)	N1C—Au1C—Au2D	82.0 (9)
C31—C11—C1	110 (2)	N6C—Au1C—Au2D	101.2 (11)
C21—C11—C1	113 (3)	N1C—Au1C—Au3C	119.5 (6)
C31B—C11B—C21B	113 (5)	N6C—Au1C—Au3C	61.4 (7)
C31B—C11B—C1B	114 (3)	Au2D—Au1C—Au3C	102.73 (7)
C21B—C11B—C1B	114 (3)	N1C—Au1C—Au2C	59.6 (6)
C31C—C11C—C21C	115 (5)	N6C—Au1C—Au2C	121.5 (7)
C31C—C11C—C1C	114 (3)	Au2D—Au1C—Au2C	89.67 (6)
C21C—C11C—C1C	114 (3)	Au3C—Au1C—Au2C	60.18 (5)
C31D—C11D—C21D	111 (6)	N6D—Au1D—N1D	175.5 (12)
C31D—C11D—C1D	108 (3)	N6D—Au1D—Au2C	99.4 (11)
C21D—C11D—C1D	111 (3)	N1D—Au1D—Au2C	82.1 (14)
C32—C12—C2	113 (2)	N6D—Au1D—Au3D	60.9 (7)
C32—C12—C22	101 (5)	N1D—Au1D—Au3D	123.2 (7)
C2—C12—C22	113 (3)	Au2C—Au1D—Au3D	98.03 (7)
C32B—C12B—C22B	129 (4)	N6D—Au1D—Au2D	120.6 (7)
C32B—C12B—C2B	109 (2)	N1D—Au1D—Au2D	63.4 (7)
C22B—C12B—C2B	111 (2)	Au2C—Au1D—Au2D	90.39 (7)
C32C—C12C—C2C	111 (2)	Au3D—Au1D—Au2D	59.75 (5)
C32C—C12C—C22C	113 (5)	N3—Au2—N2	174.4 (12)
C2C—C12C—C22C	110 (2)	N3—Au2—Au1B	87.2 (13)
C32D—C12D—C2D	111 (2)	N2—Au2—Au1B	96.2 (8)
C32D—C12D—C22D	98 (5)	N3—Au2—Au1	116.6 (7)
C2D—C12D—C22D	111 (3)	N2—Au2—Au1	59.2 (6)
C23—C13—C33	100 (5)	Au1B—Au2—Au1	88.33 (7)
C23—C13—C3	110 (5)	N3—Au2—Au3	59.0 (7)
C33—C13—C3	111 (3)	N2—Au2—Au3	116.6 (7)
C23B—C13B—C33B	128 (7)	Au1B—Au2—Au3	87.19 (7)
C23B—C13B—C3B	120 (7)	Au1—Au2—Au3	57.66 (5)
C33B—C13B—C3B	111 (3)	N2B—Au2B—N3B	177.2 (17)
C23C—C13C—C33C	102 (10)	N2B—Au2B—Au1	105.2 (14)
C23C—C13C—C3C	110 (10)	N3B—Au2B—Au1	77.5 (11)
C33C—C13C—C3C	110 (3)	N2B—Au2B—Au3B	121.5 (8)
C23D—C13D—C33D	117 (3)	N3B—Au2B—Au3B	59.9 (8)
C23D—C13D—C3D	117 (4)	Au1—Au2B—Au3B	70.64 (6)
C33D—C13D—C3D	113 (3)	N2C—Au2C—N3C	177.2 (15)
C34—C14—C4	110 (2)	N2C—Au2C—Au1D	97.7 (13)
C34—C14—C24	120 (4)	N3C—Au2C—Au1D	84.9 (10)
C4—C14—C24	114 (3)	N2C—Au2C—Au3C	119.7 (7)
C34B—C14B—C4B	112 (2)	N3C—Au2C—Au3C	61.5 (6)
C34B—C14B—C24B	112 (5)	Au1D—Au2C—Au3C	82.40 (6)
C4B—C14B—C24B	109 (3)	N2C—Au2C—Au1C	60.9 (7)
C34C—C14C—C4C	112 (2)	N3C—Au2C—Au1C	120.4 (6)
C34C—C14C—C24C	106 (3)	Au1D—Au2C—Au1C	86.54 (6)
C4C—C14C—C24C	110 (2)	Au3C—Au2C—Au1C	58.92 (4)
C34D—C14D—C4D	111 (2)	N3D—Au2D—N2D	174.2 (13)
C34D—C14D—C24D	111 (3)	N3D—Au2D—Au1C	85.4 (10)
C4D—C14D—C24D	111 (2)	N2D—Au2D—Au1C	99.0 (7)
C25B—C15B—C35B	118 (5)	N3D—Au2D—Au3D	60.2 (6)
C25B—C15B—C5B	113 (3)	N2D—Au2D—Au3D	117.0 (6)
C35B—C15B—C5B	112 (3)	Au1C—Au2D—Au3D	76.93 (6)
C35C—C15C—C25C	128 (7)	N3D—Au2D—Au1D	119.3 (6)
C35C—C15C—C5C	110 (3)	N2D—Au2D—Au1D	57.7 (6)
C25C—C15C—C5C	113 (3)	Au1C—Au2D—Au1D	85.62 (6)
C25D—C15D—C35D	104 (5)	Au3D—Au2D—Au1D	59.30 (5)
C25D—C15D—C5D	109 (3)	N5—Au3—N4	174.8 (16)
C35D—C15D—C5D	108 (2)	N5—Au3—Au1	61.8 (8)
C36—C16—C6	112 (3)	N4—Au3—Au1	121.4 (9)
C36—C16—C26	106 (4)	N5—Au3—Au3B	78.8 (11)
C6—C16—C26	111 (4)	N4—Au3—Au3B	105.9 (13)
C36B—C16B—C6B	111 (3)	Au1—Au3—Au3B	70.91 (6)
C36B—C16B—C26B	118 (5)	N5—Au3—Au2	122.7 (8)
C6B—C16B—C26B	105 (4)	N4—Au3—Au2	60.2 (9)
C26C—C16C—C36C	118 (4)	Au1—Au3—Au2	61.16 (6)
C26C—C16C—C6C	107 (4)	Au3B—Au3—Au2	87.82 (7)
C36C—C16C—C6C	111 (3)	N4B—Au3B—N5B	170.9 (18)
C26D—C16D—C36D	115 (4)	N4B—Au3B—Au1B	121.9 (10)
C26D—C16D—C6D	111 (4)	N5B—Au3B—Au1B	61.1 (7)
C36D—C16D—C6D	109 (3)	N4B—Au3B—Au2B	60.8 (9)
C1—N1—N2	102.9 (19)	N5B—Au3B—Au2B	122.3 (7)
C1—N1—Au1	133 (2)	Au1B—Au3B—Au2B	61.35 (5)
N2—N1—Au1	124 (2)	N4B—Au3B—Au3	115.0 (16)
C1B—N1B—N2B	105.7 (18)	N5B—Au3B—Au3	73.3 (9)
C1B—N1B—Au1B	129.0 (17)	Au1B—Au3B—Au3	83.73 (6)
N2B—N1B—Au1B	125.1 (18)	Au2B—Au3B—Au3	104.06 (7)
C1C—N1C—N2C	105.4 (17)	N5C—Au3C—N4C	177.4 (13)
C1C—N1C—Au1C	134.0 (15)	N5C—Au3C—Au1C	60.6 (8)
N2C—N1C—Au1C	120.5 (16)	N4C—Au3C—Au1C	120.5 (6)
C1D—N1D—N2D	105.3 (19)	N5C—Au3C—Au3D	76.3 (11)
C1D—N1D—Au1D	140.0 (17)	N4C—Au3C—Au3D	106.2 (8)
N2D—N1D—Au1D	114.6 (18)	Au1C—Au3C—Au3D	75.11 (5)
C2—N2—N1	106.1 (18)	N5C—Au3C—Au2C	121.3 (8)
C2—N2—Au2	137.5 (18)	N4C—Au3C—Au2C	59.7 (6)
N1—N2—Au2	115.8 (17)	Au1C—Au3C—Au2C	60.90 (5)
C2B—N2B—N1B	105.5 (18)	Au3D—Au3C—Au2C	93.32 (6)
C2B—N2B—Au2B	138.3 (19)	N4D—Au3D—N5D	177.9 (11)
N1B—N2B—Au2B	116.1 (18)	N4D—Au3D—Au1D	121.0 (5)
C2C—N2C—N1C	107.2 (18)	N5D—Au3D—Au1D	61.0 (8)
C2C—N2C—Au2C	133.2 (18)	N4D—Au3D—Au3C	109.5 (7)
N1C—N2C—Au2C	118.9 (17)	N5D—Au3D—Au3C	70.0 (16)
C2D—N2D—N1D	106.7 (18)	Au1D—Au3D—Au3C	79.53 (6)
C2D—N2D—Au2D	128.8 (16)	N4D—Au3D—Au2D	60.0 (5)
N1D—N2D—Au2D	124.2 (16)	N5D—Au3D—Au2D	122.0 (8)
C3—N3—N4	106.9 (19)	Au1D—Au3D—Au2D	60.96 (5)
C3—N3—Au2	132.9 (19)	Au3C—Au3D—Au2D	98.43 (6)
N4—N3—Au2	120.2 (18)	C35—C15—C25	131 (4)
C3B—N3B—N4B	108 (2)	C35—C15—C5	107 (4)
C3B—N3B—Au2B	135 (2)	C25—C15—C5	121 (4)

(2.70GPa_Au3triazole-FORM-I) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

0.5(C₄₈H₈₄Au₆N₁₈)	F(000) = 11664
M_r = 1047.57	D_x = 2.753 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6701 Å
a = 37.163 (7) Å	Cell parameters from 9861 reflections
b = 13.417 (3) Å	θ = 2.5–30.3°
c = 30.421 (6) Å	µ = 14.44 mm⁻¹
β = 88.48 (3)°	T = 293 K
V = 15163 (5) Å³	Block, colourless
Z = 24	0.08 × 0.08 × 0.05 mm

Data collection top

Bruker APEX-II CCD diffractometer	11084 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.000
φ and ω scans	θ_max = 31.1°, θ_min = 1.3°
Absorption correction: multi-scan SADABS	h = −42→42
T_min = 0.807, T_max = 0.973	k = −17→0
14228 measured reflections	l = −46→0
14228 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.050	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.172	H-atom parameters constrained
S = 1.06	w = 1/[σ²(F_o²) + (0.0988P)² + 66.6082P] where P = (F_o² + 2F_c²)/3
14228 reflections	(Δ/σ)_max = 0.001
514 parameters	Δρ_max = 3.46 e Å⁻³
170 restraints	Δρ_min = −2.75 e Å⁻³

Special details top

Experimental. Data was collected in a Merril Bassett DAC. DAC opening angle of 40 degrees. The sample was collected, rotated 120 degrees and collected again. The data sets were merged in XPREP to produce the final data set. The values of _cell_measurement_reflns_used; _cell_measurement_theta_min; _cell_measurement_theta_max; _exptl_absorpt_correction_T_min; _exptl_absorpt_correction_T_max provide above are for the first orientation of the cell. The values for the second orientation are provided below cell_measurement_reflns_used 9385 cell_measurement_theta_min 2.75 cell_measurement_theta_max 27.57 exptl_absorpt_correction_T_min 0.8164 exptl_absorpt_correction_T_max 0.9620 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ···0.458 Note Low completeness due to shadowing of diffraction from the cell. CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside DENSD01_ALERT_1_A The ratio of the submitted crystal density and that calculated from the formula is outside the range 0.90 <> 1.10 PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by ..1046.59 Check The molecular formula has not changed during the pressure series but in this data-set it was not possible to determine the position of one hydrogen due to the weak data quality and unusual geometry of the iso-propyl group to which the hydrogen was bonded. Therefore we have used the expected values from the previous datasets as they are correct.

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

	x	y	z	U_iso*/U_eq
C1	−0.0673 (4)	0.2787 (8)	0.2610 (4)	0.029 (3)*
C1C	0.2731 (3)	0.6936 (8)	0.0987 (3)	0.025 (2)*
C1D	0.3931 (3)	0.7216 (7)	0.0584 (3)	0.022 (2)*
C2	−0.0349 (3)	0.2522 (7)	0.2038 (3)	0.023 (2)*
C2C	0.3020 (3)	0.7369 (7)	0.0408 (3)	0.022 (2)*
C2D	0.3705 (4)	0.7493 (8)	0.1210 (3)	0.027 (2)*
C3	0.0238 (4)	0.5848 (8)	0.1035 (3)	0.026 (2)*
C3C	0.3534 (4)	0.4044 (8)	−0.0728 (3)	0.027 (3)*
C3D	0.3283 (3)	0.4095 (7)	0.2352 (3)	0.022 (2)*
C4	0.0106 (4)	0.7299 (7)	0.1253 (3)	0.025 (2)*
C4C	0.3428 (3)	0.2571 (7)	−0.0500 (3)	0.022 (2)*
C4D	0.3296 (3)	0.2680 (7)	0.2066 (3)	0.020 (2)*
C5	−0.0806 (4)	0.7999 (8)	0.2769 (3)	0.026 (2)*
C5C	0.2544 (4)	0.1832 (9)	0.1074 (4)	0.037 (3)*
C5D	0.4041 (4)	0.1922 (8)	0.0434 (3)	0.027 (3)*
C6	−0.0932 (3)	0.6826 (7)	0.3215 (3)	0.021 (2)*
C6C	0.2506 (3)	0.3009 (8)	0.1543 (3)	0.023 (2)*
C6D	0.4206 (3)	0.3133 (7)	0.0024 (3)	0.020 (2)*
C11	−0.0928 (5)	0.2677 (11)	0.2993 (4)	0.040 (3)*
H11	−0.0970	0.1963	0.3039	0.048*
C11C	0.2476 (3)	0.6862 (9)	0.1382 (3)	0.030 (3)*
H11C	0.2293	0.6367	0.1310	0.036*
C11D	0.4133 (3)	0.7351 (9)	0.0153 (3)	0.029 (3)*
H11D	0.4069	0.8012	0.0043	0.034*
C12	−0.0182 (3)	0.1996 (9)	0.1648 (3)	0.027 (2)*
H12	−0.0025	0.2465	0.1486	0.032*
C12C	0.3166 (4)	0.7953 (9)	0.0026 (3)	0.030 (3)*
H12C	0.3371	0.7579	−0.0099	0.036*
C12D	0.3603 (4)	0.8017 (10)	0.1640 (4)	0.034 (3)*
H12D	0.3567	0.7513	0.1870	0.041*
C13	0.0360 (4)	0.4998 (8)	0.0748 (4)	0.030 (3)*
H13	0.0515	0.4567	0.0922	0.036*
C13C	0.3662 (4)	0.4915 (9)	−0.0995 (4)	0.033 (3)*
H13C	0.3827	0.5304	−0.0816	0.039*
C13D	0.3244 (4)	0.4903 (8)	0.2690 (4)	0.031 (3)*
H13D	0.3359	0.4649	0.2954	0.037*
C14	0.0045 (3)	0.8391 (8)	0.1277 (4)	0.030 (3)*
H14	0.0025	0.8589	0.1587	0.036*
C14C	0.3388 (3)	0.1465 (8)	−0.0471 (4)	0.030 (3)*
H14C	0.3403	0.1275	−0.0161	0.036*
C14D	0.3308 (4)	0.1577 (8)	0.1989 (4)	0.030 (3)*
H14D	0.3277	0.1446	0.1675	0.036*
C15	−0.0788 (4)	0.8987 (9)	0.2551 (4)	0.036 (3)*
H15	−0.1020	0.9307	0.2615	0.043*
C15C	0.2503 (5)	0.0824 (9)	0.0857 (4)	0.044 (4)*
H15C	0.2247	0.0653	0.0893	0.053*
C15D	0.4011 (4)	0.0920 (9)	0.0640 (4)	0.039 (3)*
H15D	0.4071	0.0411	0.0419	0.047*
C16	−0.1128 (4)	0.6231 (9)	0.3563 (3)	0.029 (3)*
H16	−0.0984	0.5642	0.3630	0.035*
C16C	0.2411 (4)	0.3647 (8)	0.1928 (3)	0.026 (2)*
H16C	0.2620	0.4058	0.2000	0.032*
C16D	0.4382 (4)	0.3754 (8)	−0.0329 (3)	0.025 (2)*
H16D	0.4206	0.4229	−0.0441	0.030*
C21	−0.1281 (5)	0.3151 (13)	0.2911 (6)	0.058 (5)*
H21A	−0.1249	0.3856	0.2874	0.087*
H21B	−0.1443	0.3027	0.3156	0.087*
H21C	−0.1380	0.2874	0.2649	0.087*
C21C	0.2283 (5)	0.7827 (10)	0.1471 (5)	0.047 (4)*
H21D	0.2113	0.7740	0.1711	0.070*
H21E	0.2159	0.8029	0.1213	0.070*
H21F	0.2455	0.8330	0.1546	0.070*
C21D	0.4527 (4)	0.7364 (13)	0.0222 (5)	0.052 (4)*
H21G	0.4582	0.7863	0.0436	0.078*
H21H	0.4651	0.7513	−0.0051	0.078*
H21I	0.4602	0.6723	0.0326	0.078*
C22	−0.0467 (5)	0.1605 (12)	0.1337 (5)	0.054 (4)*
H22A	−0.0644	0.1227	0.1503	0.080*
H22B	−0.0355	0.1186	0.1118	0.080*
H22C	−0.0582	0.2157	0.1198	0.080*
C22C	0.2892 (5)	0.8043 (13)	−0.0328 (5)	0.062 (5)*
H22D	0.2811	0.7391	−0.0409	0.093*
H22E	0.3000	0.8364	−0.0581	0.093*
H22F	0.2691	0.8431	−0.0221	0.093*
C22D	0.3916 (5)	0.8677 (14)	0.1760 (6)	0.074 (6)*
H22G	0.3956	0.9166	0.1533	0.111*
H22H	0.4128	0.8277	0.1788	0.111*
H22I	0.3861	0.9005	0.2034	0.111*
C23	0.0049 (5)	0.4399 (15)	0.0611 (6)	0.073 (6)*
H23A	−0.0078	0.4149	0.0868	0.110*
H23B	0.0132	0.3851	0.0433	0.110*
H23C	−0.0110	0.4809	0.0445	0.110*
C23C	0.3358 (4)	0.5575 (10)	−0.1115 (4)	0.038 (3)*
H23D	0.3169	0.5181	−0.1236	0.058*
H23E	0.3441	0.6054	−0.1329	0.058*
H23F	0.3268	0.5916	−0.0857	0.058*
C23D	0.3426 (4)	0.5860 (9)	0.2583 (4)	0.033 (3)*
H23G	0.3285	0.6227	0.2379	0.049*
H23H	0.3660	0.5729	0.2455	0.049*
H23I	0.3450	0.6244	0.2847	0.049*
C24	−0.0308 (4)	0.8623 (11)	0.1057 (4)	0.042 (3)*
H24A	−0.0293	0.8419	0.0755	0.063*
H24B	−0.0353	0.9327	0.1073	0.063*
H24C	−0.0500	0.8270	0.1206	0.063*
C24C	0.3013 (4)	0.1178 (12)	−0.0626 (5)	0.046 (4)*
H24D	0.2834	0.1537	−0.0457	0.069*
H24E	0.2977	0.0475	−0.0586	0.069*
H24F	0.2994	0.1342	−0.0931	0.069*
C24D	0.3666 (4)	0.1191 (12)	0.2120 (5)	0.053 (4)*
H24G	0.3853	0.1562	0.1971	0.079*
H24H	0.3686	0.0499	0.2043	0.079*
H24I	0.3689	0.1264	0.2432	0.079*
C25	−0.0745 (5)	0.8975 (11)	0.2064 (4)	0.038 (3)*
H25A	−0.0512	0.8715	0.1982	0.057*
H25B	−0.0767	0.9642	0.1953	0.057*
H25C	−0.0928	0.8562	0.1942	0.057*
C25C	0.2577 (5)	0.0834 (12)	0.0390 (4)	0.049 (4)*
H25D	0.2821	0.1037	0.0334	0.073*
H25E	0.2417	0.1293	0.0252	0.073*
H25F	0.2541	0.0178	0.0273	0.073*
C25D	0.4269 (6)	0.0877 (18)	0.0986 (6)	0.108 (9)*
H25G	0.4481	0.1243	0.0898	0.162*
H25H	0.4332	0.0195	0.1040	0.162*
H25I	0.4166	0.1165	0.1249	0.162*
C26	−0.1485 (4)	0.5889 (12)	0.3389 (5)	0.047 (4)*
H26A	−0.1606	0.6445	0.3260	0.070*
H26B	−0.1631	0.5625	0.3627	0.070*
H26C	−0.1445	0.5382	0.3171	0.070*
C26C	0.2107 (4)	0.4309 (10)	0.1802 (4)	0.033 (3)*
H26D	0.2187	0.4751	0.1571	0.049*
H26E	0.2028	0.4693	0.2052	0.049*
H26F	0.1912	0.3910	0.1701	0.049*
C26D	0.4688 (4)	0.4326 (11)	−0.0122 (4)	0.041 (3)*
H26G	0.4601	0.4651	0.0141	0.061*
H26H	0.4779	0.4816	−0.0326	0.061*
H26I	0.4877	0.3871	−0.0051	0.061*
C31	−0.0762 (5)	0.3095 (12)	0.3410 (5)	0.047 (4)*
H31A	−0.0541	0.2755	0.3464	0.071*
H31B	−0.0927	0.2998	0.3655	0.071*
H31C	−0.0716	0.3794	0.3372	0.071*
C31C	0.2656 (4)	0.6503 (10)	0.1777 (4)	0.034 (3)*
H31D	0.2822	0.6999	0.1873	0.051*
H31E	0.2783	0.5898	0.1709	0.051*
H31F	0.2479	0.6379	0.2006	0.051*
C31D	0.4044 (4)	0.6636 (9)	−0.0189 (4)	0.031 (3)*
H31G	0.4164	0.6822	−0.0460	0.046*
H31H	0.3789	0.6633	−0.0227	0.046*
H31I	0.4121	0.5982	−0.0104	0.046*
C32	0.0044 (4)	0.1163 (10)	0.1816 (5)	0.043 (4)*
H32A	0.0208	0.1419	0.2027	0.065*
H32B	0.0177	0.0866	0.1575	0.065*
H32C	−0.0109	0.0670	0.1953	0.065*
C32C	0.3304 (5)	0.8958 (10)	0.0161 (5)	0.042 (4)*
H32D	0.3110	0.9344	0.0287	0.064*
H32E	0.3404	0.9297	−0.0092	0.064*
H32F	0.3487	0.8874	0.0375	0.064*
C32D	0.3262 (5)	0.8608 (13)	0.1600 (5)	0.060 (5)*
H32G	0.3298	0.9127	0.1386	0.090*
H32H	0.3197	0.8898	0.1879	0.090*
H32I	0.3072	0.8176	0.1508	0.090*
C33	0.0575 (5)	0.5342 (12)	0.0353 (5)	0.051 (4)*
H33A	0.0439	0.5826	0.0195	0.077*
H33B	0.0628	0.4783	0.0165	0.077*
H33C	0.0795	0.5638	0.0446	0.077*
C33C	0.3867 (5)	0.4558 (11)	−0.1399 (4)	0.041 (3)*
H33D	0.3732	0.4046	−0.1540	0.062*
H33E	0.4096	0.4295	−0.1315	0.062*
H33F	0.3905	0.5105	−0.1598	0.062*
C33D	0.2855 (4)	0.5037 (10)	0.2814 (4)	0.033 (3)*
H33G	0.2726	0.5243	0.2560	0.049*
H33H	0.2832	0.5537	0.3039	0.049*
H33I	0.2759	0.4418	0.2922	0.049*
C34	0.0345 (4)	0.8974 (10)	0.1059 (4)	0.036 (3)*
H34A	0.0571	0.8752	0.1169	0.054*
H34B	0.0314	0.9670	0.1123	0.054*
H34C	0.0342	0.8873	0.0747	0.054*
C34C	0.3681 (4)	0.0928 (11)	−0.0723 (5)	0.046 (4)*
H34D	0.3665	0.1078	−0.1030	0.069*
H34E	0.3655	0.0223	−0.0679	0.069*
H34F	0.3911	0.1139	−0.0621	0.069*
C34D	0.3020 (4)	0.1042 (10)	0.2248 (4)	0.037 (3)*
H34G	0.3071	0.0341	0.2248	0.056*
H34H	0.2791	0.1156	0.2117	0.056*
H34I	0.3013	0.1286	0.2545	0.056*
C35	−0.0529 (4)	0.9603 (11)	0.2735 (5)	0.043 (4)*
H35A	−0.0596	0.9743	0.3035	0.064*
H35B	−0.0514	1.0216	0.2572	0.064*
H35C	−0.0300	0.9274	0.2723	0.064*
C35C	0.2691 (5)	0.0116 (11)	0.1114 (5)	0.048 (4)*
H35D	0.2932	0.0346	0.1158	0.072*
H35E	0.2698	−0.0514	0.0964	0.072*
H35F	0.2569	0.0038	0.1394	0.072*
C35D	0.3654 (4)	0.0720 (11)	0.0825 (5)	0.047 (4)*
H35G	0.3631	0.1024	0.1110	0.070*
H35H	0.3620	0.0013	0.0852	0.070*
H35I	0.3476	0.0991	0.0635	0.070*
C36	−0.1172 (5)	0.6843 (10)	0.3969 (4)	0.040 (3)*
H36A	−0.0952	0.7191	0.4022	0.059*
H36B	−0.1230	0.6417	0.4214	0.059*
H36C	−0.1363	0.7316	0.3932	0.059*
C36C	0.2299 (4)	0.3046 (9)	0.2321 (4)	0.033 (3)*
H36D	0.2088	0.2668	0.2256	0.049*
H36E	0.2248	0.3483	0.2564	0.049*
H36F	0.2490	0.2600	0.2395	0.049*
C36D	0.4518 (5)	0.3116 (11)	−0.0698 (4)	0.044 (4)*
H36G	0.4345	0.2603	−0.0754	0.065*
H36H	0.4742	0.2817	−0.0619	0.065*
H36I	0.4554	0.3517	−0.0956	0.065*
N1	−0.0516 (3)	0.3660 (7)	0.2501 (3)	0.026 (2)*
N1C	0.2865 (3)	0.6097 (7)	0.0811 (3)	0.026 (2)*
N1D	0.3839 (3)	0.6318 (7)	0.0744 (3)	0.022 (2)*
N2	−0.0309 (3)	0.3462 (7)	0.2126 (3)	0.022 (2)*
N2C	0.3045 (3)	0.6386 (7)	0.0434 (3)	0.023 (2)*
N2D	0.3694 (3)	0.6525 (7)	0.1164 (3)	0.023 (2)*
N3	0.0076 (3)	0.5750 (7)	0.1424 (3)	0.025 (2)*
N3C	0.3367 (3)	0.4141 (7)	−0.0334 (3)	0.0212 (19)*
N3D	0.3385 (3)	0.4249 (6)	0.1934 (3)	0.0205 (19)*
N4	0.0005 (3)	0.6693 (7)	0.1576 (3)	0.022 (2)*
N4C	0.3310 (3)	0.3177 (7)	−0.0188 (3)	0.027 (2)*
N4D	0.3394 (3)	0.3312 (7)	0.1748 (3)	0.023 (2)*
N5	−0.0623 (3)	0.7203 (7)	0.2629 (3)	0.025 (2)*
N5C	0.2731 (3)	0.2565 (7)	0.0905 (3)	0.030 (2)*
N5D	0.3907 (3)	0.2752 (6)	0.0612 (3)	0.023 (2)*
N6	−0.0712 (3)	0.6431 (7)	0.2914 (3)	0.025 (2)*
N6C	0.2707 (3)	0.3329 (7)	0.1207 (3)	0.024 (2)*
N6D	0.4014 (3)	0.3541 (7)	0.0358 (3)	0.023 (2)*
N7	−0.0573 (3)	0.2054 (8)	0.2328 (3)	0.035 (3)*
N7C	0.2829 (3)	0.7752 (7)	0.0743 (3)	0.026 (2)*
N7D	0.3860 (3)	0.7959 (7)	0.0866 (3)	0.031 (2)*
N8	0.0263 (3)	0.6812 (6)	0.0914 (3)	0.023 (2)*
N8C	0.3572 (3)	0.3082 (6)	−0.0842 (3)	0.023 (2)*
N8D	0.3224 (3)	0.3139 (7)	0.2444 (3)	0.025 (2)*
N9	−0.0995 (3)	0.7807 (7)	0.3143 (3)	0.028 (2)*
N9C	0.2392 (3)	0.2062 (7)	0.1471 (3)	0.032 (2)*
N9D	0.4232 (3)	0.2155 (7)	0.0065 (3)	0.030 (2)*
Au1	−0.059211 (15)	0.50494 (3)	0.271899 (14)	0.02416 (12)
Au1C	0.282107 (15)	0.47163 (4)	0.100680 (14)	0.02615 (13)
Au1D	0.391008 (14)	0.49224 (3)	0.055087 (14)	0.02348 (12)
Au2	−0.009398 (15)	0.45977 (3)	0.178401 (14)	0.02472 (12)
Au2C	0.322321 (15)	0.52830 (3)	0.004552 (14)	0.02391 (12)
Au2D	0.352621 (15)	0.53923 (3)	0.154320 (13)	0.02374 (12)
Au3	−0.029473 (15)	0.69216 (4)	0.211617 (14)	0.02675 (13)
Au3C	0.302966 (15)	0.28817 (4)	0.036577 (14)	0.02768 (13)
Au3D	0.362868 (15)	0.30630 (3)	0.116568 (13)	0.02434 (12)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0317 (4)	0.0169 (3)	0.0238 (2)	0.00091 (15)	0.0002 (2)	−0.00093 (15)
Au1C	0.0322 (5)	0.0222 (3)	0.02382 (19)	−0.00176 (16)	0.0031 (2)	0.00381 (16)
Au1D	0.0318 (4)	0.0163 (3)	0.02225 (19)	0.00166 (14)	0.0023 (2)	−0.00062 (15)
Au2	0.0322 (4)	0.0181 (3)	0.02374 (19)	−0.00235 (15)	0.0018 (2)	0.00429 (15)
Au2C	0.0294 (4)	0.0184 (3)	0.02367 (19)	0.00066 (14)	0.0043 (2)	−0.00215 (15)
Au2D	0.0324 (4)	0.0167 (3)	0.02193 (18)	0.00099 (14)	0.0037 (2)	0.00248 (15)
Au3	0.0322 (5)	0.0219 (3)	0.0256 (2)	0.00187 (15)	0.0082 (2)	0.00176 (16)
Au3C	0.0343 (5)	0.0239 (3)	0.0244 (2)	0.00232 (16)	0.0075 (2)	0.00255 (16)
Au3D	0.0324 (4)	0.0200 (3)	0.02020 (18)	0.00008 (15)	0.0080 (2)	−0.00123 (15)

Geometric parameters (Å, º) top

C1—N1	1.346 (12)	C23—H23C	0.9600
C1—N7	1.350 (12)	C23C—H23D	0.9600
C1—C11	1.489 (17)	C23C—H23E	0.9600
C1C—N1C	1.338 (12)	C23C—H23F	0.9600
C1C—N7C	1.366 (11)	C23D—H23G	0.9600
C1C—C11C	1.513 (12)	C23D—H23H	0.9600
C1D—N7D	1.337 (11)	C23D—H23I	0.9600
C1D—N1D	1.340 (11)	C24—H24A	0.9600
C1D—C11D	1.504 (11)	C24—H24B	0.9600
C2—N2	1.299 (11)	C24—H24C	0.9600
C2—N7	1.352 (12)	C24C—H24D	0.9600
C2—C12	1.502 (12)	C24C—H24E	0.9600
C2C—N2C	1.323 (11)	C24C—H24F	0.9600
C2C—N7C	1.331 (11)	C24D—H24G	0.9600
C2C—C12C	1.492 (12)	C24D—H24H	0.9600
C2D—N2D	1.307 (12)	C24D—H24I	0.9600
C2D—N7D	1.336 (12)	C25—H25A	0.9600
C2D—C12D	1.523 (12)	C25—H25B	0.9600
C3—N3	1.321 (11)	C25—H25C	0.9600
C3—N8	1.347 (11)	C25C—H25D	0.9600
C3—C13	1.499 (12)	C25C—H25E	0.9600
C3C—N3C	1.341 (11)	C25C—H25F	0.9600
C3C—N8C	1.343 (12)	C25D—H25G	0.9600
C3C—C13C	1.495 (12)	C25D—H25H	0.9600
C3D—N8D	1.331 (11)	C25D—H25I	0.9600
C3D—N3D	1.334 (10)	C26—H26A	0.9600
C3D—C13D	1.498 (12)	C26—H26B	0.9600
C4—N4	1.323 (11)	C26—H26C	0.9600
C4—N8	1.341 (11)	C26C—H26D	0.9600
C4—C14	1.484 (12)	C26C—H26E	0.9600
C4C—N4C	1.316 (11)	C26C—H26F	0.9600
C4C—N8C	1.346 (11)	C26D—H26G	0.9600
C4C—C14C	1.494 (12)	C26D—H26H	0.9600
C4D—N8D	1.326 (11)	C26D—H26I	0.9600
C4D—N4D	1.329 (11)	C31—H31A	0.9600
C4D—C14D	1.498 (12)	C31—H31B	0.9600
C5—N5	1.331 (12)	C31—H31C	0.9600
C5—N9	1.347 (11)	C31C—H31D	0.9600
C5—C15	1.482 (12)	C31C—H31E	0.9600
C5C—N5C	1.302 (13)	C31C—H31F	0.9600
C5C—N9C	1.356 (12)	C31D—H31G	0.9600
C5C—C15C	1.514 (13)	C31D—H31H	0.9600
C5D—N5D	1.329 (12)	C31D—H31I	0.9600
C5D—N9D	1.350 (11)	C32—H32A	0.9600
C5D—C15D	1.487 (12)	C32—H32B	0.9600
C6—N6	1.323 (11)	C32—H32C	0.9600
C6—N9	1.355 (11)	C32C—H32D	0.9600
C6—C16	1.499 (12)	C32C—H32E	0.9600
C6C—N6C	1.323 (11)	C32C—H32F	0.9600
C6C—N9C	1.358 (12)	C32D—H32G	0.9600
C6C—C16C	1.485 (11)	C32D—H32H	0.9600
C6D—N9D	1.322 (11)	C32D—H32I	0.9600
C6D—N6D	1.344 (11)	C33—H33A	0.9600
C6D—C16D	1.495 (11)	C33—H33B	0.9600
C11—C21	1.49 (2)	C33—H33C	0.9600
C11—C31	1.53 (2)	C33C—H33D	0.9600
C11—H11	0.9800	C33C—H33E	0.9600
C11C—C31C	1.471 (13)	C33C—H33F	0.9600
C11C—C21C	1.501 (13)	C33D—H33G	0.9600
C11C—H11C	0.9800	C33D—H33H	0.9600
C11D—C31D	1.460 (13)	C33D—H33I	0.9600
C11D—C21D	1.483 (15)	C34—H34A	0.9600
C11D—H11D	0.9800	C34—H34B	0.9600
C12—C32	1.495 (14)	C34—H34C	0.9600
C12—C22	1.532 (14)	C34C—H34D	0.9600
C12—H12	0.9800	C34C—H34E	0.9600
C12C—C32C	1.504 (14)	C34C—H34F	0.9600
C12C—C22C	1.505 (15)	C34D—H34G	0.9600
C12C—H12C	0.9800	C34D—H34H	0.9600
C12D—C32D	1.503 (15)	C34D—H34I	0.9600
C12D—C22D	1.513 (15)	C35—H35A	0.9600
C12D—H12D	0.9800	C35—H35B	0.9600
C13—C23	1.475 (16)	C35—H35C	0.9600
C13—C33	1.498 (14)	C35C—H35D	0.9600
C13—H13	0.9800	C35C—H35E	0.9600
C13C—C23C	1.489 (14)	C35C—H35F	0.9600
C13C—C33C	1.507 (13)	C35D—H35G	0.9600
C13C—H13C	0.9800	C35D—H35H	0.9600
C13D—C23D	1.483 (13)	C35D—H35I	0.9600
C13D—C33D	1.494 (14)	C36—H36A	0.9600
C13D—H13D	0.9800	C36—H36B	0.9600
C14—C34	1.499 (14)	C36—H36C	0.9600
C14—C24	1.520 (14)	C36C—H36D	0.9600
C14—H14	0.9800	C36C—H36E	0.9600
C14C—C34C	1.501 (14)	C36C—H36F	0.9600
C14C—C24C	1.530 (14)	C36D—H36G	0.9600
C14C—H14C	0.9800	C36D—H36H	0.9600
C14D—C24D	1.494 (15)	C36D—H36I	0.9600
C14D—C34D	1.496 (13)	N1—N2	1.384 (11)
C14D—H14D	0.9800	N1—Au1	1.996 (10)
C15—C35	1.396 (14)	N1C—N2C	1.369 (11)
C15—C25	1.485 (13)	N1C—Au1C	1.951 (9)
C15—H15	0.9800	N1D—N2D	1.402 (10)
C15C—C35C	1.426 (15)	N1D—Au1D	1.977 (9)
C15C—C25C	1.440 (13)	N2—Au2	2.000 (9)
C15C—H15C	0.9800	N2C—Au2C	1.995 (9)
C15D—C25D	1.444 (16)	N2D—Au2D	1.998 (9)
C15D—C35D	1.450 (14)	N3—N4	1.370 (11)
C15D—H15D	0.9800	N3—Au2	1.988 (9)
C16—C36	1.490 (13)	N3C—N4C	1.382 (11)
C16—C26	1.512 (14)	N3C—Au2C	1.983 (9)
C16—H16	0.9800	N3D—N4D	1.379 (10)
C16C—C36C	1.492 (12)	N3D—Au2D	2.002 (8)
C16C—C26C	1.496 (18)	N4—Au3	1.982 (9)
C16C—H16C	0.9800	N4C—Au3C	1.997 (9)
C16D—C36D	1.488 (13)	N4D—Au3D	1.982 (9)
C16D—C26D	1.522 (19)	N5—N6	1.385 (11)
C16D—H16D	0.9800	N5—Au3	1.989 (9)
C21—H21A	0.9600	N5C—N6C	1.378 (11)
C21—H21B	0.9600	N5C—Au3C	2.002 (9)
C21—H21C	0.9600	N5D—N6D	1.362 (11)
C21C—H21D	0.9600	N5D—Au3D	1.997 (9)
C21C—H21E	0.9600	N6—Au1	1.992 (9)
C21C—H21F	0.9600	N6C—Au1C	2.000 (9)
C21D—H21G	0.9600	N6D—Au1D	1.979 (9)
C21D—H21H	0.9600	Au1—Au2ⁱ	3.0592 (11)
C21D—H21I	0.9600	Au1—Au3	3.2843 (8)
C22—H22A	0.9600	Au1C—Au3C	3.2221 (8)
C22—H22B	0.9600	Au1C—Au2D	3.2525 (11)
C22—H22C	0.9600	Au1C—Au2C	3.3365 (10)
C22C—H22D	0.9600	Au1D—Au2C	3.0531 (11)
C22C—H22E	0.9600	Au1D—Au3D	3.2729 (8)
C22C—H22F	0.9600	Au1D—Au2D	3.3642 (10)
C22D—H22G	0.9600	Au2—Au1ⁱ	3.0592 (11)
C22D—H22H	0.9600	Au2—Au3	3.3555 (9)
C22D—H22I	0.9600	Au2D—Au3D	3.3477 (9)
C23—H23A	0.9600	Au3—Au3ⁱ	3.2440 (14)
C23—H23B	0.9600	Au3C—Au3D	3.3502 (12)

N1—C1—N7	111.6 (10)	C16C—C26C—H26D	109.5
N1—C1—C11	122.8 (10)	C16C—C26C—H26E	109.5
N7—C1—C11	125.6 (11)	H26D—C26C—H26E	109.5
N1C—C1C—N7C	111.4 (8)	C16C—C26C—H26F	109.5
N1C—C1C—C11C	118.8 (9)	H26D—C26C—H26F	109.5
N7C—C1C—C11C	129.5 (9)	H26E—C26C—H26F	109.5
N7D—C1D—N1D	113.2 (8)	C16D—C26D—H26G	109.5
N7D—C1D—C11D	123.7 (9)	C16D—C26D—H26H	109.5
N1D—C1D—C11D	122.7 (9)	H26G—C26D—H26H	109.5
N2—C2—N7	112.9 (9)	C16D—C26D—H26I	109.5
N2—C2—C12	124.9 (9)	H26G—C26D—H26I	109.5
N7—C2—C12	122.2 (9)	H26H—C26D—H26I	109.5
N2C—C2C—N7C	112.1 (8)	C11—C31—H31A	109.5
N2C—C2C—C12C	123.0 (9)	C11—C31—H31B	109.5
N7C—C2C—C12C	124.8 (9)	H31A—C31—H31B	109.5
N2D—C2D—N7D	113.2 (9)	C11—C31—H31C	109.5
N2D—C2D—C12D	122.9 (9)	H31A—C31—H31C	109.5
N7D—C2D—C12D	123.3 (10)	H31B—C31—H31C	109.5
N3—C3—N8	111.4 (9)	C11C—C31C—H31D	109.5
N3—C3—C13	124.8 (9)	C11C—C31C—H31E	109.5
N8—C3—C13	123.7 (9)	H31D—C31C—H31E	109.5
N3C—C3C—N8C	111.6 (9)	C11C—C31C—H31F	109.5
N3C—C3C—C13C	122.9 (9)	H31D—C31C—H31F	109.5
N8C—C3C—C13C	125.5 (9)	H31E—C31C—H31F	109.5
N8D—C3D—N3D	113.0 (8)	C11D—C31D—H31G	109.5
N8D—C3D—C13D	122.7 (9)	C11D—C31D—H31H	109.5
N3D—C3D—C13D	124.3 (9)	H31G—C31D—H31H	109.5
N4—C4—N8	112.4 (9)	C11D—C31D—H31I	109.5
N4—C4—C14	122.1 (9)	H31G—C31D—H31I	109.5
N8—C4—C14	125.5 (9)	H31H—C31D—H31I	109.5
N4C—C4C—N8C	111.2 (9)	C12—C32—H32A	109.5
N4C—C4C—C14C	122.6 (9)	C12—C32—H32B	109.5
N8C—C4C—C14C	126.2 (9)	H32A—C32—H32B	109.5
N8D—C4D—N4D	112.3 (8)	C12—C32—H32C	109.5
N8D—C4D—C14D	126.8 (9)	H32A—C32—H32C	109.5
N4D—C4D—C14D	120.6 (9)	H32B—C32—H32C	109.5
N5—C5—N9	111.6 (9)	C12C—C32C—H32D	109.5
N5—C5—C15	123.9 (10)	C12C—C32C—H32E	109.5
N9—C5—C15	124.5 (10)	H32D—C32C—H32E	109.5
N5C—C5C—N9C	112.7 (10)	C12C—C32C—H32F	109.5
N5C—C5C—C15C	124.1 (10)	H32D—C32C—H32F	109.5
N9C—C5C—C15C	123.2 (11)	H32E—C32C—H32F	109.5
N5D—C5D—N9D	109.1 (9)	C12D—C32D—H32G	109.5
N5D—C5D—C15D	124.3 (9)	C12D—C32D—H32H	109.5
N9D—C5D—C15D	126.3 (10)	H32G—C32D—H32H	109.5
N6—C6—N9	112.5 (9)	C12D—C32D—H32I	109.5
N6—C6—C16	123.7 (9)	H32G—C32D—H32I	109.5
N9—C6—C16	123.3 (9)	H32H—C32D—H32I	109.5
N6C—C6C—N9C	110.6 (9)	C13—C33—H33A	109.5
N6C—C6C—C16C	122.6 (9)	C13—C33—H33B	109.5
N9C—C6C—C16C	126.7 (9)	H33A—C33—H33B	109.5
N9D—C6D—N6D	111.8 (8)	C13—C33—H33C	109.5
N9D—C6D—C16D	126.1 (9)	H33A—C33—H33C	109.5
N6D—C6D—C16D	122.0 (9)	H33B—C33—H33C	109.5
C21—C11—C1	111.8 (13)	C13C—C33C—H33D	109.5
C21—C11—C31	111.0 (14)	C13C—C33C—H33E	109.5
C1—C11—C31	110.6 (14)	H33D—C33C—H33E	109.5
C21—C11—H11	107.8	C13C—C33C—H33F	109.5
C1—C11—H11	107.8	H33D—C33C—H33F	109.5
C31—C11—H11	107.8	H33E—C33C—H33F	109.5
C31C—C11C—C21C	111.1 (11)	C13D—C33D—H33G	109.5
C31C—C11C—C1C	112.4 (11)	C13D—C33D—H33H	109.5
C21C—C11C—C1C	111.9 (10)	H33G—C33D—H33H	109.5
C31C—C11C—H11C	107.1	C13D—C33D—H33I	109.5
C21C—C11C—H11C	107.1	H33G—C33D—H33I	109.5
C1C—C11C—H11C	107.1	H33H—C33D—H33I	109.5
C31D—C11D—C21D	110.6 (11)	C14—C34—H34A	109.5
C31D—C11D—C1D	115.1 (10)	C14—C34—H34B	109.5
C21D—C11D—C1D	110.5 (10)	H34A—C34—H34B	109.5
C31D—C11D—H11D	106.7	C14—C34—H34C	109.5
C21D—C11D—H11D	106.7	H34A—C34—H34C	109.5
C1D—C11D—H11D	106.7	H34B—C34—H34C	109.5
C32—C12—C2	107.8 (10)	C14C—C34C—H34D	109.5
C32—C12—C22	111.0 (12)	C14C—C34C—H34E	109.5
C2—C12—C22	111.6 (11)	H34D—C34C—H34E	109.5
C32—C12—H12	108.8	C14C—C34C—H34F	109.5
C2—C12—H12	108.8	H34D—C34C—H34F	109.5
C22—C12—H12	108.8	H34E—C34C—H34F	109.5
C2C—C12C—C32C	112.2 (10)	C14D—C34D—H34G	109.5
C2C—C12C—C22C	111.1 (11)	C14D—C34D—H34H	109.5
C32C—C12C—C22C	111.5 (12)	H34G—C34D—H34H	109.5
C2C—C12C—H12C	107.2	C14D—C34D—H34I	109.5
C32C—C12C—H12C	107.2	H34G—C34D—H34I	109.5
C22C—C12C—H12C	107.2	H34H—C34D—H34I	109.5
C32D—C12D—C22D	111.4 (15)	C15—C35—H35A	109.5
C32D—C12D—C2D	111.5 (11)	C15—C35—H35B	109.5
C22D—C12D—C2D	107.5 (12)	H35A—C35—H35B	109.5
C32D—C12D—H12D	108.8	C15—C35—H35C	109.5
C22D—C12D—H12D	108.8	H35A—C35—H35C	109.5
C2D—C12D—H12D	108.8	H35B—C35—H35C	109.5
C23—C13—C33	110.4 (13)	C15C—C35C—H35D	109.5
C23—C13—C3	110.5 (13)	C15C—C35C—H35E	109.5
C33—C13—C3	112.3 (10)	H35D—C35C—H35E	109.5
C23—C13—H13	107.8	C15C—C35C—H35F	109.5
C33—C13—H13	107.8	H35D—C35C—H35F	109.5
C3—C13—H13	107.8	H35E—C35C—H35F	109.5
C23C—C13C—C3C	111.4 (12)	C15D—C35D—H35G	109.5
C23C—C13C—C33C	111.1 (11)	C15D—C35D—H35H	109.5
C3C—C13C—C33C	110.0 (10)	H35G—C35D—H35H	109.5
C23C—C13C—H13C	108.1	C15D—C35D—H35I	109.5
C3C—C13C—H13C	108.1	H35G—C35D—H35I	109.5
C33C—C13C—H13C	108.1	H35H—C35D—H35I	109.5
C23D—C13D—C33D	112.5 (11)	C16—C36—H36A	109.5
C23D—C13D—C3D	116.1 (10)	C16—C36—H36B	109.5
C33D—C13D—C3D	109.5 (10)	H36A—C36—H36B	109.5
C23D—C13D—H13D	106.0	C16—C36—H36C	109.5
C33D—C13D—H13D	106.0	H36A—C36—H36C	109.5
C3D—C13D—H13D	106.0	H36B—C36—H36C	109.5
C4—C14—C34	112.6 (10)	C16C—C36C—H36D	109.5
C4—C14—C24	108.2 (10)	C16C—C36C—H36E	109.5
C34—C14—C24	109.8 (11)	H36D—C36C—H36E	109.5
C4—C14—H14	108.7	C16C—C36C—H36F	109.5
C34—C14—H14	108.7	H36D—C36C—H36F	109.5
C24—C14—H14	108.7	H36E—C36C—H36F	109.5
C4C—C14C—C34C	112.1 (10)	C16D—C36D—H36G	109.5
C4C—C14C—C24C	108.8 (10)	C16D—C36D—H36H	109.5
C34C—C14C—C24C	112.0 (12)	H36G—C36D—H36H	109.5
C4C—C14C—H14C	107.9	C16D—C36D—H36I	109.5
C34C—C14C—H14C	107.9	H36G—C36D—H36I	109.5
C24C—C14C—H14C	107.9	H36H—C36D—H36I	109.5
C24D—C14D—C34D	108.8 (12)	C1—N1—N2	105.3 (9)
C24D—C14D—C4D	108.8 (11)	C1—N1—Au1	132.4 (8)
C34D—C14D—C4D	112.0 (10)	N2—N1—Au1	121.6 (7)
C24D—C14D—H14D	109.1	C1C—N1C—N2C	105.4 (8)
C34D—C14D—H14D	109.1	C1C—N1C—Au1C	130.5 (7)
C4D—C14D—H14D	109.1	N2C—N1C—Au1C	124.1 (7)
C35—C15—C5	112.0 (12)	C1D—N1D—N2D	103.9 (8)
C35—C15—C25	110.5 (12)	C1D—N1D—Au1D	135.5 (7)
C5—C15—C25	116.0 (10)	N2D—N1D—Au1D	120.2 (6)
C35—C15—H15	105.8	C2—N2—N1	107.0 (8)
C5—C15—H15	105.8	C2—N2—Au2	132.8 (7)
C25—C15—H15	105.8	N1—N2—Au2	119.2 (7)
C35C—C15C—C25C	117.7 (13)	C2C—N2C—N1C	107.4 (8)
C35C—C15C—C5C	107.4 (12)	C2C—N2C—Au2C	136.6 (7)
C25C—C15C—C5C	113.8 (12)	N1C—N2C—Au2C	115.6 (7)
C35C—C15C—H15C	105.7	C2D—N2D—N1D	106.4 (8)
C25C—C15C—H15C	105.7	C2D—N2D—Au2D	134.7 (7)
C5C—C15C—H15C	105.7	N1D—N2D—Au2D	118.9 (6)
C25D—C15D—C35D	109.2 (15)	C3—N3—N4	107.0 (8)
C25D—C15D—C5D	107.4 (13)	C3—N3—Au2	134.5 (7)
C35D—C15D—C5D	112.8 (11)	N4—N3—Au2	118.4 (6)
C25D—C15D—H15D	109.1	C3C—N3C—N4C	105.0 (8)
C35D—C15D—H15D	109.1	C3C—N3C—Au2C	134.9 (7)
C5D—C15D—H15D	109.1	N4C—N3C—Au2C	120.0 (6)
C36—C16—C6	109.4 (10)	C3D—N3D—N4D	104.7 (8)
C36—C16—C26	112.2 (12)	C3D—N3D—Au2D	138.4 (7)
C6—C16—C26	109.3 (10)	N4D—N3D—Au2D	116.9 (6)
C36—C16—H16	108.6	C4—N4—N3	105.5 (8)
C6—C16—H16	108.6	C4—N4—Au3	131.5 (7)
C26—C16—H16	108.6	N3—N4—Au3	121.5 (6)
C6C—C16C—C36C	112.1 (9)	C4C—N4C—N3C	107.5 (8)
C6C—C16C—C26C	107.7 (10)	C4C—N4C—Au3C	130.0 (7)
C36C—C16C—C26C	109.3 (11)	N3C—N4C—Au3C	121.9 (7)
C6C—C16C—H16C	109.2	C4D—N4D—N3D	106.3 (8)
C36C—C16C—H16C	109.2	C4D—N4D—Au3D	130.4 (7)
C26C—C16C—H16C	109.2	N3D—N4D—Au3D	121.7 (6)
C36D—C16D—C6D	110.7 (10)	C5—N5—N6	106.7 (9)
C36D—C16D—C26D	111.1 (12)	C5—N5—Au3	134.5 (7)
C6D—C16D—C26D	107.5 (10)	N6—N5—Au3	118.7 (7)
C36D—C16D—H16D	109.2	C5C—N5C—N6C	105.9 (9)
C6D—C16D—H16D	109.2	C5C—N5C—Au3C	139.7 (8)
C26D—C16D—H16D	109.2	N6C—N5C—Au3C	114.4 (7)
C11—C21—H21A	109.5	C5D—N5D—N6D	108.6 (8)
C11—C21—H21B	109.5	C5D—N5D—Au3D	134.3 (7)
H21A—C21—H21B	109.5	N6D—N5D—Au3D	116.9 (7)
C11—C21—H21C	109.5	C6—N6—N5	105.5 (9)
H21A—C21—H21C	109.5	C6—N6—Au1	135.1 (7)
H21B—C21—H21C	109.5	N5—N6—Au1	117.5 (6)
C11C—C21C—H21D	109.5	C6C—N6C—N5C	107.4 (9)
C11C—C21C—H21E	109.5	C6C—N6C—Au1C	130.4 (7)
H21D—C21C—H21E	109.5	N5C—N6C—Au1C	118.7 (7)
C11C—C21C—H21F	109.5	C6D—N6D—N5D	104.7 (8)
H21D—C21C—H21F	109.5	C6D—N6D—Au1D	134.5 (7)
H21E—C21C—H21F	109.5	N5D—N6D—Au1D	120.5 (6)
C11D—C21D—H21G	109.5	C2—N7—C1	103.3 (9)
C11D—C21D—H21H	109.5	C2C—N7C—C1C	103.7 (9)
H21G—C21D—H21H	109.5	C2D—N7D—C1D	103.2 (9)
C11D—C21D—H21I	109.5	C4—N8—C3	103.5 (8)
H21G—C21D—H21I	109.5	C4C—N8C—C3C	104.6 (8)
H21H—C21D—H21I	109.5	C4D—N8D—C3D	103.8 (8)
C12—C22—H22A	109.5	C5—N9—C6	103.6 (9)
C12—C22—H22B	109.5	C5C—N9C—C6C	103.4 (9)
H22A—C22—H22B	109.5	C6D—N9D—C5D	105.7 (9)
C12—C22—H22C	109.5	N6—Au1—N1	174.8 (5)
H22A—C22—H22C	109.5	N6—Au1—Au2ⁱ	102.7 (3)
H22B—C22—H22C	109.5	N1—Au1—Au2ⁱ	82.4 (3)
C12C—C22C—H22D	109.5	N6—Au1—Au3	61.6 (2)
C12C—C22C—H22E	109.5	N1—Au1—Au3	119.1 (3)
H22D—C22C—H22E	109.5	Au2ⁱ—Au1—Au3	98.92 (2)
C12C—C22C—H22F	109.5	N1C—Au1C—N6C	172.6 (5)
H22D—C22C—H22F	109.5	N1C—Au1C—Au3C	121.6 (2)
H22E—C22C—H22F	109.5	N6C—Au1C—Au3C	61.3 (2)
C12D—C22D—H22G	109.5	N1C—Au1C—Au2D	80.0 (3)
C12D—C22D—H22H	109.5	N6C—Au1C—Au2D	105.9 (3)
H22G—C22D—H22H	109.5	Au3C—Au1C—Au2D	109.42 (2)
C12D—C22D—H22I	109.5	N1C—Au1C—Au2C	58.9 (2)
H22G—C22D—H22I	109.5	N6C—Au1C—Au2C	124.4 (2)
H22H—C22D—H22I	109.5	Au3C—Au1C—Au2C	63.169 (19)
C13—C23—H23A	109.5	Au2D—Au1C—Au2C	91.61 (3)
C13—C23—H23B	109.5	N1D—Au1D—N6D	176.4 (5)
H23A—C23—H23B	109.5	N1D—Au1D—Au2C	83.9 (3)
C13—C23—H23C	109.5	N6D—Au1D—Au2C	99.1 (3)
H23A—C23—H23C	109.5	N1D—Au1D—Au3D	120.9 (2)
H23B—C23—H23C	109.5	N6D—Au1D—Au3D	60.8 (2)
C13C—C23C—H23D	109.5	Au2C—Au1D—Au3D	98.61 (2)
C13C—C23C—H23E	109.5	N1D—Au1D—Au2D	60.4 (2)
H23D—C23C—H23E	109.5	N6D—Au1D—Au2D	121.1 (2)
C13C—C23C—H23F	109.5	Au2C—Au1D—Au2D	94.69 (3)
H23D—C23C—H23F	109.5	Au3D—Au1D—Au2D	60.564 (18)
H23E—C23C—H23F	109.5	N3—Au2—N2	174.9 (5)
C13D—C23D—H23G	109.5	N3—Au2—Au1ⁱ	82.0 (3)
C13D—C23D—H23H	109.5	N2—Au2—Au1ⁱ	102.7 (3)
H23G—C23D—H23H	109.5	N3—Au2—Au3	60.5 (3)
C13D—C23D—H23I	109.5	N2—Au2—Au3	117.9 (2)
H23G—C23D—H23I	109.5	Au1ⁱ—Au2—Au3	81.293 (19)
H23H—C23D—H23I	109.5	N3C—Au2C—N2C	176.0 (4)
C14—C24—H24A	109.5	N3C—Au2C—Au1D	87.4 (3)
C14—C24—H24B	109.5	N2C—Au2C—Au1D	95.1 (3)
H24A—C24—H24B	109.5	N3C—Au2C—Au1C	116.2 (2)
C14—C24—H24C	109.5	N2C—Au2C—Au1C	61.1 (2)
H24A—C24—H24C	109.5	Au1D—Au2C—Au1C	83.32 (3)
H24B—C24—H24C	109.5	N2D—Au2D—N3D	176.9 (5)
C14C—C24C—H24D	109.5	N2D—Au2D—Au1C	99.5 (3)
C14C—C24C—H24E	109.5	N3D—Au2D—Au1C	83.3 (3)
H24D—C24C—H24E	109.5	N2D—Au2D—Au3D	118.7 (2)
C14C—C24C—H24F	109.5	N3D—Au2D—Au3D	60.9 (2)
H24D—C24C—H24F	109.5	Au1C—Au2D—Au3D	69.720 (18)
H24E—C24C—H24F	109.5	N2D—Au2D—Au1D	60.4 (2)
C14D—C24D—H24G	109.5	N3D—Au2D—Au1D	119.2 (2)
C14D—C24D—H24H	109.5	Au1C—Au2D—Au1D	79.96 (3)
H24G—C24D—H24H	109.5	Au3D—Au2D—Au1D	58.369 (12)
C14D—C24D—H24I	109.5	N4—Au3—N5	175.6 (4)
H24G—C24D—H24I	109.5	N4—Au3—Au3ⁱ	102.8 (3)
H24H—C24D—H24I	109.5	N5—Au3—Au3ⁱ	81.2 (3)
C15—C25—H25A	109.5	N4—Au3—Au1	121.1 (3)
C15—C25—H25B	109.5	N5—Au3—Au1	61.1 (3)
H25A—C25—H25B	109.5	Au3ⁱ—Au3—Au1	79.728 (18)
C15—C25—H25C	109.5	N4—Au3—Au2	59.4 (3)
H25A—C25—H25C	109.5	N5—Au3—Au2	122.6 (3)
H25B—C25—H25C	109.5	Au3ⁱ—Au3—Au2	93.888 (16)
C15C—C25C—H25D	109.5	Au1—Au3—Au2	61.73 (2)
C15C—C25C—H25E	109.5	N4C—Au3C—N5C	177.5 (5)
H25D—C25C—H25E	109.5	N4C—Au3C—Au1C	118.1 (3)
C15C—C25C—H25F	109.5	N5C—Au3C—Au1C	63.1 (3)
H25D—C25C—H25F	109.5	N4C—Au3C—Au3D	104.9 (3)
H25E—C25C—H25F	109.5	N5C—Au3C—Au3D	77.6 (3)
C15D—C25D—H25G	109.5	Au1C—Au3C—Au3D	70.046 (19)
C15D—C25D—H25H	109.5	N4D—Au3D—N5D	174.1 (4)
H25G—C25D—H25H	109.5	N4D—Au3D—Au1D	120.6 (3)
C15D—C25D—H25I	109.5	N5D—Au3D—Au1D	61.7 (2)
H25G—C25D—H25I	109.5	N4D—Au3D—Au2D	59.5 (3)
H25H—C25D—H25I	109.5	N5D—Au3D—Au2D	122.4 (3)
C16—C26—H26A	109.5	Au1D—Au3D—Au2D	61.07 (2)
C16—C26—H26B	109.5	N4D—Au3D—Au3C	112.1 (3)
H26A—C26—H26B	109.5	N5D—Au3D—Au3C	73.3 (3)
C16—C26—H26C	109.5	Au1D—Au3D—Au3C	81.296 (19)
H26A—C26—H26C	109.5	Au2D—Au3D—Au3C	104.20 (2)
H26B—C26—H26C	109.5

Symmetry code: (i) −x, y, −z+1/2.

(3.31GPaAu3triazole-FORM-I) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₁Au₃N₉·C₂₄H₄₂	F(000) = 3888
M_r = 2094.15	D_x = 2.813 Mg m⁻³
Monoclinic, P2₁/n	Synchrotron radiation, λ = 0.6701 Å
a = 23.3975 (14) Å	Cell parameters from 4485 reflections
b = 13.3010 (11) Å	θ = 3.1–30.9°
c = 16.1373 (15) Å	µ = 14.75 mm⁻¹
β = 99.901 (6)°	T = 293 K
V = 4947.3 (7) Å³	Block, colourless
Z = 4	0.08 × 0.08 × 0.05 mm

Data collection top

Bruker APEX-II CCD diffractometer	4050 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.078
φ and ω scans	θ_max = 24.8°, θ_min = 1.6°
Absorption correction: multi-scan SADABS	h = −28→28
T_min = 0.862, T_max = 1.000	k = −14→14
22064 measured reflections	l = −17→17
5768 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.069	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.225	H-atom parameters constrained
S = 1.35	w = 1/[σ²(F_o²) + (0.1P)²] where P = (F_o² + 2F_c²)/3
5768 reflections	(Δ/σ)_max < 0.001
332 parameters	Δρ_max = 1.79 e Å⁻³
116 restraints	Δρ_min = −1.61 e Å⁻³

Special details top

Experimental. No hydrogen placed on C11 due to instability Data was collected in a Merril Bassett DAC and collected in one orientation due to time DAC opening angle of 40 degrees. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ···0.570 Note Low completeness due to shadowing of diffraction from the cell. PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ···66 Report Not all atoms could be refined anisotropically across all data sets so to remain consistent through-out all datasets only Au was refined anisotropically CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site data lies outside DENSD01_ALERT_1_A The ratio of the submitted crystal density and that calculated from the formula is outside the range 0.90 <> 1.10 PLAT043_ALERT_1_A Calculated and Reported Mol. Weight Differ by ..1046.58 Check PLAT046_ALERT_1_A Reported Z, MW and D(calc) are Inconsistent ···.1.406 The molecular formula has not changed during the pressure series but in this data-set it was not possible to determine the position of one hydrogen due to the weak data quality and unusual geometry of the iso-propyl group to which the hydrogen was bonded. Therefore we have used the expected values from the previous datasets as they are correct.

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

	x	y	z	U_iso*/U_eq
C1	−0.0832 (8)	0.5431 (15)	0.1449 (18)	0.072 (8)*
C1B	0.0808 (7)	0.5170 (15)	0.3588 (18)	0.078 (8)*
C2	0.0055 (7)	0.5083 (12)	0.1469 (14)	0.047 (5)*
C2B	−0.0072 (7)	0.4922 (14)	0.3605 (15)	0.062 (7)*
C3	0.1734 (7)	0.8390 (13)	0.1432 (15)	0.055 (6)*
C3B	−0.1622 (8)	0.8353 (16)	0.378 (2)	0.096 (10)*
C4	0.1399 (7)	0.9860 (11)	0.1430 (14)	0.045 (5)*
C4B	−0.1280 (8)	0.9807 (13)	0.3636 (17)	0.070 (7)*
C5	−0.1029 (10)	1.0677 (18)	0.118 (2)	0.101 (11)*
C5B	0.1112 (8)	1.0489 (15)	0.3584 (18)	0.074 (8)*
C6	−0.1574 (8)	0.9502 (16)	0.1523 (18)	0.075 (8)*
C6B	0.1687 (8)	0.9244 (16)	0.3509 (19)	0.076 (8)*
C11B	0.1453 (8)	0.503 (2)	0.3623 (15)	0.071 (7)*
H11B	0.1533	0.4305	0.3601	0.085*
C12	0.0611 (8)	0.4543 (17)	0.1402 (15)	0.058 (6)*
H12	0.0933	0.4869	0.1773	0.070*
C12B	−0.0669 (8)	0.448 (2)	0.3645 (16)	0.074 (8)*
H12B	−0.0964	0.4983	0.3420	0.089*
C13	0.2143 (9)	0.7521 (16)	0.1439 (19)	0.079 (8)*
H13	0.2131	0.7188	0.1978	0.095*
C13B	−0.2026 (10)	0.751 (2)	0.391 (2)	0.115 (12)*
H13B	−0.2161	0.7792	0.4400	0.138*
C14	0.1326 (8)	1.0963 (12)	0.1318 (13)	0.055 (6)*
H14	0.1014	1.1164	0.1619	0.065*
C14B	−0.1161 (10)	1.0888 (15)	0.3710 (16)	0.071 (8)*
H14B	−0.0863	1.1084	0.3383	0.085*
C15	−0.0861 (13)	1.158 (2)	0.071 (2)	0.105 (11)*
H15	−0.1178	1.1774	0.0256	0.126*
C15B	0.0895 (12)	1.1528 (17)	0.364 (2)	0.105 (11)*
H15B	0.1196	1.2018	0.3571	0.126*
C16	−0.2081 (8)	0.8887 (17)	0.1682 (16)	0.073 (8)*
H16	−0.1973	0.8481	0.2192	0.088*
C16B	0.2210 (8)	0.8580 (17)	0.3597 (19)	0.079 (8)*
H16B	0.2147	0.8053	0.3166	0.095*
C22	0.0716 (14)	0.460 (3)	0.0496 (17)	0.111 (12)*
H22A	0.1035	0.4175	0.0429	0.166*
H22B	0.0805	0.5284	0.0368	0.166*
H22C	0.0373	0.4389	0.0122	0.166*
C22B	−0.0727 (16)	0.426 (3)	0.4534 (19)	0.138 (15)*
H22D	−0.0652	0.4857	0.4868	0.206*
H22E	−0.0453	0.3748	0.4755	0.206*
H22F	−0.1113	0.4026	0.4552	0.206*
C23	0.1936 (18)	0.675 (3)	0.082 (3)	0.154 (16)*
H23A	0.1521	0.6704	0.0747	0.231*
H23B	0.2105	0.6115	0.1001	0.231*
H23C	0.2046	0.6927	0.0287	0.231*
C23B	−0.1743 (16)	0.663 (2)	0.433 (2)	0.126 (13)*
H23D	−0.2024	0.6227	0.4546	0.189*
H23E	−0.1446	0.6839	0.4780	0.189*
H23F	−0.1573	0.6239	0.3931	0.189*
C24	0.1129 (12)	1.126 (2)	0.0389 (14)	0.079 (8)*
H24A	0.1175	1.1968	0.0326	0.119*
H24B	0.0729	1.1078	0.0216	0.119*
H24C	0.1362	1.0905	0.0047	0.119*
C24B	−0.0989 (17)	1.120 (3)	0.4629 (19)	0.142 (15)*
H24D	−0.1031	1.0638	0.4986	0.213*
H24E	−0.1234	1.1740	0.4750	0.213*
H24F	−0.0592	1.1420	0.4730	0.213*
C25	−0.088 (2)	1.215 (4)	0.148 (3)	0.24 (3)*
H25A	−0.1116	1.1786	0.1816	0.359*
H25B	−0.1055	1.2794	0.1335	0.359*
H25C	−0.0499	1.2231	0.1787	0.359*
C25B	0.0706 (17)	1.167 (3)	0.441 (2)	0.162 (18)*
H25D	0.1023	1.1551	0.4861	0.243*
H25E	0.0397	1.1205	0.4450	0.243*
H25F	0.0568	1.2344	0.4441	0.243*
C26	−0.2291 (12)	0.823 (2)	0.0943 (17)	0.086 (9)*
H26A	−0.2189	0.7540	0.1086	0.129*
H26B	−0.2114	0.8429	0.0475	0.129*
H26C	−0.2705	0.8282	0.0793	0.129*
C26B	0.2341 (14)	0.812 (2)	0.443 (2)	0.103 (11)*
H26D	0.2751	0.8151	0.4635	0.155*
H26E	0.2220	0.7426	0.4394	0.155*
H26F	0.2138	0.8469	0.4810	0.155*
C21B	0.1813 (12)	0.545 (3)	0.4401 (19)	0.107 (11)*
H21D	0.2209	0.5244	0.4434	0.161*
H21E	0.1668	0.5217	0.4888	0.161*
H21F	0.1794	0.6175	0.4382	0.161*
C32	0.0557 (16)	0.347 (2)	0.169 (3)	0.150 (17)*
H32A	0.0907	0.3108	0.1646	0.226*
H32B	0.0234	0.3150	0.1336	0.226*
H32C	0.0496	0.3463	0.2261	0.226*
C32B	−0.0758 (17)	0.358 (2)	0.311 (3)	0.158 (18)*
H32D	−0.0508	0.3049	0.3365	0.237*
H32E	−0.0668	0.3729	0.2565	0.237*
H32F	−0.1155	0.3365	0.3052	0.237*
C33	0.2762 (10)	0.789 (3)	0.152 (3)	0.156 (17)*
H33A	0.2832	0.8396	0.1948	0.233*
H33B	0.2824	0.8160	0.0994	0.233*
H33C	0.3022	0.7333	0.1675	0.233*
C33B	−0.2575 (13)	0.765 (3)	0.331 (3)	0.128 (13)*
H33D	−0.2755	0.7011	0.3168	0.191*
H33E	−0.2494	0.7968	0.2805	0.191*
H33F	−0.2832	0.8071	0.3559	0.191*
C34	0.1866 (10)	1.1518 (19)	0.172 (2)	0.084 (9)*
H34A	0.2001	1.1247	0.2272	0.126*
H34B	0.1778	1.2218	0.1767	0.126*
H34C	0.2162	1.1440	0.1382	0.126*
C34B	−0.1696 (14)	1.150 (2)	0.347 (3)	0.145 (16)*
H34D	−0.1602	1.2198	0.3533	0.218*
H34E	−0.1972	1.1323	0.3821	0.218*
H34F	−0.1860	1.1363	0.2891	0.218*
C35	−0.0353 (13)	1.164 (3)	0.045 (2)	0.145 (15)*
H35A	−0.0287	1.1030	0.0158	0.217*
H35B	−0.0051	1.1718	0.0930	0.217*
H35C	−0.0354	1.2200	0.0081	0.217*
C35B	0.0384 (17)	1.171 (3)	0.305 (3)	0.20 (2)*
H35D	0.0473	1.1707	0.2495	0.294*
H35E	0.0226	1.2351	0.3166	0.294*
H35F	0.0105	1.1192	0.3101	0.294*
C36	−0.2542 (12)	0.960 (2)	0.178 (2)	0.111 (12)*
H36A	−0.2516	1.0178	0.1442	0.167*
H36B	−0.2500	0.9794	0.2363	0.167*
H36C	−0.2913	0.9280	0.1615	0.167*
C36B	0.2663 (11)	0.929 (2)	0.3409 (19)	0.085 (9)*
H36D	0.2499	0.9728	0.2960	0.127*
H36E	0.2976	0.8912	0.3244	0.127*
H36F	0.2808	0.9675	0.3902	0.127*
N1	−0.0530 (7)	0.6290 (13)	0.1526 (13)	0.057 (5)*
N1B	0.0559 (7)	0.6077 (13)	0.3495 (13)	0.057 (5)*
N2	0.0041 (6)	0.6057 (11)	0.1556 (11)	0.041 (4)*
N2B	−0.0023 (7)	0.5886 (14)	0.3487 (13)	0.065 (6)*
N3	0.1173 (6)	0.8292 (11)	0.1491 (11)	0.045 (4)*
N3B	−0.1101 (7)	0.8206 (12)	0.3598 (12)	0.052 (5)*
N4	0.0959 (6)	0.9250 (11)	0.1496 (11)	0.046 (4)*
N4B	−0.0866 (6)	0.9154 (11)	0.3526 (11)	0.046 (4)*
N5	−0.0719 (7)	0.9880 (13)	0.1398 (13)	0.059 (5)*
N5B	0.0790 (8)	0.9673 (14)	0.3471 (15)	0.078 (7)*
N6	−0.1054 (7)	0.9120 (14)	0.1579 (13)	0.064 (6)*
N6B	0.1150 (7)	0.8854 (14)	0.3427 (14)	0.071 (6)*
N7	−0.0465 (7)	0.4664 (15)	0.1361 (16)	0.075 (6)*
N7B	0.0431 (7)	0.4437 (16)	0.3678 (17)	0.086 (7)*
N8	0.1879 (7)	0.9350 (12)	0.1376 (13)	0.062 (6)*
N8B	−0.1763 (8)	0.9327 (15)	0.3788 (16)	0.084 (7)*
N9	−0.1587 (9)	1.0467 (16)	0.1262 (17)	0.090 (8)*
N9B	0.1680 (8)	1.0229 (16)	0.3603 (17)	0.086 (7)*
Au1	−0.07655 (4)	0.77110 (8)	0.16346 (7)	0.0565 (3)
Au1B	0.08424 (4)	0.74709 (9)	0.34374 (7)	0.0603 (4)
Au2	0.06185 (3)	0.71664 (7)	0.15507 (6)	0.0476 (3)
Au2B	−0.05692 (4)	0.70473 (8)	0.35371 (7)	0.0571 (3)
Au3	0.01292 (3)	0.95508 (8)	0.14848 (7)	0.0555 (3)
Au3B	−0.00547 (4)	0.93719 (8)	0.34535 (7)	0.0612 (4)
C31	−0.1680 (14)	0.594 (3)	0.200 (2)	0.103 (11)*
H31A	−0.1382	0.6153	0.2449	0.154*
H31B	−0.2001	0.5671	0.2226	0.154*
H31C	−0.1809	0.6505	0.1644	0.154*
C11	−0.1468 (13)	0.523 (3)	0.154 (3)	0.113 (12)*
C21	−0.1722 (19)	0.502 (4)	0.083 (3)	0.18 (2)*
H21A	−0.1497	0.4547	0.0575	0.277*
H21B	−0.1772	0.5625	0.0495	0.277*
H21C	−0.2095	0.4741	0.0861	0.277*
C31B	0.1676 (16)	0.551 (3)	0.296 (2)	0.17 (2)*
H31D	0.1909	0.6075	0.3179	0.261*
H31E	0.1360	0.5736	0.2540	0.261*
H31F	0.1910	0.5043	0.2710	0.261*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0546 (6)	0.0668 (9)	0.0532 (9)	0.0230 (4)	0.0234 (5)	0.0036 (4)
Au1B	0.0438 (5)	0.0925 (10)	0.0477 (9)	−0.0104 (4)	0.0170 (5)	−0.0006 (5)
Au2	0.0449 (5)	0.0470 (7)	0.0532 (8)	0.0054 (3)	0.0151 (5)	0.0028 (4)
Au2B	0.0426 (5)	0.0720 (9)	0.0609 (9)	−0.0006 (4)	0.0209 (5)	0.0004 (4)
Au3	0.0395 (5)	0.0612 (8)	0.0666 (9)	0.0097 (4)	0.0113 (5)	−0.0053 (4)
Au3B	0.0386 (5)	0.0881 (10)	0.0582 (10)	−0.0145 (4)	0.0124 (5)	0.0007 (5)

Geometric parameters (Å, º) top

C1—N1	1.339 (16)	C24B—H24D	0.9600
C1—N7	1.356 (17)	C24B—H24E	0.9600
C1—C11	1.54 (4)	C24B—H24F	0.9600
C1B—N1B	1.337 (16)	C25—H25A	0.9600
C1B—N7B	1.340 (17)	C25—H25B	0.9600
C1B—C11B	1.511 (16)	C25—H25C	0.9600
C2—N2	1.305 (15)	C25B—H25D	0.9600
C2—N7	1.323 (16)	C25B—H25E	0.9600
C2—C12	1.505 (16)	C25B—H25F	0.9600
C2B—N2B	1.304 (16)	C26—H26A	0.9600
C2B—N7B	1.329 (16)	C26—H26B	0.9600
C2B—C12B	1.525 (16)	C26—H26C	0.9600
C3—N8	1.328 (16)	C26B—H26D	0.9600
C3—N3	1.338 (15)	C26B—H26E	0.9600
C3—C13	1.500 (16)	C26B—H26F	0.9600
C3B—N3B	1.319 (17)	C21B—H21D	0.9600
C3B—N8B	1.338 (17)	C21B—H21E	0.9600
C3B—C13B	1.504 (16)	C21B—H21F	0.9600
C4—N8	1.329 (15)	C32—H32A	0.9600
C4—N4	1.330 (15)	C32—H32B	0.9600
C4—C14	1.484 (15)	C32—H32C	0.9600
C4B—N4B	1.335 (16)	C32B—H32D	0.9600
C4B—N8B	1.357 (17)	C32B—H32E	0.9600
C4B—C14B	1.466 (16)	C32B—H32F	0.9600
C5—N5	1.298 (17)	C33—H33A	0.9600
C5—N9	1.362 (17)	C33—H33B	0.9600
C5—C15	1.515 (17)	C33—H33C	0.9600
C5—C25	2.03 (6)	C33B—H33D	0.9600
C5B—N5B	1.317 (16)	C33B—H33E	0.9600
C5B—N9B	1.368 (16)	C33B—H33F	0.9600
C5B—C15B	1.480 (16)	C34—H34A	0.9600
C6—N6	1.307 (16)	C34—H34B	0.9600
C6—N9	1.350 (16)	C34—H34C	0.9600
C6—C16	1.499 (16)	C34B—H34D	0.9600
C6B—N9B	1.320 (16)	C34B—H34E	0.9600
C6B—N6B	1.346 (17)	C34B—H34F	0.9600
C6B—C16B	1.497 (16)	C35—H35A	0.9600
C11B—C31B	1.423 (19)	C35—H35B	0.9600
C11B—C21B	1.500 (18)	C35—H35C	0.9600
C11B—H11B	0.9800	C35B—H35D	0.9600
C12—C32	1.514 (18)	C35B—H35E	0.9600
C12—C22	1.525 (18)	C35B—H35F	0.9600
C12—H12	0.9800	C36—H36A	0.9600
C12B—C32B	1.477 (18)	C36—H36B	0.9600
C12B—C22B	1.495 (18)	C36—H36C	0.9600
C12B—H12B	0.9800	C36B—H36D	0.9600
C13—C23	1.459 (18)	C36B—H36E	0.9600
C13—C33	1.511 (18)	C36B—H36F	0.9600
C13—H13	0.9800	N1—N2	1.364 (15)
C13B—C23B	1.453 (18)	N1—Au1	1.985 (17)
C13B—C33B	1.482 (18)	N1B—N2B	1.384 (15)
C13B—H13B	0.9800	N1B—Au1B	1.977 (17)
C14—C34	1.511 (17)	N2—Au2	2.001 (15)
C14—C24	1.540 (17)	N2B—Au2B	2.014 (18)
C14—H14	0.9800	N3—N4	1.369 (15)
C14B—C34B	1.486 (18)	N3—Au2	1.994 (15)
C14B—C24B	1.526 (18)	N3B—N4B	1.389 (15)
C14B—H14B	0.9800	N3B—Au2B	1.994 (16)
C15—C35	1.324 (19)	N4—Au3	1.979 (14)
C15—C25	1.465 (19)	N4B—Au3B	1.944 (15)
C15—H15	0.9800	N5—N6	1.341 (16)
C15B—C25B	1.399 (19)	N5—Au3	2.012 (17)
C15B—C35B	1.412 (18)	N5B—N6B	1.386 (16)
C15B—H15B	0.9800	N5B—Au3B	2.011 (19)
C16—C36	1.464 (18)	N6—Au1	1.989 (18)
C16—C26	1.495 (18)	N6B—Au1B	1.976 (19)
C16—H16	0.9800	Au1—Au2B	3.1514 (15)
C16B—C26B	1.46 (4)	Au1—Au3	3.2563 (15)
C16B—C36B	1.486 (18)	Au1—Au2	3.3437 (12)
C16B—H16B	0.9800	Au1B—Au2	3.0266 (15)
C22—H22A	0.9600	Au1B—Au3B	3.2892 (15)
C22—H22B	0.9600	Au2—Au3	3.3673 (13)
C22—H22C	0.9600	Au2B—Au3B	3.3293 (14)
C22B—H22D	0.9600	Au3—Au3B	3.2870 (18)
C22B—H22E	0.9600	C31—C11	1.34 (4)
C22B—H22F	0.9600	C31—H31A	0.9600
C23—H23A	0.9600	C31—H31B	0.9600
C23—H23B	0.9600	C31—H31C	0.9600
C23—H23C	0.9600	C11—C21	1.23 (5)
C23B—H23D	0.9600	C21—H21A	0.9600
C23B—H23E	0.9600	C21—H21B	0.9600
C23B—H23F	0.9600	C21—H21C	0.9600
C24—H24A	0.9600	C31B—H31D	0.9600
C24—H24B	0.9600	C31B—H31E	0.9600
C24—H24C	0.9600	C31B—H31F	0.9600

N1—C1—N7	108.5 (17)	C12—C32—H32A	109.5
N1—C1—C11	130 (2)	C12—C32—H32B	109.5
N7—C1—C11	121 (2)	H32A—C32—H32B	109.5
N1B—C1B—N7B	112.6 (16)	C12—C32—H32C	109.5
N1B—C1B—C11B	122.1 (16)	H32A—C32—H32C	109.5
N7B—C1B—C11B	125.2 (18)	H32B—C32—H32C	109.5
N2—C2—N7	113.2 (14)	C12B—C32B—H32D	109.5
N2—C2—C12	121.3 (16)	C12B—C32B—H32E	109.5
N7—C2—C12	125.2 (16)	H32D—C32B—H32E	109.5
N2B—C2B—N7B	113.1 (16)	C12B—C32B—H32F	109.5
N2B—C2B—C12B	119.0 (18)	H32D—C32B—H32F	109.5
N7B—C2B—C12B	127.9 (18)	H32E—C32B—H32F	109.5
N8—C3—N3	111.4 (14)	C13—C33—H33A	109.5
N8—C3—C13	124.8 (16)	C13—C33—H33B	109.5
N3—C3—C13	123.8 (16)	H33A—C33—H33B	109.5
N3B—C3B—N8B	112.5 (17)	C13—C33—H33C	109.5
N3B—C3B—C13B	123 (2)	H33A—C33—H33C	109.5
N8B—C3B—C13B	124.1 (19)	H33B—C33—H33C	109.5
N8—C4—N4	111.7 (14)	C13B—C33B—H33D	109.5
N8—C4—C14	125.3 (15)	C13B—C33B—H33E	109.5
N4—C4—C14	122.6 (15)	H33D—C33B—H33E	109.5
N4B—C4B—N8B	111.4 (16)	C13B—C33B—H33F	109.5
N4B—C4B—C14B	121.1 (18)	H33D—C33B—H33F	109.5
N8B—C4B—C14B	126.8 (17)	H33E—C33B—H33F	109.5
N5—C5—N9	108.1 (18)	C14—C34—H34A	109.5
N5—C5—C15	127 (2)	C14—C34—H34B	109.5
N9—C5—C15	123 (2)	H34A—C34—H34B	109.5
N5—C5—C25	132 (3)	C14—C34—H34C	109.5
N9—C5—C25	107 (2)	H34A—C34—H34C	109.5
C15—C5—C25	46.2 (15)	H34B—C34—H34C	109.5
N5B—C5B—N9B	109.0 (17)	C14B—C34B—H34D	109.5
N5B—C5B—C15B	125.8 (18)	C14B—C34B—H34E	109.5
N9B—C5B—C15B	125.2 (19)	H34D—C34B—H34E	109.5
N6—C6—N9	111.3 (16)	C14B—C34B—H34F	109.5
N6—C6—C16	122.0 (18)	H34D—C34B—H34F	109.5
N9—C6—C16	126.6 (18)	H34E—C34B—H34F	109.5
N9B—C6B—N6B	111.3 (17)	C15—C35—H35A	109.5
N9B—C6B—C16B	127.0 (18)	C15—C35—H35B	109.5
N6B—C6B—C16B	121.2 (18)	H35A—C35—H35B	109.5
C31B—C11B—C21B	104 (3)	C15—C35—H35C	109.5
C31B—C11B—C1B	114 (2)	H35A—C35—H35C	109.5
C21B—C11B—C1B	113.4 (19)	H35B—C35—H35C	109.5
C31B—C11B—H11B	108.5	C15B—C35B—H35D	109.5
C21B—C11B—H11B	108.5	C15B—C35B—H35E	109.5
C1B—C11B—H11B	108.5	H35D—C35B—H35E	109.5
C2—C12—C32	108.1 (18)	C15B—C35B—H35F	109.5
C2—C12—C22	109.1 (17)	H35D—C35B—H35F	109.5
C32—C12—C22	112 (3)	H35E—C35B—H35F	109.5
C2—C12—H12	109.1	C16—C36—H36A	109.5
C32—C12—H12	109.1	C16—C36—H36B	109.5
C22—C12—H12	109.1	H36A—C36—H36B	109.5
C32B—C12B—C22B	112 (3)	C16—C36—H36C	109.5
C32B—C12B—C2B	109 (2)	H36A—C36—H36C	109.5
C22B—C12B—C2B	110.6 (19)	H36B—C36—H36C	109.5
C32B—C12B—H12B	108.5	C16B—C36B—H36D	109.5
C22B—C12B—H12B	108.5	C16B—C36B—H36E	109.5
C2B—C12B—H12B	108.5	H36D—C36B—H36E	109.5
C23—C13—C3	114 (2)	C16B—C36B—H36F	109.5
C23—C13—C33	119 (3)	H36D—C36B—H36F	109.5
C3—C13—C33	110.7 (19)	H36E—C36B—H36F	109.5
C23—C13—H13	103.8	C1—N1—N2	108.0 (15)
C3—C13—H13	103.8	C1—N1—Au1	132.1 (13)
C33—C13—H13	103.8	N2—N1—Au1	119.9 (12)
C23B—C13B—C33B	133 (3)	C1B—N1B—N2B	104.2 (14)
C23B—C13B—C3B	115 (2)	C1B—N1B—Au1B	135.1 (12)
C33B—C13B—C3B	108 (2)	N2B—N1B—Au1B	120.6 (12)
C23B—C13B—H13B	96.7	C2—N2—N1	105.3 (13)
C33B—C13B—H13B	96.7	C2—N2—Au2	134.7 (12)
C3B—C13B—H13B	96.7	N1—N2—Au2	119.3 (12)
C4—C14—C34	111.1 (15)	C2B—N2B—N1B	106.8 (14)
C4—C14—C24	112.2 (16)	C2B—N2B—Au2B	132.5 (14)
C34—C14—C24	113 (2)	N1B—N2B—Au2B	119.3 (13)
C4—C14—H14	106.9	C3—N3—N4	105.9 (13)
C34—C14—H14	106.9	C3—N3—Au2	136.9 (12)
C24—C14—H14	106.9	N4—N3—Au2	117.2 (10)
C4B—C14B—C34B	111.9 (19)	C3B—N3B—N4B	106.2 (14)
C4B—C14B—C24B	111 (2)	C3B—N3B—Au2B	137.2 (13)
C34B—C14B—C24B	100 (2)	N4B—N3B—Au2B	116.0 (11)
C4B—C14B—H14B	111.0	C4—N4—N3	106.1 (13)
C34B—C14B—H14B	111.0	C4—N4—Au3	130.4 (12)
C24B—C14B—H14B	111.0	N3—N4—Au3	123.2 (11)
C35—C15—C25	114 (4)	C4B—N4B—N3B	105.8 (14)
C35—C15—C5	122 (3)	C4B—N4B—Au3B	130.5 (13)
C25—C15—C5	86 (3)	N3B—N4B—Au3B	123.0 (11)
C35—C15—H15	111.0	C5—N5—N6	110.6 (17)
C25—C15—H15	111.0	C5—N5—Au3	134.1 (14)
C5—C15—H15	111.0	N6—N5—Au3	115.3 (14)
C25B—C15B—C35B	102 (3)	C5B—N5B—N6B	108.5 (17)
C25B—C15B—C5B	110 (2)	C5B—N5B—Au3B	134.7 (14)
C35B—C15B—C5B	112 (2)	N6B—N5B—Au3B	116.6 (14)
C25B—C15B—H15B	110.7	C6—N6—N5	105.3 (17)
C35B—C15B—H15B	110.7	C6—N6—Au1	132.3 (14)
C5B—C15B—H15B	110.7	N5—N6—Au1	120.9 (14)
C36—C16—C26	109 (2)	C6B—N6B—N5B	105.0 (17)
C36—C16—C6	107 (2)	C6B—N6B—Au1B	133.9 (14)
C26—C16—C6	110 (2)	N5B—N6B—Au1B	120.4 (14)
C36—C16—H16	110.3	C2—N7—C1	104.8 (17)
C26—C16—H16	110.3	C2B—N7B—C1B	103.2 (17)
C6—C16—H16	110.3	C3—N8—C4	104.9 (15)
C26B—C16B—C36B	114 (2)	C3B—N8B—C4B	103.9 (17)
C26B—C16B—C6B	112 (3)	C6—N9—C5	104.6 (17)
C36B—C16B—C6B	102 (2)	C6B—N9B—C5B	106.3 (17)
C26B—C16B—H16B	109.5	N1—Au1—N6	172.2 (8)
C36B—C16B—H16B	109.5	N1—Au1—Au2B	79.8 (6)
C6B—C16B—H16B	109.5	N6—Au1—Au2B	107.4 (6)
C12—C22—H22A	109.5	N1—Au1—Au3	121.1 (5)
C12—C22—H22B	109.5	N6—Au1—Au3	60.4 (5)
H22A—C22—H22B	109.5	Au2B—Au1—Au3	107.16 (4)
C12—C22—H22C	109.5	N1—Au1—Au2	60.3 (5)
H22A—C22—H22C	109.5	N6—Au1—Au2	121.7 (5)
H22B—C22—H22C	109.5	Au2B—Au1—Au2	89.93 (3)
C12B—C22B—H22D	109.5	Au3—Au1—Au2	61.34 (3)
C12B—C22B—H22E	109.5	N6B—Au1B—N1B	177.5 (8)
H22D—C22B—H22E	109.5	N6B—Au1B—Au2	96.7 (6)
C12B—C22B—H22F	109.5	N1B—Au1B—Au2	85.4 (6)
H22D—C22B—H22F	109.5	N6B—Au1B—Au3B	61.2 (5)
H22E—C22B—H22F	109.5	N1B—Au1B—Au3B	120.1 (5)
C13—C23—H23A	109.5	Au2—Au1B—Au3B	96.34 (4)
C13—C23—H23B	109.5	N3—Au2—N2	177.2 (7)
H23A—C23—H23B	109.5	N3—Au2—Au1B	86.9 (5)
C13—C23—H23C	109.5	N2—Au2—Au1B	95.4 (5)
H23A—C23—H23C	109.5	N3—Au2—Au1	118.8 (4)
H23B—C23—H23C	109.5	N2—Au2—Au1	60.0 (4)
C13B—C23B—H23D	109.5	Au1B—Au2—Au1	86.08 (4)
C13B—C23B—H23E	109.5	N3—Au2—Au3	60.8 (4)
H23D—C23B—H23E	109.5	N2—Au2—Au3	117.9 (4)
C13B—C23B—H23F	109.5	Au1B—Au2—Au3	84.54 (4)
H23D—C23B—H23F	109.5	Au1—Au2—Au3	58.05 (3)
H23E—C23B—H23F	109.5	N3B—Au2B—N2B	179.2 (7)
C14—C24—H24A	109.5	N3B—Au2B—Au1	81.0 (5)
C14—C24—H24B	109.5	N2B—Au2B—Au1	99.4 (6)
H24A—C24—H24B	109.5	N3B—Au2B—Au3B	61.1 (4)
C14—C24—H24C	109.5	N2B—Au2B—Au3B	118.3 (5)
H24A—C24—H24C	109.5	Au1—Au2B—Au3B	72.15 (4)
H24B—C24—H24C	109.5	N4—Au3—N5	176.5 (8)
C14B—C24B—H24D	109.5	N4—Au3—Au1	119.3 (4)
C14B—C24B—H24E	109.5	N5—Au3—Au1	62.0 (5)
H24D—C24B—H24E	109.5	N4—Au3—Au3B	105.5 (5)
C14B—C24B—H24F	109.5	N5—Au3—Au3B	78.0 (6)
H24D—C24B—H24F	109.5	Au1—Au3—Au3B	71.41 (3)
H24E—C24B—H24F	109.5	N4—Au3—Au2	58.8 (4)
C15—C25—C5	48.2 (17)	N5—Au3—Au2	122.2 (5)
C15—C25—H25A	109.5	Au1—Au3—Au2	60.61 (3)
C5—C25—H25A	64.1	Au3B—Au3—Au2	90.09 (4)
C15—C25—H25B	109.5	N4B—Au3B—N5B	174.9 (8)
C5—C25—H25B	139.8	N4B—Au3B—Au3	111.1 (5)
H25A—C25—H25B	109.5	N5B—Au3B—Au3	73.0 (7)
C15—C25—H25C	109.5	N4B—Au3B—Au1B	121.2 (5)
C5—C25—H25C	109.8	N5B—Au3B—Au1B	61.7 (5)
H25A—C25—H25C	109.5	Au3—Au3B—Au1B	81.85 (4)
H25B—C25—H25C	109.5	N4B—Au3B—Au2B	59.7 (4)
C15B—C25B—H25D	109.5	N5B—Au3B—Au2B	123.1 (5)
C15B—C25B—H25E	109.5	Au3—Au3B—Au2B	102.40 (4)
H25D—C25B—H25E	109.5	Au1B—Au3B—Au2B	61.45 (3)
C15B—C25B—H25F	109.5	C11—C31—H31A	109.5
H25D—C25B—H25F	109.5	C11—C31—H31B	109.5
H25E—C25B—H25F	109.5	H31A—C31—H31B	109.5
C16—C26—H26A	109.5	C11—C31—H31C	109.5
C16—C26—H26B	109.5	H31A—C31—H31C	109.5
H26A—C26—H26B	109.5	H31B—C31—H31C	109.5
C16—C26—H26C	109.5	C21—C11—C31	120 (4)
H26A—C26—H26C	109.5	C21—C11—C1	105 (4)
H26B—C26—H26C	109.5	C31—C11—C1	113 (3)
C16B—C26B—H26D	109.5	C11—C21—H21A	109.5
C16B—C26B—H26E	109.5	C11—C21—H21B	109.5
H26D—C26B—H26E	109.5	H21A—C21—H21B	109.5
C16B—C26B—H26F	109.5	C11—C21—H21C	109.5
H26D—C26B—H26F	109.5	H21A—C21—H21C	109.5
H26E—C26B—H26F	109.5	H21B—C21—H21C	109.5
C11B—C21B—H21D	109.5	C11B—C31B—H31D	109.5
C11B—C21B—H21E	109.5	C11B—C31B—H31E	109.5
H21D—C21B—H21E	109.5	H31D—C31B—H31E	109.5
C11B—C21B—H21F	109.5	C11B—C31B—H31F	109.5
H21D—C21B—H21F	109.5	H31D—C31B—H31F	109.5
H21E—C21B—H21F	109.5	H31E—C31B—H31F	109.5

(0.00GPa_296K_Au3triazole-FORM-II) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.225 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6701 Å
a = 24.316 (4) Å	Cell parameters from 7125 reflections
b = 14.341 (2) Å	θ = 2.8–24.5°
c = 20.951 (5) Å	µ = 11.67 mm⁻¹
β = 121.105 (2)°	T = 296 K
V = 6255 (2) Å³	Block, colourless
Z = 8	0.4 × 0.3 × 0.3 mm

Data collection top

Bruker APEX-II CCD diffractometer	5159 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.055
φ and ω scans	θ_max = 24.8°, θ_min = 2.8°
Absorption correction: multi-scan SADABS	h = −30→30
T_min = 0.438, T_max = 0.746	k = −17→17
27525 measured reflections	l = −26→26
6374 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.095	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.0451P)² + 7.0014P] where P = (F_o² + 2F_c²)/3
6374 reflections	(Δ/σ)_max = 0.021
337 parameters	Δρ_max = 1.12 e Å⁻³
41 restraints	Δρ_min = −0.99 e Å⁻³

Special details top

Experimental. PLAT242_ALERT_2_B Low Ueq as Compared to Neighbors for ···..C14 Check PLAT360_ALERT_2_B Short C(sp3)-C(sp3) Bond C13 - C23 ···1.30 Ang. PLAT360_ALERT_2_B Short C(sp3)-C(sp3) Bond C13 - C33 ···1.33 Ang. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 4.1 Ratio These errors are associated with a RT data collection and groups that tend to have high thermal motion. Close intermolecular interactions also.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq
C1	0.0261 (3)	0.1881 (5)	0.1404 (4)	0.0509 (17)
C2	−0.0561 (4)	0.2191 (6)	0.1477 (4)	0.0565 (19)
C3	−0.2164 (5)	−0.0830 (7)	0.1422 (6)	0.076 (2)
C4	−0.1896 (4)	−0.2231 (6)	0.1422 (5)	0.062 (2)
C5	0.0437 (5)	−0.3055 (6)	0.1395 (6)	0.075 (2)
C6	0.1017 (4)	−0.1936 (6)	0.1399 (4)	0.0552 (18)
C11	0.0813 (4)	0.1952 (7)	0.1276 (5)	0.070 (2)
H11	0.1103	0.1433	0.1550	0.084*
C12	−0.1101 (4)	0.2663 (7)	0.1465 (5)	0.072 (2)
H12	−0.1187	0.2334	0.1815	0.086*
C13	−0.2533 (6)	0.0035 (9)	0.1329 (7)	0.102 (3)
H13	−0.2241	0.0489	0.1311	0.122*
C14	−0.1922 (5)	−0.3277 (6)	0.1357 (6)	0.079 (3)
H14	−0.1479	−0.3506	0.1615	0.094*
C15	0.0164 (6)	−0.3985 (7)	0.1369 (7)	0.100 (3)
H15	−0.0096	−0.3897	0.1600	0.120*
C16	0.1488 (4)	−0.1368 (7)	0.1326 (5)	0.068 (2)
H16	0.1558	−0.0795	0.1615	0.082*
C21	0.0593 (6)	0.1801 (11)	0.0484 (6)	0.121 (5)
H21A	0.0305	0.2293	0.0190	0.182*
H21B	0.0374	0.1213	0.0325	0.182*
H21C	0.0957	0.1798	0.0420	0.182*
C22	−0.1704 (6)	0.2614 (10)	0.0706 (8)	0.125 (5)
H22A	−0.1635	0.2930	0.0350	0.188*
H22B	−0.2051	0.2907	0.0724	0.188*
H22C	−0.1809	0.1973	0.0562	0.188*
C23	−0.3045 (8)	0.0206 (11)	0.0683 (9)	0.170 (6)
H23A	−0.3315	−0.0337	0.0516	0.255*
H23B	−0.2922	0.0361	0.0329	0.255*
H23C	−0.3276	0.0718	0.0730	0.255*
C24	−0.2226 (11)	−0.3574 (10)	0.0598 (8)	0.212 (11)
H24A	−0.2206	−0.4242	0.0580	0.318*
H24B	−0.2008	−0.3303	0.0369	0.318*
H24C	−0.2667	−0.3378	0.0334	0.318*
C25	−0.0301 (8)	−0.4220 (11)	0.0590 (10)	0.175 (6)
H25A	−0.0325	−0.4885	0.0531	0.263*
H25B	−0.0165	−0.3949	0.0275	0.263*
H25C	−0.0715	−0.3979	0.0455	0.263*
C26	0.1215 (5)	−0.1079 (10)	0.0512 (6)	0.110 (4)
H26A	0.1070	−0.1623	0.0201	0.165*
H26B	0.1543	−0.0773	0.0464	0.165*
H26C	0.0860	−0.0660	0.0362	0.165*
C31	0.1194 (6)	0.2823 (10)	0.1593 (10)	0.135 (6)
H31A	0.1605	0.2754	0.1637	0.202*
H31B	0.1254	0.2936	0.2077	0.202*
H31C	0.0968	0.3338	0.1270	0.202*
C32	−0.0951 (5)	0.3651 (7)	0.1719 (8)	0.112 (4)
H32A	−0.0592	0.3670	0.2222	0.168*
H32B	−0.1317	0.3934	0.1698	0.168*
H32C	−0.0845	0.3987	0.1400	0.168*
C33	−0.2493 (9)	0.0312 (11)	0.1957 (8)	0.168 (5)
H33A	−0.2145	0.0746	0.2210	0.252*
H33B	−0.2418	−0.0219	0.2271	0.252*
H33C	−0.2888	0.0608	0.1843	0.252*
C34	−0.2236 (7)	−0.3696 (9)	0.1706 (9)	0.133 (5)
H34A	−0.2683	−0.3530	0.1436	0.200*
H34B	−0.2041	−0.3477	0.2210	0.200*
H34C	−0.2195	−0.4362	0.1706	0.200*
C35	0.0581 (9)	−0.4680 (10)	0.1769 (11)	0.186 (6)
H35A	0.0382	−0.5273	0.1571	0.280*
H35B	0.0696	−0.4635	0.2281	0.280*
H35C	0.0960	−0.4623	0.1738	0.280*
C36	0.2123 (5)	−0.1849 (9)	0.1650 (8)	0.111 (4)
H36A	0.2309	−0.1921	0.2178	0.167*
H36B	0.2404	−0.1483	0.1556	0.167*
H36C	0.2063	−0.2451	0.1423	0.167*
N1	0.0060 (3)	0.1080 (4)	0.1513 (3)	0.0524 (14)
N2	−0.0470 (3)	0.1272 (4)	0.1563 (3)	0.0523 (15)
N3	−0.1569 (3)	−0.0806 (4)	0.1521 (4)	0.0553 (15)
N4	−0.1400 (3)	−0.1717 (4)	0.1524 (4)	0.0565 (16)
N5	0.0202 (3)	−0.2273 (5)	0.1527 (4)	0.0570 (16)
N6	0.0572 (3)	−0.1548 (4)	0.1519 (3)	0.0519 (14)
N7	−0.0108 (3)	0.2599 (4)	0.1372 (4)	0.0591 (16)
N8	−0.2380 (3)	−0.1705 (5)	0.1359 (4)	0.0689 (19)
N9	0.0955 (4)	−0.2855 (5)	0.1338 (5)	0.071 (2)
Au1	0.033272 (14)	−0.02347 (2)	0.155445 (17)	0.05079 (10)
Au2	−0.100524 (14)	0.02314 (2)	0.158356 (18)	0.05319 (10)
Au3	−0.058194 (15)	−0.20025 (2)	0.156250 (18)	0.05540 (11)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.046 (4)	0.049 (4)	0.058 (4)	−0.006 (3)	0.027 (3)	0.000 (3)
C2	0.053 (4)	0.051 (4)	0.062 (5)	−0.005 (3)	0.027 (4)	−0.011 (4)
C3	0.085 (5)	0.077 (5)	0.091 (5)	0.010 (4)	0.062 (4)	−0.002 (4)
C4	0.070 (5)	0.055 (4)	0.082 (6)	−0.009 (4)	0.053 (5)	−0.003 (4)
C5	0.085 (5)	0.053 (4)	0.108 (6)	0.007 (4)	0.064 (5)	0.010 (4)
C6	0.059 (5)	0.060 (5)	0.054 (4)	0.013 (4)	0.034 (4)	0.005 (4)
C11	0.069 (5)	0.077 (6)	0.080 (6)	−0.004 (5)	0.050 (5)	0.007 (5)
C12	0.068 (6)	0.064 (5)	0.083 (6)	0.008 (4)	0.040 (5)	0.002 (5)
C13	0.102 (5)	0.096 (5)	0.110 (5)	0.028 (4)	0.056 (5)	−0.007 (5)
C14	0.088 (7)	0.053 (5)	0.116 (8)	−0.015 (5)	0.068 (6)	−0.004 (5)
C15	0.102 (5)	0.061 (4)	0.130 (6)	0.008 (4)	0.056 (5)	0.005 (4)
C16	0.052 (5)	0.079 (6)	0.085 (6)	−0.003 (4)	0.043 (4)	−0.015 (5)
C21	0.089 (8)	0.198 (15)	0.093 (8)	−0.009 (9)	0.058 (7)	−0.001 (9)
C22	0.079 (8)	0.143 (12)	0.132 (11)	0.030 (8)	0.039 (8)	−0.025 (9)
C23	0.162 (9)	0.137 (9)	0.137 (9)	0.068 (8)	0.025 (8)	−0.011 (8)
C24	0.48 (4)	0.077 (9)	0.164 (14)	−0.038 (15)	0.23 (2)	−0.022 (9)
C25	0.162 (9)	0.106 (8)	0.173 (10)	−0.032 (8)	0.027 (8)	0.008 (8)
C26	0.094 (8)	0.153 (12)	0.089 (8)	−0.018 (8)	0.051 (7)	0.023 (8)
C31	0.110 (10)	0.128 (11)	0.210 (16)	−0.044 (9)	0.114 (11)	−0.051 (11)
C32	0.090 (8)	0.061 (6)	0.158 (11)	0.007 (5)	0.045 (8)	−0.026 (7)
C33	0.189 (9)	0.146 (9)	0.129 (8)	0.081 (8)	0.054 (8)	−0.013 (8)
C34	0.188 (15)	0.082 (8)	0.200 (15)	−0.037 (9)	0.150 (13)	−0.012 (9)
C35	0.164 (10)	0.088 (7)	0.189 (10)	−0.022 (7)	0.007 (9)	0.027 (8)
C36	0.062 (6)	0.126 (10)	0.152 (11)	0.017 (6)	0.060 (7)	0.018 (8)
N1	0.048 (3)	0.054 (4)	0.059 (4)	−0.002 (3)	0.030 (3)	−0.003 (3)
N2	0.048 (3)	0.049 (3)	0.065 (4)	−0.002 (3)	0.032 (3)	−0.003 (3)
N3	0.058 (4)	0.048 (3)	0.074 (4)	−0.003 (3)	0.043 (3)	0.001 (3)
N4	0.056 (4)	0.055 (4)	0.072 (4)	−0.003 (3)	0.043 (3)	0.001 (3)
N5	0.064 (4)	0.054 (4)	0.061 (4)	0.006 (3)	0.038 (3)	0.002 (3)
N6	0.045 (3)	0.057 (4)	0.061 (4)	0.003 (3)	0.032 (3)	0.004 (3)
N7	0.057 (4)	0.049 (4)	0.071 (4)	−0.008 (3)	0.033 (3)	0.003 (3)
N8	0.063 (4)	0.064 (4)	0.100 (6)	−0.007 (3)	0.057 (4)	−0.004 (4)
N9	0.073 (5)	0.061 (4)	0.091 (5)	0.014 (4)	0.050 (4)	0.001 (4)
Au1	0.04826 (17)	0.05220 (18)	0.05534 (18)	0.00369 (12)	0.02920 (14)	0.00075 (12)
Au2	0.05200 (18)	0.05193 (18)	0.0624 (2)	−0.00527 (12)	0.03434 (15)	−0.00416 (13)
Au3	0.05774 (19)	0.05652 (19)	0.0649 (2)	0.00271 (14)	0.04084 (16)	0.00302 (14)

Geometric parameters (Å, º) top

C1—N1	1.313 (9)	C23—H23A	0.9600
C1—N7	1.344 (10)	C23—H23B	0.9600
C1—C11	1.503 (11)	C23—H23C	0.9600
C2—N2	1.334 (10)	C24—H24A	0.9600
C2—N7	1.363 (10)	C24—H24B	0.9600
C2—C12	1.467 (12)	C24—H24C	0.9600
C3—N8	1.340 (12)	C25—H25A	0.9600
C3—N3	1.351 (11)	C25—H25B	0.9600
C3—C13	1.485 (14)	C25—H25C	0.9600
C4—N4	1.334 (10)	C26—H26A	0.9600
C4—N8	1.346 (11)	C26—H26B	0.9600
C4—C14	1.504 (12)	C26—H26C	0.9600
C5—N5	1.350 (11)	C31—H31A	0.9600
C5—N9	1.358 (12)	C31—H31B	0.9600
C5—C15	1.478 (14)	C31—H31C	0.9600
C6—N9	1.326 (10)	C32—H32A	0.9600
C6—N6	1.352 (9)	C32—H32B	0.9600
C6—C16	1.476 (12)	C32—H32C	0.9600
C11—C21	1.473 (14)	C33—H33A	0.9600
C11—C31	1.491 (15)	C33—H33B	0.9600
C11—H11	0.9800	C33—H33C	0.9600
C12—C32	1.491 (14)	C34—H34A	0.9600
C12—C22	1.507 (14)	C34—H34B	0.9600
C12—H12	0.9800	C34—H34C	0.9600
C13—C23	1.304 (17)	C35—H35A	0.9600
C13—C33	1.327 (14)	C35—H35B	0.9600
C13—H13	0.9800	C35—H35C	0.9600
C14—C24	1.431 (13)	C36—H36A	0.9600
C14—C34	1.434 (11)	C36—H36B	0.9600
C14—H14	0.9800	C36—H36C	0.9600
C15—C35	1.359 (17)	N1—N2	1.373 (8)
C15—C25	1.466 (18)	N1—Au1	1.986 (6)
C15—H15	0.9800	N2—Au2	1.995 (6)
C16—C36	1.496 (12)	N3—N4	1.369 (9)
C16—C26	1.533 (13)	N3—Au2	1.982 (6)
C16—H16	0.9800	N4—Au3	1.991 (6)
C21—H21A	0.9600	N5—N6	1.381 (9)
C21—H21B	0.9600	N5—Au3	1.983 (7)
C21—H21C	0.9600	N6—Au1	1.983 (6)
C22—H22A	0.9600	Au1—Au2	3.3527 (7)
C22—H22B	0.9600	Au1—Au3	3.3782 (6)
C22—H22C	0.9600	Au2—Au3	3.3721 (6)

N1—C1—N7	112.4 (6)	H25B—C25—H25C	109.5
N1—C1—C11	122.5 (7)	C16—C26—H26A	109.5
N7—C1—C11	124.9 (7)	C16—C26—H26B	109.5
N2—C2—N7	110.8 (7)	H26A—C26—H26B	109.5
N2—C2—C12	122.9 (8)	C16—C26—H26C	109.5
N7—C2—C12	126.3 (8)	H26A—C26—H26C	109.5
N8—C3—N3	111.9 (8)	H26B—C26—H26C	109.5
N8—C3—C13	126.1 (10)	C11—C31—H31A	109.5
N3—C3—C13	121.7 (10)	C11—C31—H31B	109.5
N4—C4—N8	112.3 (7)	H31A—C31—H31B	109.5
N4—C4—C14	123.9 (8)	C11—C31—H31C	109.5
N8—C4—C14	123.8 (7)	H31A—C31—H31C	109.5
N5—C5—N9	110.7 (8)	H31B—C31—H31C	109.5
N5—C5—C15	121.8 (9)	C12—C32—H32A	109.5
N9—C5—C15	127.4 (9)	C12—C32—H32B	109.5
N9—C6—N6	111.4 (7)	H32A—C32—H32B	109.5
N9—C6—C16	126.5 (7)	C12—C32—H32C	109.5
N6—C6—C16	122.1 (7)	H32A—C32—H32C	109.5
C21—C11—C31	114.0 (10)	H32B—C32—H32C	109.5
C21—C11—C1	110.7 (8)	C13—C33—H33A	109.4
C31—C11—C1	112.6 (8)	C13—C33—H33B	109.5
C21—C11—H11	106.3	H33A—C33—H33B	109.5
C31—C11—H11	106.3	C13—C33—H33C	109.5
C1—C11—H11	106.3	H33A—C33—H33C	109.5
C2—C12—C32	112.3 (8)	H33B—C33—H33C	109.5
C2—C12—C22	111.7 (9)	C14—C34—H34A	109.5
C32—C12—C22	110.3 (10)	C14—C34—H34B	109.5
C2—C12—H12	107.4	H34A—C34—H34B	109.5
C32—C12—H12	107.4	C14—C34—H34C	109.5
C22—C12—H12	107.4	H34A—C34—H34C	109.5
C23—C13—C33	120.9 (14)	H34B—C34—H34C	109.5
C23—C13—C3	118.8 (12)	C15—C35—H35A	109.5
C33—C13—C3	113.0 (12)	C15—C35—H35B	109.5
C23—C13—H13	99.1	H35A—C35—H35B	109.5
C33—C13—H13	99.1	C15—C35—H35C	109.5
C3—C13—H13	99.1	H35A—C35—H35C	109.5
C24—C14—C34	109.7 (11)	H35B—C35—H35C	109.5
C24—C14—C4	111.8 (9)	C16—C36—H36A	109.5
C34—C14—C4	112.4 (9)	C16—C36—H36B	109.5
C24—C14—H14	107.6	H36A—C36—H36B	109.5
C34—C14—H14	107.6	C16—C36—H36C	109.5
C4—C14—H14	107.6	H36A—C36—H36C	109.5
C35—C15—C25	114.7 (13)	H36B—C36—H36C	109.5
C35—C15—C5	117.4 (12)	C1—N1—N2	106.6 (6)
C25—C15—C5	108.7 (11)	C1—N1—Au1	133.8 (5)
C35—C15—H15	104.9	N2—N1—Au1	119.5 (5)
C25—C15—H15	104.9	C2—N2—N1	106.5 (6)
C5—C15—H15	104.9	C2—N2—Au2	132.6 (5)
C6—C16—C36	111.9 (9)	N1—N2—Au2	120.0 (5)
C6—C16—C26	110.5 (7)	C3—N3—N4	105.8 (6)
C36—C16—C26	112.4 (9)	C3—N3—Au2	132.7 (6)
C6—C16—H16	107.2	N4—N3—Au2	121.3 (5)
C36—C16—H16	107.2	C4—N4—N3	106.3 (6)
C26—C16—H16	107.2	C4—N4—Au3	134.1 (6)
C11—C21—H21A	109.5	N3—N4—Au3	119.2 (5)
C11—C21—H21B	109.5	C5—N5—N6	106.0 (7)
H21A—C21—H21B	109.5	C5—N5—Au3	133.4 (6)
C11—C21—H21C	109.5	N6—N5—Au3	119.9 (5)
H21A—C21—H21C	109.5	C6—N6—N5	106.4 (6)
H21B—C21—H21C	109.5	C6—N6—Au1	132.5 (5)
C12—C22—H22A	109.5	N5—N6—Au1	120.6 (4)
C12—C22—H22B	109.5	C1—N7—C2	103.7 (6)
H22A—C22—H22B	109.5	C3—N8—C4	103.7 (7)
C12—C22—H22C	109.5	C6—N9—C5	105.4 (7)
H22A—C22—H22C	109.5	N6—Au1—N1	176.0 (3)
H22B—C22—H22C	109.5	N6—Au1—Au2	119.72 (17)
C13—C23—H23A	109.5	N1—Au1—Au2	60.41 (18)
C13—C23—H23B	109.5	N6—Au1—Au3	59.61 (17)
H23A—C23—H23B	109.5	N1—Au1—Au3	120.46 (18)
C13—C23—H23C	109.5	Au2—Au1—Au3	60.130 (13)
H23A—C23—H23C	109.5	N3—Au2—N2	175.7 (3)
H23B—C23—H23C	109.5	N3—Au2—Au1	119.60 (18)
C14—C24—H24A	109.5	N2—Au2—Au1	59.90 (18)
C14—C24—H24B	109.5	N3—Au2—Au3	59.42 (18)
H24A—C24—H24B	109.5	N2—Au2—Au3	120.20 (18)
C14—C24—H24C	109.5	Au1—Au2—Au3	60.311 (9)
H24A—C24—H24C	109.5	N5—Au3—N4	176.1 (3)
H24B—C24—H24C	109.5	N5—Au3—Au2	119.48 (19)
C15—C25—H25A	109.5	N4—Au3—Au2	60.00 (18)
C15—C25—H25B	109.5	N5—Au3—Au1	59.93 (19)
H25A—C25—H25B	109.5	N4—Au3—Au1	119.48 (18)
C15—C25—H25C	109.5	Au2—Au3—Au1	59.559 (13)
H25A—C25—H25C	109.5

(0.63GPa_Au3triazole-FORM-II) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.427 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6889 Å
a = 23.7794 (13) Å	Cell parameters from 4457 reflections
b = 14.0552 (6) Å	θ = 2.8–26.2°
c = 20.087 (2) Å	µ = 13.68 mm⁻¹
β = 121.333 (10)°	T = 296 K
V = 5734.5 (8) Å³	Block, colourless
Z = 8	0.07 × 0.03 × 0.03 mm

Data collection top

Rigaku Saturn724+ (2x2 bin mode) diffractometer	1850 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.107
φ and ω scans	θ_max = 27.0°, θ_min = 2.8°
Absorption correction: multi-scan SADABS	h = −28→30
T_min = 0.757, T_max = 1.000	k = −18→17
10652 measured reflections	l = −22→20
2562 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.048	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.154	H-atom parameters constrained
S = 1.16	w = 1/[σ²(F_o²) + (0.0821P)² + 6.6037P] where P = (F_o² + 2F_c²)/3
2562 reflections	(Δ/σ)_max = 0.001
164 parameters	Δρ_max = 0.95 e Å⁻³
33 restraints	Δρ_min = −0.75 e Å⁻³

Special details top

Experimental. Data was collected in a Merril Bassett DAC and collected in one orientation due to time constraints. Opening angle of 40 degrees. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ..0.374 Note Low completeness due to shadowing of diffraction from the cell. PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ..33 Report Not all atoms could be refined anisotropically across all data sets so to remain consistent through-out all datasets only Au was refined anisotropically. PLAT413_ALERT_2_A Short Inter XH3 .. XHn H35C .. H35C .. 1.63 Ang. Short inter-hydrogen distances are to be expected in a high-pressure study

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

	x	y	z	U_iso*/U_eq
C1	0.0272 (15)	0.1986 (9)	0.143 (2)	0.066 (5)*
C2	−0.0565 (13)	0.2280 (8)	0.150 (2)	0.055 (4)*
C3	−0.2164 (12)	−0.0866 (9)	0.149 (2)	0.068 (5)*
C4	−0.1928 (13)	−0.2290 (9)	0.138 (2)	0.065 (5)*
C5	0.0479 (14)	−0.3045 (10)	0.136 (2)	0.069 (5)*
C6	0.1059 (15)	−0.1884 (8)	0.140 (2)	0.059 (4)*
C11	0.0800 (15)	0.2081 (14)	0.123 (2)	0.089 (7)*
H11	0.1140	0.1648	0.1611	0.107*
C12	−0.1132 (14)	0.2748 (10)	0.151 (2)	0.069 (5)*
H12	−0.1186	0.2444	0.1911	0.083*
C13	−0.2593 (17)	−0.0040 (14)	0.142 (3)	0.091 (7)*
H13	−0.2919	−0.0271	0.1538	0.109*
C14	−0.1890 (17)	−0.3354 (10)	0.140 (2)	0.073 (5)*
H14	−0.1432	−0.3574	0.1674	0.088*
C15	0.015 (2)	−0.4020 (13)	0.124 (3)	0.094 (7)*
H15	0.0434	−0.4374	0.1103	0.113*
C16	0.1534 (10)	−0.1283 (10)	0.1322 (17)	0.054 (4)*
H16	0.1606	−0.0708	0.1632	0.065*
C21	0.0644 (18)	0.1661 (17)	0.048 (2)	0.111 (8)*
H21A	0.0329	0.2055	0.0059	0.166*
H21B	0.0464	0.1035	0.0428	0.166*
H21C	0.1039	0.1621	0.0460	0.166*
C22	−0.1741 (17)	0.2596 (17)	0.074 (2)	0.109 (9)*
H22A	−0.1817	0.1926	0.0641	0.163*
H22B	−0.1691	0.2883	0.0339	0.163*
H22C	−0.2107	0.2880	0.0740	0.163*
C23	−0.291 (3)	0.028 (3)	0.070 (3)	0.22 (2)*
H23A	−0.3143	−0.0231	0.0343	0.324*
H23B	−0.2607	0.0560	0.0576	0.324*
H23C	−0.3225	0.0758	0.0642	0.324*
C24	−0.2216 (19)	−0.355 (2)	0.056 (3)	0.159 (14)*
H24A	−0.1967	−0.3274	0.0361	0.239*
H24B	−0.2651	−0.3281	0.0302	0.239*
H24C	−0.2246	−0.4226	0.0481	0.239*
C26	0.1255 (14)	−0.0969 (15)	0.0491 (18)	0.095 (7)*
H26A	0.1070	−0.1508	0.0150	0.142*
H26B	0.1600	−0.0698	0.0436	0.142*
H26C	0.0918	−0.0501	0.0357	0.142*
C31	0.111 (2)	0.3011 (19)	0.151 (3)	0.162 (14)*
H31A	0.1165	0.3142	0.2009	0.242*
H31B	0.0839	0.3493	0.1145	0.242*
H31C	0.1534	0.3009	0.1558	0.242*
C32	−0.0991 (16)	0.3778 (11)	0.170 (2)	0.077 (5)*
H32A	−0.0612	0.3847	0.2213	0.115*
H32B	−0.1364	0.4076	0.1676	0.115*
H32C	−0.0907	0.4075	0.1329	0.115*
C33	−0.226 (2)	0.067 (2)	0.190 (3)	0.164 (13)*
H33A	−0.1956	0.0421	0.2411	0.246*
H33B	−0.2569	0.1086	0.1941	0.246*
H33C	−0.2032	0.1025	0.1713	0.246*
C34	−0.226 (2)	−0.3792 (14)	0.172 (3)	0.090 (6)*
H34A	−0.2709	−0.3562	0.1442	0.135*
H34B	−0.2062	−0.3626	0.2263	0.135*
H34C	−0.2264	−0.4472	0.1672	0.135*
C36	0.2190 (14)	−0.1751 (14)	0.164 (2)	0.088 (6)*
H36A	0.2480	−0.1327	0.1584	0.133*
H36B	0.2137	−0.2326	0.1353	0.133*
H36C	0.2373	−0.1898	0.2179	0.133*
N1	0.0050 (11)	0.1165 (7)	0.1488 (17)	0.051 (3)*
N2	−0.0494 (11)	0.1354 (7)	0.1556 (17)	0.054 (3)*
N3	−0.1563 (11)	−0.0819 (7)	0.1575 (17)	0.060 (4)*
N4	−0.1428 (11)	−0.1746 (7)	0.1489 (16)	0.054 (3)*
N5	0.0251 (13)	−0.2265 (8)	0.1544 (18)	0.062 (4)*
N6	0.0619 (11)	−0.1498 (7)	0.1541 (17)	0.053 (3)*
N7	−0.0095 (12)	0.2706 (7)	0.1428 (18)	0.057 (3)*
N8	−0.2403 (12)	−0.1752 (8)	0.1354 (18)	0.066 (4)*
N9	0.1031 (12)	−0.2834 (7)	0.1363 (19)	0.061 (4)*
Au1	0.03408 (6)	−0.01801 (4)	0.15454 (10)	0.0632 (10)
Au2	−0.10238 (7)	0.02628 (4)	0.15789 (10)	0.0640 (10)
Au3	−0.05732 (6)	−0.20132 (4)	0.15537 (9)	0.0674 (9)
C25	−0.041 (3)	−0.422 (4)	0.061 (3)	0.28 (3)*
H25A	−0.0413	−0.4006	0.0160	0.425*
H25B	−0.0762	−0.3909	0.0639	0.425*
H25C	−0.0484	−0.4897	0.0581	0.425*
C35	0.041 (5)	−0.441 (8)	0.200 (4)	0.60 (9)*
H35A	0.0849	−0.4191	0.2340	0.904*
H35B	0.0400	−0.5089	0.1976	0.904*
H35C	0.0137	−0.4200	0.2204	0.904*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0632 (18)	0.0605 (4)	0.081 (3)	−0.0021 (4)	0.049 (2)	−0.0040 (5)
Au2	0.0674 (18)	0.0589 (4)	0.082 (3)	−0.0099 (4)	0.050 (2)	−0.0035 (5)
Au3	0.0725 (17)	0.0660 (4)	0.087 (3)	−0.0065 (4)	0.058 (2)	−0.0003 (5)

Geometric parameters (Å, º) top

C1—N1	1.302 (14)	C23—H23B	0.9600
C1—N7	1.339 (14)	C23—H23C	0.9600
C1—C11	1.498 (16)	C24—H24A	0.9600
C2—N2	1.311 (14)	C24—H24B	0.9600
C2—N7	1.341 (14)	C24—H24C	0.9600
C2—C12	1.506 (16)	C26—H26A	0.9600
C3—N8	1.337 (15)	C26—H26B	0.9600
C3—N3	1.348 (16)	C26—H26C	0.9600
C3—C13	1.502 (17)	C31—H31A	0.9600
C4—N4	1.334 (16)	C31—H31B	0.9600
C4—N8	1.335 (15)	C31—H31C	0.9600
C4—C14	1.498 (15)	C32—H32A	0.9600
C5—N9	1.346 (16)	C32—H32B	0.9600
C5—N5	1.354 (14)	C32—H32C	0.9600
C5—C15	1.533 (17)	C33—H33A	0.9600
C6—N6	1.331 (13)	C33—H33B	0.9600
C6—N9	1.338 (13)	C33—H33C	0.9600
C6—C16	1.484 (14)	C34—H34A	0.9600
C11—C31	1.462 (18)	C34—H34B	0.9600
C11—C21	1.485 (19)	C34—H34C	0.9600
C11—H11	0.9800	C36—H36A	0.9600
C12—C22	1.48 (2)	C36—H36B	0.9600
C12—C32	1.490 (17)	C36—H36C	0.9600
C12—H12	0.9800	N1—N2	1.394 (14)
C13—C23	1.32 (2)	N1—Au1	1.995 (10)
C13—C33	1.33 (2)	N2—Au2	2.001 (11)
C13—H13	0.9800	N3—N4	1.375 (12)
C14—C24	1.46 (2)	N3—Au2	1.987 (12)
C14—C34	1.485 (16)	N4—Au3	2.004 (14)
C14—H14	0.9800	N5—N6	1.390 (13)
C15—C25	1.31 (2)	N5—Au3	2.002 (14)
C15—C35	1.43 (2)	N6—Au1	1.969 (10)
C15—H15	0.9800	Au1—Au2ⁱ	3.295 (2)
C16—C36	1.496 (18)	Au1—Au2	3.3389 (10)
C16—C26	1.507 (19)	Au1—Au3	3.3764 (9)
C16—H16	0.9800	Au2—Au1ⁱ	3.295 (2)
C21—H21A	0.9600	Au3—Au3ⁱ	3.333 (3)
C21—H21B	0.9600	C25—H25A	0.9600
C21—H21C	0.9600	C25—H25B	0.9600
C22—H22A	0.9600	C25—H25C	0.9600
C22—H22B	0.9600	C35—H35A	0.9600
C22—H22C	0.9600	C35—H35B	0.9600
C23—H23A	0.9600	C35—H35C	0.9600

N1—C1—N7	111.8 (12)	C11—C31—H31B	109.5
N1—C1—C11	122.7 (12)	H31A—C31—H31B	109.5
N7—C1—C11	124.7 (14)	C11—C31—H31C	109.5
N2—C2—N7	111.9 (11)	H31A—C31—H31C	109.5
N2—C2—C12	120.7 (12)	H31B—C31—H31C	109.5
N7—C2—C12	127.4 (12)	C12—C32—H32A	109.5
N8—C3—N3	112.5 (13)	C12—C32—H32B	109.5
N8—C3—C13	120.2 (17)	H32A—C32—H32B	109.5
N3—C3—C13	126.6 (15)	C12—C32—H32C	109.5
N4—C4—N8	110.3 (12)	H32A—C32—H32C	109.5
N4—C4—C14	121.8 (15)	H32B—C32—H32C	109.5
N8—C4—C14	127.5 (14)	C13—C33—H33A	109.5
N9—C5—N5	110.5 (13)	C13—C33—H33B	109.5
N9—C5—C15	127.6 (14)	H33A—C33—H33B	109.5
N5—C5—C15	121.9 (14)	C13—C33—H33C	109.5
N6—C6—N9	113.5 (11)	H33A—C33—H33C	109.5
N6—C6—C16	121.1 (11)	H33B—C33—H33C	109.5
N9—C6—C16	125.4 (12)	C14—C34—H34A	109.5
C31—C11—C21	123 (3)	C14—C34—H34B	109.5
C31—C11—C1	108 (2)	H34A—C34—H34B	109.5
C21—C11—C1	116 (2)	C14—C34—H34C	109.5
C31—C11—H11	102.1	H34A—C34—H34C	109.5
C21—C11—H11	102.1	H34B—C34—H34C	109.5
C1—C11—H11	102.1	C16—C36—H36A	109.5
C22—C12—C32	112 (3)	C16—C36—H36B	109.5
C22—C12—C2	109 (2)	H36A—C36—H36B	109.5
C32—C12—C2	110.1 (16)	C16—C36—H36C	109.5
C22—C12—H12	108.7	H36A—C36—H36C	109.5
C32—C12—H12	108.7	H36B—C36—H36C	109.5
C2—C12—H12	108.7	C1—N1—N2	106.5 (10)
C23—C13—C33	109 (3)	C1—N1—Au1	134.4 (10)
C23—C13—C3	110 (3)	N2—N1—Au1	119.1 (7)
C33—C13—C3	114 (3)	C2—N2—N1	105.5 (10)
C23—C13—H13	107.8	C2—N2—Au2	135.1 (11)
C33—C13—H13	107.8	N1—N2—Au2	118.9 (7)
C3—C13—H13	107.8	C3—N3—N4	103.8 (12)
C24—C14—C34	110 (3)	C3—N3—Au2	132.6 (10)
C24—C14—C4	100 (3)	N4—N3—Au2	122.2 (9)
C34—C14—C4	112.1 (15)	C4—N4—N3	108.4 (12)
C24—C14—H14	111.3	C4—N4—Au3	133.9 (9)
C34—C14—H14	111.3	N3—N4—Au3	117.7 (10)
C4—C14—H14	111.3	C5—N5—N6	106.6 (11)
C25—C15—C35	127 (5)	C5—N5—Au3	132.6 (13)
C25—C15—C5	122 (5)	N6—N5—Au3	119.0 (9)
C35—C15—C5	106 (6)	C6—N6—N5	104.5 (10)
C25—C15—H15	97.8	C6—N6—Au1	133.4 (8)
C35—C15—H15	97.8	N5—N6—Au1	121.1 (9)
C5—C15—H15	97.8	C1—N7—C2	104.2 (10)
C6—C16—C36	112.9 (17)	C4—N8—C3	104.9 (14)
C6—C16—C26	111 (2)	C6—N9—C5	103.7 (12)
C36—C16—C26	111.0 (18)	N6—Au1—N1	176.7 (10)
C6—C16—H16	107.1	N6—Au1—Au2ⁱ	102.5 (9)
C36—C16—H16	107.1	N1—Au1—Au2ⁱ	80.6 (8)
C26—C16—H16	107.1	N6—Au1—Au2	120.5 (3)
C11—C21—H21A	109.5	N1—Au1—Au2	60.9 (3)
C11—C21—H21B	109.5	Au2ⁱ—Au1—Au2	81.27 (5)
H21A—C21—H21B	109.5	N6—Au1—Au3	60.0 (3)
C11—C21—H21C	109.5	N1—Au1—Au3	121.2 (4)
H21A—C21—H21C	109.5	Au2ⁱ—Au1—Au3	94.26 (4)
H21B—C21—H21C	109.5	Au2—Au1—Au3	60.484 (19)
C12—C22—H22A	109.5	N3—Au2—N2	178.7 (12)
C12—C22—H22B	109.5	N3—Au2—Au1ⁱ	78.1 (8)
H22A—C22—H22B	109.5	N2—Au2—Au1ⁱ	103.2 (8)
C12—C22—H22C	109.5	N3—Au2—Au1	119.3 (3)
H22A—C22—H22C	109.5	N2—Au2—Au1	60.8 (3)
H22B—C22—H22C	109.5	Au1ⁱ—Au2—Au1	94.67 (5)
C13—C23—H23A	109.5	N5—Au3—N4	176.3 (11)
C13—C23—H23B	109.5	N5—Au3—Au3ⁱ	77.7 (9)
H23A—C23—H23B	109.5	N4—Au3—Au3ⁱ	106.0 (8)
C13—C23—H23C	109.5	N5—Au3—Au1	59.9 (3)
H23A—C23—H23C	109.5	N4—Au3—Au1	119.4 (3)
H23B—C23—H23C	109.5	Au3ⁱ—Au3—Au1	81.88 (4)
C14—C24—H24A	109.5	C15—C25—H25A	109.5
C14—C24—H24B	109.5	C15—C25—H25B	109.5
H24A—C24—H24B	109.5	H25A—C25—H25B	109.5
C14—C24—H24C	109.5	C15—C25—H25C	109.5
H24A—C24—H24C	109.5	H25A—C25—H25C	109.5
H24B—C24—H24C	109.5	H25B—C25—H25C	109.5
C16—C26—H26A	109.5	C15—C35—H35A	109.5
C16—C26—H26B	109.5	C15—C35—H35B	109.5
H26A—C26—H26B	109.5	H35A—C35—H35B	109.5
C16—C26—H26C	109.5	C15—C35—H35C	109.5
H26A—C26—H26C	109.5	H35A—C35—H35C	109.5
H26B—C26—H26C	109.5	H35B—C35—H35C	109.5
C11—C31—H31A	109.5

Symmetry code: (i) −x, y, −z+1/2.

(1.07GPa_Au3triazole-FORM-II) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.491 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6889 Å
a = 23.6575 (13) Å	Cell parameters from 4239 reflections
b = 13.9552 (6) Å	θ = 2.9–25.7°
c = 19.838 (4) Å	µ = 14.04 mm⁻¹
β = 121.445 (6)°	T = 296 K
V = 5587.5 (12) Å³	Block, colourless
Z = 8	0.07 × 0.03 × 0.03 mm

Data collection top

Rigaku Saturn724+ (2x2 bin mode) diffractometer	1737 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.039
φ and ω scans	θ_max = 26.2°, θ_min = 2.9°
Absorption correction: multi-scan SADABS	h = −28→29
T_min = 0.776, T_max = 1.000	k = −17→17
10005 measured reflections	l = −21→20
2323 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.038	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.120	H-atom parameters constrained
S = 1.05	w = 1/[σ²(F_o²) + (0.0581P)² + 74.1033P] where P = (F_o² + 2F_c²)/3
2323 reflections	(Δ/σ)_max = 0.001
166 parameters	Δρ_max = 0.66 e Å⁻³
33 restraints	Δρ_min = −0.63 e Å⁻³

Special details top

Experimental. Data was collected in a Merril Bassett DAC and collected in one orientation due to time constraints. Opening angle of 40 degrees. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .. 0.377 Note Low completeness due to shadowing of diffraction from the cell. PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .. 33 Report Not all atoms could be refined anisotropically across all data sets so to remain consistent through-out all datasets only Au was refined anisotropically. PLAT413_ALERT_2_A Short Inter XH3 .. XHn H31B .. H35C .. 1.88 Ang. Short inter-hydrogen distances are to be expected in a high-pressure study

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

	x	y	z	U_iso*/U_eq
C1	0.0244 (14)	0.2030 (8)	0.138 (2)	0.057 (4)*
C2	−0.0576 (13)	0.2314 (8)	0.150 (2)	0.051 (4)*
C3	−0.2192 (13)	−0.0848 (10)	0.146 (2)	0.069 (5)*
C4	−0.1923 (13)	−0.2290 (9)	0.140 (2)	0.066 (5)*
C5	0.0509 (15)	−0.3054 (10)	0.140 (3)	0.071 (5)*
C6	0.1065 (14)	−0.1863 (8)	0.139 (2)	0.056 (4)*
C11	0.0773 (14)	0.2150 (13)	0.118 (2)	0.081 (6)*
H11	0.1086	0.1680	0.1560	0.097*
C12	−0.1141 (14)	0.2799 (10)	0.151 (2)	0.072 (5)*
H12	−0.1194	0.2493	0.1914	0.086*
C13	−0.2619 (19)	−0.0005 (16)	0.138 (3)	0.103 (8)*
H13	−0.2884	−0.0255	0.1594	0.123*
C14	−0.1885 (16)	−0.3370 (10)	0.138 (2)	0.070 (5)*
H14	−0.1424	−0.3593	0.1674	0.085*
C15	0.0239 (19)	−0.4063 (13)	0.130 (3)	0.102 (8)*
H15	0.0250	−0.4117	0.1802	0.123*
C16	0.1563 (11)	−0.1246 (10)	0.1347 (17)	0.059 (4)*
H16	0.1623	−0.0654	0.1644	0.071*
C21	0.0642 (18)	0.1663 (17)	0.046 (2)	0.112 (8)*
H21A	0.0419	0.2095	0.0019	0.168*
H21B	0.0367	0.1113	0.0365	0.168*
H21C	0.1053	0.1462	0.0516	0.168*
C22	−0.1756 (16)	0.2628 (16)	0.073 (2)	0.101 (8)*
H22A	−0.1827	0.1951	0.0639	0.151*
H22B	−0.1712	0.2912	0.0318	0.151*
H22C	−0.2125	0.2911	0.0730	0.151*
C23	−0.307 (3)	0.026 (4)	0.066 (3)	0.28 (4)*
H23A	−0.3312	−0.0292	0.0354	0.427*
H23B	−0.2864	0.0570	0.0413	0.427*
H23C	−0.3378	0.0699	0.0679	0.427*
C24	−0.2219 (18)	−0.364 (2)	0.056 (2)	0.150 (13)*
H24A	−0.2685	−0.3516	0.0313	0.225*
H24B	−0.2148	−0.4307	0.0517	0.225*
H24C	−0.2044	−0.3268	0.0301	0.225*
C25	−0.039 (2)	−0.413 (3)	0.082 (3)	0.21 (2)*
H25A	−0.0600	−0.3529	0.0791	0.313*
H25B	−0.0571	−0.4619	0.0997	0.313*
H25C	−0.0482	−0.4296	0.0301	0.313*
C26	0.1284 (14)	−0.0993 (16)	0.0497 (19)	0.097 (7)*
H26A	0.1140	−0.1566	0.0183	0.146*
H26B	0.1620	−0.0685	0.0440	0.146*
H26C	0.0915	−0.0567	0.0324	0.146*
C31	0.119 (2)	0.2982 (19)	0.151 (3)	0.148 (13)*
H31A	0.1621	0.2790	0.1931	0.222*
H31B	0.0997	0.3416	0.1710	0.222*
H31C	0.1230	0.3295	0.1105	0.222*
C32	−0.1005 (16)	0.3840 (11)	0.170 (2)	0.082 (6)*
H32A	−0.0622	0.3910	0.2224	0.123*
H32B	−0.1380	0.4131	0.1686	0.123*
H32C	−0.0927	0.4148	0.1327	0.123*
C33	−0.227 (2)	0.070 (2)	0.189 (3)	0.164 (13)*
H33A	−0.1963	0.0434	0.2395	0.246*
H33B	−0.2570	0.1125	0.1934	0.246*
H33C	−0.2037	0.1050	0.1693	0.246*
C34	−0.227 (3)	−0.3804 (16)	0.171 (4)	0.108 (8)*
H34A	−0.2721	−0.3575	0.1415	0.163*
H34B	−0.2075	−0.3625	0.2255	0.163*
H34C	−0.2270	−0.4489	0.1669	0.163*
C35	0.072 (3)	−0.478 (3)	0.144 (5)	0.22 (2)*
H35A	0.1132	−0.4625	0.1901	0.331*
H35B	0.0770	−0.4814	0.0990	0.331*
H35C	0.0566	−0.5392	0.1508	0.331*
C36	0.2220 (13)	−0.1731 (13)	0.169 (2)	0.084 (6)*
H36A	0.2549	−0.1271	0.1761	0.126*
H36B	0.2192	−0.2226	0.1336	0.126*
H36C	0.2343	−0.2009	0.2190	0.126*
N1	0.0048 (12)	0.1203 (8)	0.1488 (18)	0.059 (4)*
N2	−0.0482 (11)	0.1375 (7)	0.1569 (16)	0.053 (3)*
N3	−0.1595 (11)	−0.0821 (8)	0.1527 (17)	0.063 (4)*
N4	−0.1428 (11)	−0.1746 (7)	0.1490 (17)	0.056 (3)*
N5	0.0226 (12)	−0.2265 (8)	0.1499 (19)	0.065 (4)*
N6	0.0615 (11)	−0.1499 (7)	0.1525 (17)	0.053 (3)*
N7	−0.0147 (12)	0.2744 (8)	0.1344 (18)	0.060 (4)*
N8	−0.2405 (12)	−0.1753 (8)	0.1376 (19)	0.067 (4)*
N9	0.1030 (12)	−0.2812 (7)	0.1315 (18)	0.060 (4)*
Au1	0.03410 (6)	−0.01583 (4)	0.15381 (9)	0.0579 (9)
Au2	−0.10249 (6)	0.02749 (4)	0.15802 (9)	0.0609 (9)
Au3	−0.05704 (6)	−0.20111 (4)	0.15495 (10)	0.0627 (8)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0547 (16)	0.0619 (4)	0.066 (3)	−0.0034 (4)	0.038 (2)	−0.0049 (5)
Au2	0.0632 (16)	0.0612 (4)	0.070 (3)	−0.0119 (4)	0.043 (2)	−0.0029 (5)
Au3	0.0639 (15)	0.0696 (4)	0.072 (2)	−0.0096 (4)	0.0472 (18)	−0.0022 (5)

Geometric parameters (Å, º) top

C1—N1	1.305 (13)	C23—H23C	0.9600
C1—N7	1.338 (14)	C24—H24A	0.9600
C1—C11	1.498 (16)	C24—H24B	0.9600
C2—N2	1.323 (13)	C24—H24C	0.9600
C2—N7	1.345 (13)	C25—H25A	0.9600
C2—C12	1.506 (16)	C25—H25B	0.9600
C3—N3	1.347 (16)	C25—H25C	0.9600
C3—N8	1.338 (15)	C26—H26A	0.9600
C3—C13	1.507 (18)	C26—H26B	0.9600
C4—N4	1.327 (16)	C26—H26C	0.9600
C4—N8	1.345 (15)	C31—H31A	0.9600
C4—C14	1.511 (15)	C31—H31B	0.9600
C5—N5	1.356 (14)	C31—H31C	0.9600
C5—N9	1.367 (15)	C32—H32A	0.9600
C5—C15	1.517 (17)	C32—H32B	0.9600
C6—N6	1.322 (13)	C32—H32C	0.9600
C6—N9	1.331 (13)	C33—H33A	0.9600
C6—C16	1.501 (15)	C33—H33B	0.9600
C11—C31	1.440 (19)	C33—H33C	0.9600
C11—C21	1.470 (19)	C34—H34A	0.9600
C11—H11	0.9800	C34—H34B	0.9600
C12—C22	1.49 (2)	C34—H34C	0.9600
C12—C32	1.496 (17)	C35—H35A	0.9600
C12—H12	0.9800	C35—H35B	0.9600
C13—C33	1.34 (2)	C35—H35C	0.9600
C13—C23	1.33 (2)	C36—H36A	0.9600
C13—H13	0.9800	C36—H36B	0.9600
C14—C24	1.45 (2)	C36—H36C	0.9600
C14—C34	1.497 (17)	N1—N2	1.368 (14)
C14—H14	0.9800	N1—Au1	2.007 (11)
C15—C25	1.29 (2)	N2—Au2	2.009 (11)
C15—C35	1.428 (19)	N3—N4	1.363 (13)
C15—H15	0.9800	N3—Au2	2.005 (13)
C16—C36	1.496 (18)	N4—Au3	2.004 (13)
C16—C26	1.50 (2)	N5—N6	1.394 (14)
C16—H16	0.9800	N5—Au3	1.972 (14)
C21—H21A	0.9600	N6—Au1	1.984 (10)
C21—H21B	0.9600	Au1—Au2ⁱ	3.258 (2)
C21—H21C	0.9600	Au1—Au2	3.3311 (10)
C22—H22A	0.9600	Au1—Au3	3.3742 (9)
C22—H22B	0.9600	Au2—Au1ⁱ	3.258 (2)
C22—H22C	0.9600	Au2—Au3	3.3771 (9)
C23—H23A	0.9600	Au3—Au3ⁱ	3.299 (3)
C23—H23B	0.9600

N1—C1—N7	111.7 (12)	H26B—C26—H26C	109.5
N1—C1—C11	124.1 (12)	C11—C31—H31A	109.5
N7—C1—C11	123.6 (13)	C11—C31—H31B	109.5
N2—C2—N7	111.3 (11)	H31A—C31—H31B	109.5
N2—C2—C12	122.9 (11)	C11—C31—H31C	109.5
N7—C2—C12	125.5 (12)	H31A—C31—H31C	109.5
N3—C3—N8	110.3 (13)	H31B—C31—H31C	109.5
N3—C3—C13	126.9 (16)	C12—C32—H32A	109.5
N8—C3—C13	122.3 (17)	C12—C32—H32B	109.5
N4—C4—N8	111.0 (12)	H32A—C32—H32B	109.5
N4—C4—C14	121.1 (14)	C12—C32—H32C	109.5
N8—C4—C14	127.8 (14)	H32A—C32—H32C	109.5
N5—C5—N9	111.2 (12)	H32B—C32—H32C	109.5
N5—C5—C15	124.3 (15)	C13—C33—H33A	109.5
N9—C5—C15	124.2 (15)	C13—C33—H33B	109.5
N6—C6—N9	113.4 (11)	H33A—C33—H33B	109.5
N6—C6—C16	122.0 (11)	C13—C33—H33C	109.5
N9—C6—C16	124.5 (12)	H33A—C33—H33C	109.5
C31—C11—C21	124 (2)	H33B—C33—H33C	109.5
C31—C11—C1	116 (2)	C14—C34—H34A	109.5
C21—C11—C1	115 (2)	C14—C34—H34B	109.5
C31—C11—H11	97.4	H34A—C34—H34B	109.5
C21—C11—H11	97.4	C14—C34—H34C	109.5
C1—C11—H11	97.4	H34A—C34—H34C	109.5
C22—C12—C32	113 (2)	H34B—C34—H34C	109.5
C22—C12—C2	108 (2)	C15—C35—H35A	109.5
C32—C12—C2	111.7 (16)	C15—C35—H35B	109.5
C22—C12—H12	108.0	H35A—C35—H35B	109.5
C32—C12—H12	108.0	C15—C35—H35C	109.5
C2—C12—H12	108.0	H35A—C35—H35C	109.5
C33—C13—C23	116 (3)	H35B—C35—H35C	109.5
C33—C13—C3	113 (3)	C16—C36—H36A	109.5
C23—C13—C3	117 (4)	C16—C36—H36B	109.5
C33—C13—H13	103.0	H36A—C36—H36B	109.5
C23—C13—H13	103.0	C16—C36—H36C	109.5
C3—C13—H13	103.0	H36A—C36—H36C	109.5
C24—C14—C34	107 (3)	H36B—C36—H36C	109.5
C24—C14—C4	106 (3)	C1—N1—N2	107.1 (11)
C34—C14—C4	109.8 (15)	C1—N1—Au1	134.6 (9)
C24—C14—H14	111.3	N2—N1—Au1	118.3 (8)
C34—C14—H14	111.3	C2—N2—N1	105.9 (10)
C4—C14—H14	111.3	C2—N2—Au2	133.3 (11)
C25—C15—C35	126 (4)	N1—N2—Au2	119.9 (8)
C25—C15—C5	114 (3)	C3—N3—N4	106.6 (12)
C35—C15—C5	113 (3)	C3—N3—Au2	132.0 (9)
C25—C15—H15	99.0	N4—N3—Au2	121.2 (9)
C35—C15—H15	99.0	C4—N4—N3	106.8 (12)
C5—C15—H15	99.0	C4—N4—Au3	134.1 (9)
C36—C16—C26	111.1 (19)	N3—N4—Au3	119.0 (10)
C36—C16—C6	112.1 (16)	C5—N5—N6	105.2 (12)
C26—C16—C6	108 (2)	C5—N5—Au3	135.4 (11)
C36—C16—H16	108.6	N6—N5—Au3	119.3 (8)
C26—C16—H16	108.6	C6—N6—N5	106.3 (10)
C6—C16—H16	108.6	C6—N6—Au1	131.8 (9)
C11—C21—H21A	109.5	N5—N6—Au1	120.7 (9)
C11—C21—H21B	109.5	C1—N7—C2	103.9 (11)
H21A—C21—H21B	109.5	C3—N8—C4	105.2 (13)
C11—C21—H21C	109.5	C6—N9—C5	103.7 (11)
H21A—C21—H21C	109.5	N6—Au1—N1	176.8 (11)
H21B—C21—H21C	109.5	N6—Au1—Au2ⁱ	102.7 (8)
C12—C22—H22A	109.5	N1—Au1—Au2ⁱ	80.4 (9)
C12—C22—H22B	109.5	N6—Au1—Au2	120.0 (3)
H22A—C22—H22B	109.5	N1—Au1—Au2	61.0 (3)
C12—C22—H22C	109.5	Au2ⁱ—Au1—Au2	81.14 (4)
H22A—C22—H22C	109.5	N6—Au1—Au3	59.5 (3)
H22B—C22—H22C	109.5	N1—Au1—Au3	121.4 (4)
C13—C23—H23A	109.5	Au2ⁱ—Au1—Au3	94.11 (4)
C13—C23—H23B	109.5	Au2—Au1—Au3	60.479 (19)
H23A—C23—H23B	109.5	N3—Au2—N2	176.9 (12)
C13—C23—H23C	109.5	N3—Au2—Au1ⁱ	80.6 (8)
H23A—C23—H23C	109.5	N2—Au2—Au1ⁱ	102.5 (8)
H23B—C23—H23C	109.5	N3—Au2—Au1	119.7 (3)
C14—C24—H24A	109.5	N2—Au2—Au1	60.3 (3)
C14—C24—H24B	109.5	Au1ⁱ—Au2—Au1	94.97 (4)
H24A—C24—H24B	109.5	N3—Au2—Au3	59.4 (3)
C14—C24—H24C	109.5	N2—Au2—Au3	120.7 (3)
H24A—C24—H24C	109.5	Au1ⁱ—Au2—Au3	82.70 (4)
H24B—C24—H24C	109.5	Au1—Au2—Au3	60.392 (19)
C15—C25—H25A	109.5	N5—Au3—N4	174.6 (12)
C15—C25—H25B	109.5	N5—Au3—Au3ⁱ	79.9 (10)
H25A—C25—H25B	109.5	N4—Au3—Au3ⁱ	105.5 (8)
C15—C25—H25C	109.5	N5—Au3—Au1	60.4 (3)
H25A—C25—H25C	109.5	N4—Au3—Au1	119.3 (3)
H25B—C25—H25C	109.5	Au3ⁱ—Au3—Au1	82.13 (4)
C16—C26—H26A	109.5	N5—Au3—Au2	119.5 (3)
C16—C26—H26B	109.5	N4—Au3—Au2	60.3 (3)
H26A—C26—H26B	109.5	Au3ⁱ—Au3—Au2	93.31 (4)
C16—C26—H26C	109.5	Au1—Au3—Au2	59.129 (18)
H26A—C26—H26C	109.5

Symmetry code: (i) −x, y, −z+1/2.

(1.25GPa_Au3triazole-FORM-II) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.542 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6889 Å
a = 23.5723 (13) Å	Cell parameters from 4239 reflections
b = 13.8758 (6) Å	θ = 2.9–25.7°
c = 19.647 (4) Å	µ = 14.33 mm⁻¹
β = 121.589 (6)°	T = 296 K
V = 5474.0 (12) Å³	Block, colourless
Z = 8	0.07 × 0.03 × 0.03 mm

Data collection top

Rigaku Saturn724+ (2x2 bin mode) diffractometer	1774 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.043
φ and ω scans	θ_max = 26.2°, θ_min = 2.9°
Absorption correction: multi-scan SADABS	h = −28→29
T_min = 0.786, T_max = 1.000	k = −17→16
9926 measured reflections	l = −21→20
2345 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.136	H-atom parameters constrained
S = 0.94	w = 1/[σ²(F_o²) + (0.0746P)² + 132.3985P] where P = (F_o² + 2F_c²)/3
2345 reflections	(Δ/σ)_max < 0.001
165 parameters	Δρ_max = 0.99 e Å⁻³
33 restraints	Δρ_min = −0.73 e Å⁻³

Special details top

Experimental. Data was collected in a Merril Bassett DAC and collected in one orientation due to time constraints. Opening angle of 40 degrees. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ..0.387 Note Low completeness due to shadowing of diffraction from the cell. PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .. 33 Report Not all atoms could be refined anisotropically across all data sets so to remain consistent through-out all datasets only Au was refined anisotropically. PLAT412_ALERT_2_B Short Intra XH3 .. XHn H25C .. H35C .. 1.71 Ang. PLAT413_ALERT_2_B Short Inter XH3 .. XHn H25C .. H32C .. 1.95 Ang. PLAT413_ALERT_2_B Short Inter XH3 .. XHn H31C .. H35C .. 1.91 Ang. Short inter-hydrogen distances are to be expected in a high-pressure study

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

	x	y	z	U_iso*/U_eq
C1	0.0225 (15)	0.2063 (10)	0.134 (2)	0.058 (5)*
C2	−0.0607 (15)	0.2350 (9)	0.146 (2)	0.057 (5)*
C3	−0.2174 (15)	−0.0858 (11)	0.150 (3)	0.072 (6)*
C4	−0.1896 (14)	−0.2300 (10)	0.146 (2)	0.062 (5)*
C5	0.0491 (16)	−0.3032 (10)	0.136 (3)	0.064 (5)*
C6	0.1067 (15)	−0.1840 (9)	0.138 (2)	0.050 (4)*
C11	0.0740 (16)	0.2184 (16)	0.112 (2)	0.082 (7)*
H11	0.1040	0.1702	0.1504	0.098*
C12	−0.1141 (16)	0.2829 (11)	0.153 (2)	0.067 (5)*
H12	−0.1180	0.2490	0.1942	0.080*
C13	−0.255 (2)	0.0017 (18)	0.147 (3)	0.112 (11)*
H13	−0.2756	−0.0254	0.1760	0.134*
C14	−0.1866 (19)	−0.3389 (11)	0.142 (3)	0.076 (6)*
H14	−0.1408	−0.3632	0.1696	0.091*
C15	0.018 (2)	−0.4016 (14)	0.124 (3)	0.099 (8)*
H15	−0.0201	−0.4052	0.0688	0.118*
C16	0.1554 (11)	−0.1216 (11)	0.1321 (18)	0.058 (5)*
H16	0.1616	−0.0618	0.1617	0.069*
C21	0.064 (2)	0.1638 (19)	0.041 (2)	0.109 (9)*
H21A	0.0598	0.2081	0.0015	0.163*
H21B	0.0243	0.1257	0.0200	0.163*
H21C	0.1016	0.1224	0.0574	0.163*
C22	−0.1765 (19)	0.268 (2)	0.075 (2)	0.111 (10)*
H22A	−0.1844	0.1998	0.0652	0.167*
H22B	−0.1725	0.2968	0.0336	0.167*
H22C	−0.2130	0.2965	0.0764	0.167*
C23	−0.311 (3)	0.015 (3)	0.078 (3)	0.22 (3)*
H23A	−0.3298	−0.0459	0.0542	0.335*
H23B	−0.3010	0.0508	0.0434	0.335*
H23C	−0.3418	0.0510	0.0858	0.335*
C24	−0.224 (2)	−0.366 (3)	0.057 (3)	0.177 (18)*
H24A	−0.2028	−0.3411	0.0308	0.266*
H24B	−0.2687	−0.3410	0.0322	0.266*
H24C	−0.2264	−0.4355	0.0527	0.266*
C25	0.000 (4)	−0.439 (3)	0.170 (4)	0.22 (2)*
H25A	−0.0332	−0.3996	0.1699	0.328*
H25B	0.0385	−0.4425	0.2239	0.328*
H25C	−0.0168	−0.5026	0.1521	0.328*
C26	0.1268 (14)	−0.0979 (15)	0.0451 (19)	0.077 (6)*
H26A	0.1134	−0.1564	0.0144	0.115*
H26B	0.1599	−0.0658	0.0389	0.115*
H26C	0.0888	−0.0566	0.0267	0.115*
C31	0.121 (2)	0.297 (2)	0.149 (3)	0.159 (16)*
H31A	0.1490	0.2996	0.1263	0.239*
H31B	0.1486	0.2855	0.2053	0.239*
H31C	0.0978	0.3563	0.1392	0.239*
C32	−0.0980 (19)	0.3856 (13)	0.178 (3)	0.085 (7)*
H32A	−0.0591	0.3890	0.2303	0.128*
H32B	−0.1348	0.4154	0.1774	0.128*
H32C	−0.0896	0.4187	0.1407	0.128*
C33	−0.222 (2)	0.072 (3)	0.198 (3)	0.141 (13)*
H33A	−0.1905	0.0453	0.2491	0.212*
H33B	−0.2522	0.1136	0.2023	0.212*
H33C	−0.1985	0.1081	0.1782	0.212*
C34	−0.227 (3)	−0.3818 (17)	0.173 (4)	0.102 (9)*
H34A	−0.2721	−0.3596	0.1413	0.154*
H34B	−0.2085	−0.3625	0.2275	0.154*
H34C	−0.2260	−0.4508	0.1700	0.154*
C35	0.063 (3)	−0.476 (3)	0.134 (5)	0.19 (2)*
H35A	0.1064	−0.4625	0.1800	0.280*
H35B	0.0671	−0.4786	0.0873	0.280*
H35C	0.0474	−0.5365	0.1404	0.280*
C36	0.2217 (14)	−0.1699 (15)	0.164 (2)	0.078 (6)*
H36A	0.2501	−0.1295	0.1552	0.117*
H36B	0.2156	−0.2306	0.1380	0.117*
H36C	0.2419	−0.1804	0.2208	0.117*
N1	0.0026 (13)	0.1224 (9)	0.145 (2)	0.060 (4)*
N2	−0.0496 (12)	0.1404 (8)	0.1555 (19)	0.055 (4)*
N3	−0.1595 (13)	−0.0806 (9)	0.152 (2)	0.063 (4)*
N4	−0.1447 (12)	−0.1742 (8)	0.1457 (18)	0.052 (4)*
N5	0.0232 (13)	−0.2255 (8)	0.149 (2)	0.059 (4)*
N6	0.0636 (13)	−0.1487 (8)	0.155 (2)	0.056 (4)*
N7	−0.0179 (13)	0.2777 (9)	0.130 (2)	0.059 (4)*
N8	−0.2415 (12)	−0.1759 (9)	0.136 (2)	0.064 (4)*
N9	0.1014 (13)	−0.2803 (9)	0.129 (2)	0.062 (4)*
Au1	0.03414 (7)	−0.01362 (5)	0.15272 (10)	0.0597 (10)
Au2	−0.10230 (7)	0.02894 (5)	0.15832 (11)	0.0634 (10)
Au3	−0.05678 (7)	−0.20043 (5)	0.15462 (11)	0.0643 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0560 (18)	0.0616 (4)	0.071 (3)	−0.0051 (4)	0.040 (2)	−0.0054 (5)
Au2	0.0693 (18)	0.0615 (4)	0.075 (3)	−0.0130 (5)	0.049 (2)	−0.0029 (5)
Au3	0.0656 (17)	0.0696 (4)	0.078 (3)	−0.0116 (5)	0.051 (2)	−0.0035 (6)

Geometric parameters (Å, º) top

C1—N1	1.312 (14)	C23—H23C	0.9600
C1—N7	1.349 (15)	C24—H24A	0.9600
C1—C11	1.498 (16)	C24—H24B	0.9600
C2—N2	1.333 (15)	C24—H24C	0.9600
C2—N7	1.340 (14)	C25—C35	2.03 (5)
C2—C12	1.492 (16)	C25—H25A	0.9600
C3—N8	1.340 (16)	C25—H25B	0.9600
C3—N3	1.347 (16)	C25—H25C	0.9600
C3—C13	1.495 (18)	C26—H26A	0.9600
C4—N4	1.317 (15)	C26—H26B	0.9600
C4—N8	1.353 (17)	C26—H26C	0.9600
C4—C14	1.518 (16)	C31—H31A	0.9600
C5—N5	1.330 (15)	C31—H31B	0.9600
C5—N9	1.346 (16)	C31—H31C	0.9600
C5—C15	1.509 (17)	C32—H32A	0.9600
C6—N6	1.320 (14)	C32—H32B	0.9600
C6—N9	1.345 (14)	C32—H32C	0.9600
C6—C16	1.488 (15)	C33—H33A	0.9600
C11—C31	1.45 (2)	C33—H33B	0.9600
C11—C21	1.483 (19)	C33—H33C	0.9600
C11—H11	0.9800	C34—H34A	0.9600
C12—C22	1.48 (2)	C34—H34B	0.9600
C12—C32	1.488 (18)	C34—H34C	0.9600
C12—H12	0.9800	C35—H35A	0.9600
C13—C23	1.32 (2)	C35—H35B	0.9600
C13—C33	1.32 (2)	C35—H35C	0.9600
C13—H13	0.9800	C36—H36A	0.9600
C14—C24	1.47 (2)	C36—H36B	0.9600
C14—C34	1.500 (17)	C36—H36C	0.9600
C14—H14	0.9800	N1—N2	1.378 (14)
C15—C25	1.298 (19)	N1—Au1	2.003 (13)
C15—C35	1.421 (19)	N2—Au2	2.003 (13)
C15—H15	0.9800	N3—N4	1.366 (13)
C16—C36	1.502 (18)	N3—Au2	1.990 (14)
C16—C26	1.51 (2)	N4—Au3	2.019 (15)
C16—H16	0.9800	N5—N6	1.393 (15)
C21—H21A	0.9600	N5—Au3	1.978 (14)
C21—H21B	0.9600	N6—Au1	1.991 (12)
C21—H21C	0.9600	Au1—Au2ⁱ	3.235 (2)
C22—H22A	0.9600	Au1—Au2	3.3281 (11)
C22—H22B	0.9600	Au1—Au3	3.3762 (10)
C22—H22C	0.9600	Au2—Au1ⁱ	3.235 (2)
C23—H23A	0.9600	Au2—Au3	3.3716 (10)
C23—H23B	0.9600	Au3—Au3ⁱ	3.271 (4)

N1—C1—N7	111.2 (13)	H26B—C26—H26C	109.5
N1—C1—C11	123.8 (14)	C11—C31—H31A	109.5
N7—C1—C11	123.9 (15)	C11—C31—H31B	109.5
N2—C2—N7	110.5 (12)	H31A—C31—H31B	109.5
N2—C2—C12	122.7 (13)	C11—C31—H31C	109.5
N7—C2—C12	126.8 (13)	H31A—C31—H31C	109.5
N8—C3—N3	111.7 (15)	H31B—C31—H31C	109.5
N8—C3—C13	125 (2)	C12—C32—H32A	109.5
N3—C3—C13	122.7 (18)	C12—C32—H32B	109.5
N4—C4—N8	109.8 (14)	H32A—C32—H32B	109.5
N4—C4—C14	121.2 (14)	C12—C32—H32C	109.5
N8—C4—C14	127.6 (18)	H32A—C32—H32C	109.5
N5—C5—N9	111.5 (13)	H32B—C32—H32C	109.5
N5—C5—C15	122.0 (15)	C13—C33—H33A	109.5
N9—C5—C15	126.3 (15)	C13—C33—H33B	109.5
N6—C6—N9	111.8 (12)	H33A—C33—H33B	109.5
N6—C6—C16	122.0 (12)	C13—C33—H33C	109.5
N9—C6—C16	126.2 (13)	H33A—C33—H33C	109.5
C31—C11—C21	124 (2)	H33B—C33—H33C	109.5
C31—C11—C1	118 (2)	C14—C34—H34A	109.5
C21—C11—C1	117 (2)	C14—C34—H34B	109.5
C31—C11—H11	93.9	H34A—C34—H34B	109.5
C21—C11—H11	93.9	C14—C34—H34C	109.5
C1—C11—H11	93.9	H34A—C34—H34C	109.5
C22—C12—C32	115 (3)	H34B—C34—H34C	109.5
C22—C12—C2	106 (3)	C15—C35—C25	39.5 (16)
C32—C12—C2	111.8 (18)	C15—C35—H35A	109.5
C22—C12—H12	108.2	C25—C35—H35A	102.6
C32—C12—H12	108.2	C15—C35—H35B	109.5
C2—C12—H12	108.2	C25—C35—H35B	142.7
C23—C13—C33	123 (4)	H35A—C35—H35B	109.5
C23—C13—C3	114 (4)	C15—C35—H35C	109.5
C33—C13—C3	118 (4)	C25—C35—H35C	76.0
C23—C13—H13	97.7	H35A—C35—H35C	109.5
C33—C13—H13	97.7	H35B—C35—H35C	109.5
C3—C13—H13	97.7	C16—C36—H36A	109.5
C24—C14—C34	103 (4)	C16—C36—H36B	109.5
C24—C14—C4	108 (3)	H36A—C36—H36B	109.5
C34—C14—C4	108.0 (16)	C16—C36—H36C	109.5
C24—C14—H14	112.5	H36A—C36—H36C	109.5
C34—C14—H14	112.5	H36B—C36—H36C	109.5
C4—C14—H14	112.5	C1—N1—N2	106.6 (12)
C25—C15—C35	96 (3)	C1—N1—Au1	134.5 (11)
C25—C15—C5	124 (4)	N2—N1—Au1	118.8 (9)
C35—C15—C5	112 (3)	C2—N2—N1	106.5 (11)
C25—C15—H15	107.9	C2—N2—Au2	133.2 (12)
C35—C15—H15	107.9	N1—N2—Au2	118.8 (9)
C5—C15—H15	107.9	C3—N3—N4	104.3 (13)
C6—C16—C36	112.4 (17)	C3—N3—Au2	133.2 (10)
C6—C16—C26	108 (2)	N4—N3—Au2	122.5 (10)
C36—C16—C26	109 (2)	C4—N4—N3	108.4 (12)
C6—C16—H16	109.2	C4—N4—Au3	133.5 (11)
C36—C16—H16	109.2	N3—N4—Au3	117.4 (11)
C26—C16—H16	109.2	C5—N5—N6	105.8 (12)
C11—C21—H21A	109.5	C5—N5—Au3	134.6 (12)
C11—C21—H21B	109.5	N6—N5—Au3	119.4 (9)
H21A—C21—H21B	109.5	C6—N6—N5	106.1 (12)
C11—C21—H21C	109.5	C6—N6—Au1	130.6 (10)
H21A—C21—H21C	109.5	N5—N6—Au1	120.2 (11)
H21B—C21—H21C	109.5	C2—N7—C1	104.9 (12)
C12—C22—H22A	109.5	C3—N8—C4	103.6 (15)
C12—C22—H22B	109.5	C6—N9—C5	104.4 (12)
H22A—C22—H22B	109.5	N6—Au1—N1	177.1 (12)
C12—C22—H22C	109.5	N6—Au1—Au2ⁱ	100.9 (9)
H22A—C22—H22C	109.5	N1—Au1—Au2ⁱ	82.0 (10)
H22B—C22—H22C	109.5	N6—Au1—Au2	119.9 (4)
C13—C23—H23A	109.5	N1—Au1—Au2	60.7 (4)
C13—C23—H23B	109.5	Au2ⁱ—Au1—Au2	80.64 (5)
H23A—C23—H23B	109.5	N6—Au1—Au3	59.6 (4)
C13—C23—H23C	109.5	N1—Au1—Au3	120.9 (4)
H23A—C23—H23C	109.5	Au2ⁱ—Au1—Au3	93.67 (4)
H23B—C23—H23C	109.5	Au2—Au1—Au3	60.38 (2)
C14—C24—H24A	109.5	N3—Au2—N2	175.4 (13)
C14—C24—H24B	109.5	N3—Au2—Au1ⁱ	81.2 (9)
H24A—C24—H24B	109.5	N2—Au2—Au1ⁱ	103.3 (9)
C14—C24—H24C	109.5	N3—Au2—Au1	119.7 (4)
H24A—C24—H24C	109.5	N2—Au2—Au1	60.8 (3)
H24B—C24—H24C	109.5	Au1ⁱ—Au2—Au1	95.62 (5)
C15—C25—C35	44.2 (18)	N3—Au2—Au3	59.3 (4)
C15—C25—H25A	109.5	N2—Au2—Au3	121.3 (3)
C35—C25—H25A	153.5	Au1ⁱ—Au2—Au3	83.11 (4)
C15—C25—H25B	109.5	Au1—Au2—Au3	60.52 (2)
C35—C25—H25B	86.6	N5—Au3—N4	173.0 (12)
H25A—C25—H25B	109.5	N5—Au3—Au3ⁱ	80.4 (10)
C15—C25—H25C	109.5	N4—Au3—Au3ⁱ	106.6 (9)
C35—C25—H25C	83.2	N5—Au3—Au2	119.4 (3)
H25A—C25—H25C	109.5	N4—Au3—Au2	60.5 (3)
H25B—C25—H25C	109.5	Au3ⁱ—Au3—Au2	93.09 (4)
C16—C26—H26A	109.5	N5—Au3—Au1	60.3 (3)
C16—C26—H26B	109.5	N4—Au3—Au1	119.3 (3)
H26A—C26—H26B	109.5	Au3ⁱ—Au3—Au1	82.50 (5)
C16—C26—H26C	109.5	Au2—Au3—Au1	59.10 (2)
H26A—C26—H26C	109.5

Symmetry code: (i) −x, y, −z+1/2.

(1.93GPa_Au3triazole-FORM-II) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.627 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6889 Å
a = 23.4383 (14) Å	Cell parameters from 4204 reflections
b = 13.7533 (6) Å	θ = 2.9–26.1°
c = 19.341 (4) Å	µ = 14.80 mm⁻¹
β = 121.812 (6)°	T = 296 K
V = 5298.1 (12) Å³	Block, colourless
Z = 8	0.07 × 0.03 × 0.03 mm

Data collection top

Rigaku Saturn724+ (2x2 bin mode) diffractometer	1866 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.039
φ and ω scans	θ_max = 27.0°, θ_min = 2.9°
Absorption correction: multi-scan SADABS	h = −28→29
T_min = 0.803, T_max = 1.000	k = −18→16
9760 measured reflections	l = −21→20
2385 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.052	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.154	H-atom parameters constrained
S = 1.04	w = 1/[σ²(F_o²) + (0.0726P)² + 173.3971P] where P = (F_o² + 2F_c²)/3
2385 reflections	(Δ/σ)_max < 0.001
165 parameters	Δρ_max = 0.90 e Å⁻³
27 restraints	Δρ_min = −1.15 e Å⁻³

Special details top

Experimental. Data was collected in a Merril Bassett DAC and collected in one orientation due to time constraints. Opening angle of 40 degrees. PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .. 33 Report Not all atoms could be refined anisotropically across all data sets so to remain consistent through-out all datasets only Au was refined anisotropically. PLAT412_ALERT_2_A Short Intra XH3 .. XHn H25C .. H35C .. 1.68 Ang. Short inter-hydrogen distances are to be expected in a high-pressure study

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

	x	y	z	U_iso*/U_eq
C1	0.018 (2)	0.2110 (15)	0.125 (3)	0.066 (6)*
C2	−0.0587 (19)	0.2398 (15)	0.148 (3)	0.065 (6)*
C3	−0.2165 (16)	−0.0850 (12)	0.151 (3)	0.062 (6)*
C4	−0.1905 (15)	−0.2299 (11)	0.142 (3)	0.062 (6)*
C5	0.0500 (18)	−0.3031 (12)	0.134 (3)	0.066 (6)*
C6	0.1083 (16)	−0.1830 (10)	0.136 (3)	0.049 (5)*
C11	0.071 (2)	0.2264 (18)	0.103 (3)	0.080 (7)*
H11	0.0441	0.2777	0.0619	0.096*
C12	−0.1138 (18)	0.2853 (13)	0.152 (3)	0.065 (6)*
H12	−0.1164	0.2518	0.1963	0.078*
C13	−0.252 (2)	0.0023 (19)	0.156 (4)	0.102 (11)*
H13	−0.2717	−0.0241	0.1868	0.122*
C14	−0.188 (2)	−0.3404 (12)	0.142 (3)	0.069 (6)*
H14	−0.1408	−0.3642	0.1697	0.083*
C15	0.017 (2)	−0.4017 (17)	0.118 (4)	0.114 (12)*
H15	−0.0189	−0.4059	0.0590	0.137*
C16	0.1561 (13)	−0.1187 (13)	0.127 (2)	0.060 (6)*
H16	0.1613	−0.0573	0.1576	0.072*
C21	0.066 (3)	0.157 (2)	0.043 (3)	0.113 (11)*
H21A	0.0659	0.1928	−0.0011	0.170*
H21B	0.0245	0.1196	0.0205	0.170*
H21C	0.1047	0.1131	0.0688	0.170*
C22	−0.179 (2)	0.274 (2)	0.076 (3)	0.109 (11)*
H22A	−0.1891	0.2042	0.0634	0.163*
H22B	−0.1782	0.3053	0.0311	0.163*
H22C	−0.2146	0.3034	0.0815	0.163*
C23	−0.306 (4)	0.022 (5)	0.085 (4)	0.31 (5)*
H23A	−0.3284	−0.0393	0.0578	0.461*
H23B	−0.2935	0.0570	0.0508	0.461*
H23C	−0.3368	0.0617	0.0927	0.461*
C24	−0.226 (2)	−0.367 (3)	0.056 (3)	0.143 (16)*
H24A	−0.2035	−0.3404	0.0293	0.215*
H24B	−0.2716	−0.3398	0.0297	0.215*
H24C	−0.2287	−0.4378	0.0504	0.215*
C25	−0.004 (4)	−0.439 (4)	0.161 (5)	0.19 (2)*
H25A	−0.0390	−0.3961	0.1583	0.292*
H25B	0.0328	−0.4448	0.2174	0.292*
H25C	−0.0236	−0.5029	0.1395	0.292*
C26	0.1271 (17)	−0.092 (2)	0.039 (2)	0.086 (8)*
H26A	0.1028	−0.1474	0.0047	0.129*
H26B	0.1635	−0.0730	0.0312	0.129*
H26C	0.0962	−0.0368	0.0254	0.129*
C31	0.126 (2)	0.293 (3)	0.156 (4)	0.156 (18)*
H31A	0.1509	0.3091	0.1291	0.234*
H31B	0.1568	0.2607	0.2079	0.234*
H31C	0.1083	0.3520	0.1651	0.234*
C32	−0.103 (2)	0.3908 (13)	0.172 (3)	0.077 (7)*
H32A	−0.0630	0.3994	0.2266	0.115*
H32B	−0.1422	0.4177	0.1710	0.115*
H32C	−0.0966	0.4246	0.1322	0.115*
C33	−0.217 (3)	0.077 (2)	0.202 (4)	0.119 (12)*
H33A	−0.1839	0.0545	0.2568	0.178*
H33B	−0.2482	0.1226	0.2051	0.178*
H33C	−0.1948	0.1103	0.1781	0.178*
C34	−0.224 (3)	−0.3850 (18)	0.180 (4)	0.084 (8)*
H34A	−0.2719	−0.3698	0.1466	0.126*
H34B	−0.2054	−0.3586	0.2349	0.126*
H34C	−0.2177	−0.4557	0.1831	0.126*
C35	0.064 (3)	−0.477 (3)	0.136 (5)	0.18 (2)*
H35A	0.1077	−0.4598	0.1838	0.268*
H35B	0.0699	−0.4866	0.0891	0.268*
H35C	0.0480	−0.5377	0.1460	0.268*
C36	0.2248 (15)	−0.1671 (17)	0.168 (3)	0.077 (7)*
H36A	0.2558	−0.1260	0.1614	0.116*
H36B	0.2208	−0.2307	0.1429	0.116*
H36C	0.2421	−0.1758	0.2261	0.116*
N1	0.0046 (16)	0.1282 (11)	0.146 (2)	0.056 (4)*
N2	−0.0473 (15)	0.1429 (11)	0.159 (2)	0.056 (4)*
N3	−0.1586 (14)	−0.0793 (10)	0.154 (2)	0.061 (5)*
N4	−0.1419 (13)	−0.1729 (9)	0.149 (2)	0.053 (4)*
N5	0.0264 (14)	−0.2242 (9)	0.152 (2)	0.050 (4)*
N6	0.0630 (14)	−0.1452 (9)	0.150 (2)	0.053 (4)*
N7	−0.0199 (15)	0.2843 (11)	0.125 (2)	0.056 (4)*
N8	−0.2401 (15)	−0.1763 (11)	0.138 (2)	0.070 (5)*
N9	0.1016 (15)	−0.2797 (10)	0.126 (2)	0.058 (5)*
Au1	0.03431 (8)	−0.01030 (5)	0.15084 (12)	0.0605 (10)
Au2	−0.10151 (8)	0.03117 (5)	0.15892 (12)	0.0656 (11)
Au3	−0.05614 (8)	−0.19930 (6)	0.15422 (12)	0.0639 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0579 (19)	0.0581 (5)	0.075 (3)	−0.0076 (5)	0.042 (2)	−0.0060 (6)
Au2	0.075 (2)	0.0600 (5)	0.080 (3)	−0.0143 (5)	0.054 (2)	−0.0023 (6)
Au3	0.0669 (18)	0.0677 (5)	0.079 (3)	−0.0135 (5)	0.053 (2)	−0.0051 (6)

Geometric parameters (Å, º) top

C1—N1	1.30 (3)	C23—H23C	0.9800
C1—N7	1.34 (3)	C24—H24A	0.9800
C1—C11	1.52 (3)	C24—H24B	0.9800
C2—N7	1.34 (2)	C24—H24C	0.9800
C2—N2	1.35 (3)	C25—C35	1.99 (6)
C2—C12	1.478 (18)	C25—H25A	0.9800
C3—N3	1.328 (17)	C25—H25B	0.9800
C3—N8	1.342 (17)	C25—H25C	0.9800
C3—C13	1.488 (18)	C26—H26A	0.9800
C4—N4	1.328 (17)	C26—H26B	0.9800
C4—N8	1.347 (17)	C26—H26C	0.9800
C4—C14	1.520 (17)	C31—H31A	0.9800
C5—N9	1.336 (16)	C31—H31B	0.9800
C5—N5	1.345 (16)	C31—H31C	0.9800
C5—C15	1.507 (18)	C32—H32A	0.9800
C6—N6	1.336 (15)	C32—H32B	0.9800
C6—N9	1.342 (15)	C32—H32C	0.9800
C6—C16	1.505 (16)	C33—H33A	0.9800
C11—C21	1.465 (19)	C33—H33B	0.9800
C11—C31	1.47 (2)	C33—H33C	0.9800
C11—H11	1.0000	C34—H34A	0.9800
C12—C22	1.48 (2)	C34—H34B	0.9800
C12—C32	1.489 (18)	C34—H34C	0.9800
C12—H12	1.0000	C35—H35A	0.9800
C13—C33	1.32 (2)	C35—H35B	0.9800
C13—C23	1.32 (2)	C35—H35C	0.9800
C13—H13	1.0000	C36—H36A	0.9800
C14—C24	1.47 (2)	C36—H36B	0.9800
C14—C34	1.502 (18)	C36—H36C	0.9800
C14—H14	1.0000	N1—N2	1.37 (2)
C15—C25	1.289 (19)	N1—Au1	2.014 (16)
C15—C35	1.418 (19)	N2—Au2	1.997 (16)
C15—H15	1.0000	N3—N4	1.364 (15)
C16—C26	1.50 (2)	N3—Au2	1.995 (16)
C16—C36	1.522 (19)	N4—Au3	1.994 (16)
C16—H16	1.0000	N5—N6	1.395 (15)
C21—H21A	0.9800	N5—Au3	1.990 (16)
C21—H21B	0.9800	N6—Au1	1.976 (13)
C21—H21C	0.9800	Au1—Au2ⁱ	3.199 (3)
C22—H22A	0.9800	Au1—Au2	3.3179 (12)
C22—H22B	0.9800	Au1—Au3	3.3767 (11)
C22—H22C	0.9800	Au2—Au1ⁱ	3.199 (3)
C23—H23A	0.9800	Au2—Au3	3.3599 (11)
C23—H23B	0.9800	Au3—Au3ⁱ	3.221 (4)

N1—C1—N7	112.9 (19)	H26B—C26—H26C	109.5
N1—C1—C11	125 (2)	C11—C31—H31A	109.5
N7—C1—C11	122 (2)	C11—C31—H31B	109.5
N7—C2—N2	112.9 (16)	H31A—C31—H31B	109.5
N7—C2—C12	126 (2)	C11—C31—H31C	109.5
N2—C2—C12	121.0 (17)	H31A—C31—H31C	109.5
N3—C3—N8	112.1 (16)	H31B—C31—H31C	109.5
N3—C3—C13	122 (2)	C12—C32—H32A	109.5
N8—C3—C13	125 (2)	C12—C32—H32B	109.5
N4—C4—N8	110.6 (15)	H32A—C32—H32B	109.5
N4—C4—C14	124.1 (17)	C12—C32—H32C	109.5
N8—C4—C14	125.2 (17)	H32A—C32—H32C	109.5
N9—C5—N5	110.9 (15)	H32B—C32—H32C	109.5
N9—C5—C15	125.8 (18)	C13—C33—H33A	109.5
N5—C5—C15	123.1 (18)	C13—C33—H33B	109.5
N6—C6—N9	111.8 (13)	H33A—C33—H33B	109.5
N6—C6—C16	121.0 (13)	C13—C33—H33C	109.5
N9—C6—C16	127.1 (14)	H33A—C33—H33C	109.5
C21—C11—C31	128 (3)	H33B—C33—H33C	109.5
C21—C11—C1	114 (3)	C14—C34—H34A	109.5
C31—C11—C1	117 (3)	C14—C34—H34B	109.5
C21—C11—H11	93.8	H34A—C34—H34B	109.5
C31—C11—H11	93.8	C14—C34—H34C	109.5
C1—C11—H11	93.8	H34A—C34—H34C	109.5
C2—C12—C22	112 (3)	H34B—C34—H34C	109.5
C2—C12—C32	113 (2)	C15—C35—C25	40.3 (18)
C22—C12—C32	108 (3)	C15—C35—H35A	109.5
C2—C12—H12	107.7	C25—C35—H35A	105.6
C22—C12—H12	107.7	C15—C35—H35B	109.5
C32—C12—H12	107.7	C25—C35—H35B	140.8
C33—C13—C23	117 (4)	H35A—C35—H35B	109.5
C33—C13—C3	121 (3)	C15—C35—H35C	109.5
C23—C13—C3	111 (5)	C25—C35—H35C	73.7
C33—C13—H13	101.2	H35A—C35—H35C	109.5
C23—C13—H13	101.2	H35B—C35—H35C	109.5
C3—C13—H13	101.2	C16—C36—H36A	109.5
C24—C14—C34	107 (4)	C16—C36—H36B	109.5
C24—C14—C4	104 (3)	H36A—C36—H36B	109.5
C34—C14—C4	112.4 (18)	C16—C36—H36C	109.5
C24—C14—H14	111.0	H36A—C36—H36C	109.5
C34—C14—H14	111.0	H36B—C36—H36C	109.5
C4—C14—H14	111.0	C1—N1—N2	107.8 (17)
C25—C15—C35	94 (4)	C1—N1—Au1	134.9 (14)
C25—C15—C5	124 (4)	N2—N1—Au1	116.9 (11)
C35—C15—C5	111 (3)	C2—N2—N1	103.8 (14)
C25—C15—H15	108.7	C2—N2—Au2	133.2 (16)
C35—C15—H15	108.7	N1—N2—Au2	120.7 (11)
C5—C15—H15	108.7	C3—N3—N4	105.4 (15)
C26—C16—C6	111 (3)	C3—N3—Au2	133.8 (11)
C26—C16—C36	115 (2)	N4—N3—Au2	120.8 (11)
C6—C16—C36	109 (2)	C4—N4—N3	107.6 (14)
C26—C16—H16	107.3	C4—N4—Au3	133.2 (11)
C6—C16—H16	107.3	N3—N4—Au3	119.2 (12)
C36—C16—H16	107.3	C5—N5—N6	106.3 (13)
C11—C21—H21A	109.5	C5—N5—Au3	133.1 (14)
C11—C21—H21B	109.5	N6—N5—Au3	118.9 (10)
H21A—C21—H21B	109.5	C6—N6—N5	105.5 (12)
C11—C21—H21C	109.5	C6—N6—Au1	132.7 (10)
H21A—C21—H21C	109.5	N5—N6—Au1	121.0 (11)
H21B—C21—H21C	109.5	C2—N7—C1	102.5 (16)
C12—C22—H22A	109.5	C3—N8—C4	104.0 (17)
C12—C22—H22B	109.5	C5—N9—C6	105.4 (14)
H22A—C22—H22B	109.5	N6—Au1—N1	177.3 (12)
C12—C22—H22C	109.5	N6—Au1—Au2ⁱ	102.3 (11)
H22A—C22—H22C	109.5	N1—Au1—Au2ⁱ	80.2 (11)
H22B—C22—H22C	109.5	N6—Au1—Au2	120.0 (4)
C13—C23—H23A	109.5	N1—Au1—Au2	61.3 (5)
C13—C23—H23B	109.5	Au2ⁱ—Au1—Au2	79.52 (6)
H23A—C23—H23B	109.5	N6—Au1—Au3	59.8 (4)
C13—C23—H23C	109.5	N1—Au1—Au3	121.5 (5)
H23A—C23—H23C	109.5	Au2ⁱ—Au1—Au3	92.78 (5)
H23B—C23—H23C	109.5	Au2—Au1—Au3	60.24 (2)
C14—C24—H24A	109.5	N3—Au2—N2	177.5 (15)
C14—C24—H24B	109.5	N3—Au2—Au1ⁱ	80.2 (10)
H24A—C24—H24B	109.5	N2—Au2—Au1ⁱ	102.3 (11)
C14—C24—H24C	109.5	N3—Au2—Au1	120.3 (4)
H24A—C24—H24C	109.5	N2—Au2—Au1	60.3 (5)
H24B—C24—H24C	109.5	Au1ⁱ—Au2—Au1	96.93 (6)
C15—C25—C35	45 (2)	N3—Au2—Au3	59.6 (4)
C15—C25—H25A	109.5	N2—Au2—Au3	121.0 (5)
C35—C25—H25A	154.8	Au1ⁱ—Au2—Au3	83.80 (5)
C15—C25—H25B	109.5	Au1—Au2—Au3	60.75 (2)
C35—C25—H25B	83.8	N5—Au3—N4	176.4 (13)
H25A—C25—H25B	109.5	N5—Au3—Au3ⁱ	79.2 (10)
C15—C25—H25C	109.5	N4—Au3—Au3ⁱ	104.3 (10)
C35—C25—H25C	84.6	N5—Au3—Au2	119.2 (4)
H25A—C25—H25C	109.5	N4—Au3—Au2	60.3 (4)
H25B—C25—H25C	109.5	Au3ⁱ—Au3—Au2	92.71 (5)
C16—C26—H26A	109.5	N5—Au3—Au1	60.2 (3)
C16—C26—H26B	109.5	N4—Au3—Au1	119.1 (4)
H26A—C26—H26B	109.5	Au3ⁱ—Au3—Au1	83.20 (5)
C16—C26—H26C	109.5	Au2—Au3—Au1	59.01 (2)
H26A—C26—H26C	109.5

Symmetry code: (i) −x, y, −z+1/2.

(2.26GPa_Au3triazole-FORM-II) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.648 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6889 Å
a = 23.4449 (14) Å	Cell parameters from 3994 reflections
b = 13.6963 (7) Å	θ = 2.9–26.5°
c = 19.285 (2) Å	µ = 14.92 mm⁻¹
β = 121.92 (1)°	T = 296 K
V = 5256.2 (8) Å³	Block, colourless
Z = 8	0.07 × 0.03 × 0.03 mm

Data collection top

Rigaku Saturn724+ (2x2 bin mode) diffractometer	1783 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.043
φ and ω scans	θ_max = 29.1°, θ_min = 2.9°
Absorption correction: multi-scan SADABS	h = −31→28
T_min = 0.774, T_max = 1.000	k = −16→18
9831 measured reflections	l = −21→22
2496 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.067	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.230	H-atom parameters constrained
S = 1.10	w = 1/[σ²(F_o²) + (0.1022P)² + 367.192P] where P = (F_o² + 2F_c²)/3
2496 reflections	(Δ/σ)_max = 0.001
163 parameters	Δρ_max = 1.20 e Å⁻³
27 restraints	Δρ_min = −1.74 e Å⁻³

Special details top

Experimental. Data was collected in a Merril Bassett DAC and collected in one orientation due to time constraints. Opening angle of 40 degrees. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ..0.321 Note Low completeness due to shadowing of diffraction from the cell. PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .. 33 Report Not all atoms could be refined anisotropically across all data sets so to remain consistent through-out all datasets only Au was refined anisotropically. PLAT412_ALERT_2_B Short Intra XH3 .. XHn H25C .. H35C .. 1.75 Ang. Short inter-hydrogen distances are to be expected in a high-pressure study

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

	x	y	z	U_iso*/U_eq
C1	0.022 (3)	0.212 (2)	0.129 (5)	0.072 (10)*
C2	−0.056 (2)	0.242 (2)	0.152 (4)	0.060 (8)*
C3	−0.214 (2)	−0.0844 (16)	0.155 (4)	0.057 (8)*
C4	−0.185 (2)	−0.2281 (15)	0.152 (4)	0.064 (9)*
C5	0.046 (2)	−0.3017 (19)	0.125 (4)	0.078 (11)*
C6	0.117 (2)	−0.1833 (14)	0.150 (3)	0.047 (7)*
C11	0.067 (3)	0.228 (3)	0.098 (5)	0.099 (14)*
H11	0.0403	0.2729	0.0522	0.119*
C12	−0.112 (2)	0.2838 (18)	0.157 (4)	0.068 (9)*
H12	−0.1130	0.2514	0.2019	0.081*
C13	−0.255 (3)	−0.003 (3)	0.158 (6)	0.116 (19)*
H13	−0.2812	−0.0248	0.1820	0.140*
C14	−0.185 (3)	−0.3368 (16)	0.143 (4)	0.063 (8)*
H14	−0.1394	−0.3632	0.1721	0.076*
C15	0.015 (3)	−0.400 (2)	0.118 (4)	0.084 (12)*
H15	−0.0239	−0.4064	0.0627	0.101*
C16	0.1596 (17)	−0.119 (2)	0.134 (3)	0.064 (9)*
H16	0.1667	−0.0579	0.1649	0.076*
C21	0.078 (5)	0.147 (4)	0.056 (6)	0.14 (2)*
H21A	0.0373	0.1108	0.0239	0.214*
H21B	0.1127	0.1051	0.0955	0.214*
H21C	0.0917	0.1734	0.0205	0.214*
C22	−0.178 (3)	0.270 (4)	0.080 (4)	0.113 (17)*
H22A	−0.1868	0.2019	0.0688	0.170*
H22B	−0.1772	0.3015	0.0360	0.170*
H22C	−0.2126	0.2991	0.0859	0.170*
C23	−0.295 (5)	0.019 (6)	0.080 (6)	0.19 (4)*
H23A	−0.3196	−0.0379	0.0505	0.291*
H23B	−0.2690	0.0431	0.0590	0.291*
H23C	−0.3266	0.0688	0.0744	0.291*
C24	−0.224 (3)	−0.368 (4)	0.057 (4)	0.14 (2)*
H24A	−0.2026	−0.3428	0.0294	0.206*
H24B	−0.2687	−0.3432	0.0312	0.206*
H24C	−0.2247	−0.4379	0.0543	0.206*
C25	0.000 (5)	−0.438 (4)	0.168 (6)	0.16 (2)*
H25A	−0.0346	−0.3996	0.1674	0.233*
H25B	0.0393	−0.4379	0.2226	0.233*
H25C	−0.0152	−0.5034	0.1518	0.233*
C26	0.133 (2)	−0.091 (2)	0.047 (3)	0.060 (8)*
H26A	0.1065	−0.1443	0.0120	0.089*
H26B	0.1692	−0.0773	0.0396	0.089*
H26C	0.1046	−0.0344	0.0333	0.089*
C31	0.124 (4)	0.289 (5)	0.154 (5)	0.18 (3)*
H31A	0.1112	0.3334	0.1821	0.270*
H31B	0.1392	0.3263	0.1243	0.270*
H31C	0.1606	0.2489	0.1938	0.270*
C32	−0.102 (3)	0.3916 (17)	0.174 (4)	0.060 (8)*
H32A	−0.0630	0.4025	0.2276	0.090*
H32B	−0.1409	0.4180	0.1726	0.090*
H32C	−0.0966	0.4232	0.1340	0.090*
C33	−0.222 (4)	0.078 (3)	0.194 (5)	0.113 (16)*
H33A	−0.1872	0.0645	0.2494	0.170*
H33B	−0.2525	0.1256	0.1936	0.170*
H33C	−0.2025	0.1036	0.1648	0.170*
C34	−0.228 (4)	−0.387 (2)	0.168 (6)	0.079 (11)*
H34A	−0.2740	−0.3651	0.1333	0.119*
H34B	−0.2126	−0.3714	0.2235	0.119*
H34C	−0.2262	−0.4561	0.1620	0.119*
C35	0.064 (5)	−0.471 (5)	0.129 (9)	0.23 (5)*
H35A	0.1066	−0.4550	0.1756	0.340*
H35B	0.0667	−0.4727	0.0810	0.340*
H35C	0.0498	−0.5343	0.1364	0.340*
C36	0.227 (2)	−0.170 (2)	0.173 (3)	0.068 (9)*
H36A	0.2553	−0.1367	0.1585	0.101*
H36B	0.2202	−0.2362	0.1531	0.101*
H36C	0.2481	−0.1707	0.2311	0.101*
N1	0.006 (2)	0.1287 (15)	0.148 (3)	0.050 (6)*
N2	−0.050 (2)	0.1452 (16)	0.154 (3)	0.055 (6)*
N3	−0.156 (2)	−0.0821 (16)	0.158 (3)	0.071 (8)*
N4	−0.143 (2)	−0.1742 (14)	0.145 (3)	0.061 (7)*
N5	0.027 (2)	−0.2260 (15)	0.151 (3)	0.062 (7)*
N6	0.0647 (18)	−0.1464 (13)	0.152 (3)	0.050 (6)*
N7	−0.022 (2)	0.2857 (16)	0.123 (3)	0.053 (6)*
N8	−0.237 (2)	−0.1767 (16)	0.144 (3)	0.071 (8)*
N9	0.106 (2)	−0.2797 (16)	0.134 (4)	0.076 (9)*
Au1	0.03441 (11)	−0.00966 (8)	0.15038 (17)	0.0743 (14)
Au2	−0.10127 (12)	0.03157 (9)	0.15883 (18)	0.0774 (15)
Au3	−0.05617 (11)	−0.19913 (8)	0.15372 (17)	0.0680 (13)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.079 (3)	0.0556 (7)	0.116 (4)	−0.0074 (7)	0.070 (3)	−0.0060 (9)
Au2	0.092 (3)	0.0585 (7)	0.114 (4)	−0.0137 (8)	0.077 (3)	−0.0014 (9)
Au3	0.073 (2)	0.0659 (7)	0.090 (4)	−0.0132 (8)	0.061 (3)	−0.0055 (9)

Geometric parameters (Å, º) top

C1—N1	1.31 (4)	C23—H23C	0.9600
C1—N7	1.40 (4)	C24—H24A	0.9600
C1—C11	1.48 (5)	C24—H24B	0.9600
C2—N2	1.33 (4)	C24—H24C	0.9600
C2—N7	1.33 (4)	C25—C35	2.05 (8)
C2—C12	1.480 (19)	C25—H25A	0.9600
C3—N3	1.332 (19)	C25—H25B	0.9600
C3—N8	1.339 (18)	C25—H25C	0.9600
C3—C13	1.49 (2)	C26—H26A	0.9600
C4—N4	1.303 (18)	C26—H26B	0.9600
C4—N8	1.325 (19)	C26—H26C	0.9600
C4—C14	1.500 (19)	C31—H31A	0.9600
C5—N5	1.328 (18)	C31—H31B	0.9600
C5—N9	1.348 (19)	C31—H31C	0.9600
C5—C15	1.501 (19)	C32—H32A	0.9600
C6—N6	1.343 (18)	C32—H32B	0.9600
C6—N9	1.347 (18)	C32—H32C	0.9600
C6—C16	1.482 (18)	C33—H33A	0.9600
C11—C21	1.47 (2)	C33—H33B	0.9600
C11—C31	1.48 (2)	C33—H33C	0.9600
C11—H11	0.9800	C34—H34A	0.9600
C12—C22	1.49 (2)	C34—H34B	0.9600
C12—C32	1.504 (19)	C34—H34C	0.9600
C12—H12	0.9800	C35—H35A	0.9600
C13—C33	1.32 (2)	C35—H35B	0.9600
C13—C23	1.32 (2)	C35—H35C	0.9600
C13—H13	0.9800	C36—H36A	0.9600
C14—C24	1.47 (2)	C36—H36B	0.9600
C14—C34	1.492 (19)	C36—H36C	0.9600
C14—H14	0.9800	N1—N2	1.39 (3)
C15—C25	1.30 (2)	N1—Au1	2.00 (2)
C15—C35	1.43 (2)	N2—Au2	2.01 (2)
C15—H15	0.9800	N3—N4	1.356 (18)
C16—C26	1.50 (2)	N3—Au2	2.02 (2)
C16—C36	1.52 (2)	N4—Au3	1.98 (3)
C16—H16	0.9800	N5—N6	1.392 (18)
C21—H21A	0.9600	N5—Au3	2.02 (2)
C21—H21B	0.9600	N6—Au1	1.999 (19)
C21—H21C	0.9600	Au1—Au2ⁱ	3.196 (4)
C22—H22A	0.9600	Au1—Au2	3.3185 (18)
C22—H22B	0.9600	Au1—Au3	3.3753 (16)
C22—H22C	0.9600	Au2—Au1ⁱ	3.196 (4)
C23—H23A	0.9600	Au2—Au3	3.3499 (17)
C23—H23B	0.9600	Au3—Au3ⁱ	3.222 (6)

N1—C1—N7	111 (3)	H26B—C26—H26C	109.5
N1—C1—C11	127 (3)	C11—C31—H31A	109.5
N7—C1—C11	121 (4)	C11—C31—H31B	109.5
N2—C2—N7	112 (2)	H31A—C31—H31B	109.5
N2—C2—C12	119 (2)	C11—C31—H31C	109.5
N7—C2—C12	127 (3)	H31A—C31—H31C	109.5
N3—C3—N8	109 (2)	H31B—C31—H31C	109.5
N3—C3—C13	130 (3)	C12—C32—H32A	109.5
N8—C3—C13	121 (3)	C12—C32—H32B	109.5
N4—C4—N8	112 (2)	H32A—C32—H32B	109.5
N4—C4—C14	120 (2)	C12—C32—H32C	109.5
N8—C4—C14	125 (3)	H32A—C32—H32C	109.5
N5—C5—N9	108 (3)	H32B—C32—H32C	109.5
N5—C5—C15	119 (2)	C13—C33—H33A	109.5
N9—C5—C15	129 (3)	C13—C33—H33B	109.5
N6—C6—N9	108 (2)	H33A—C33—H33B	109.5
N6—C6—C16	120 (2)	C13—C33—H33C	109.5
N9—C6—C16	127 (2)	H33A—C33—H33C	109.5
C21—C11—C31	119 (6)	H33B—C33—H33C	109.5
C21—C11—C1	119 (4)	C14—C34—H34A	109.5
C31—C11—C1	110 (5)	C14—C34—H34B	109.5
C21—C11—H11	101.5	H34A—C34—H34B	109.5
C31—C11—H11	101.5	C14—C34—H34C	109.5
C1—C11—H11	101.5	H34A—C34—H34C	109.5
C2—C12—C22	112 (4)	H34B—C34—H34C	109.5
C2—C12—C32	111 (3)	C15—C35—C25	39 (2)
C22—C12—C32	107 (4)	C15—C35—H35A	109.5
C2—C12—H12	108.8	C25—C35—H35A	101.8
C22—C12—H12	108.8	C15—C35—H35B	109.5
C32—C12—H12	108.8	C25—C35—H35B	142.9
C33—C13—C23	106 (7)	H35A—C35—H35B	109.5
C33—C13—C3	116 (4)	C15—C35—H35C	109.5
C23—C13—C3	102 (6)	C25—C35—H35C	77.0
C33—C13—H13	111.0	H35A—C35—H35C	109.5
C23—C13—H13	111.0	H35B—C35—H35C	109.5
C3—C13—H13	111.0	C16—C36—H36A	109.5
C24—C14—C34	96 (5)	C16—C36—H36B	109.5
C24—C14—C4	113 (5)	H36A—C36—H36B	109.5
C34—C14—C4	112 (2)	C16—C36—H36C	109.5
C24—C14—H14	111.7	H36A—C36—H36C	109.5
C34—C14—H14	111.7	H36B—C36—H36C	109.5
C4—C14—H14	111.7	C1—N1—N2	107 (3)
C25—C15—C35	97 (5)	C1—N1—Au1	134 (2)
C25—C15—C5	127 (5)	N2—N1—Au1	117.7 (16)
C35—C15—C5	107 (5)	C2—N2—N1	105 (2)
C25—C15—H15	107.9	C2—N2—Au2	135 (2)
C35—C15—H15	107.9	N1—N2—Au2	119.8 (16)
C5—C15—H15	107.9	C3—N3—N4	107 (2)
C6—C16—C26	117 (3)	C3—N3—Au2	130.9 (17)
C6—C16—C36	105 (2)	N4—N3—Au2	120.6 (16)
C26—C16—C36	112 (3)	C4—N4—N3	104 (2)
C6—C16—H16	107.5	C4—N4—Au3	134 (2)
C26—C16—H16	107.5	N3—N4—Au3	118.1 (19)
C36—C16—H16	107.5	C5—N5—N6	106 (2)
C11—C21—H21A	109.5	C5—N5—Au3	133 (2)
C11—C21—H21B	109.5	N6—N5—Au3	117.9 (15)
H21A—C21—H21B	109.5	C6—N6—N5	106.3 (18)
C11—C21—H21C	109.5	C6—N6—Au1	132.5 (14)
H21A—C21—H21C	109.5	N5—N6—Au1	121.1 (16)
H21B—C21—H21C	109.5	C2—N7—C1	103 (3)
C12—C22—H22A	109.5	C4—N8—C3	103 (2)
C12—C22—H22B	109.5	C6—N9—C5	108 (2)
H22A—C22—H22B	109.5	N1—Au1—N6	178.0 (8)
C12—C22—H22C	109.5	N1—Au1—Au2ⁱ	79.2 (14)
H22A—C22—H22C	109.5	N6—Au1—Au2ⁱ	101.3 (14)
H22B—C22—H22C	109.5	N1—Au1—Au2	61.8 (7)
C13—C23—H23A	109.5	N6—Au1—Au2	120.2 (5)
C13—C23—H23B	109.5	Au2ⁱ—Au1—Au2	79.21 (8)
H23A—C23—H23B	109.5	N1—Au1—Au3	121.8 (7)
C13—C23—H23C	109.5	N6—Au1—Au3	60.1 (5)
H23A—C23—H23C	109.5	Au2ⁱ—Au1—Au3	92.55 (7)
H23B—C23—H23C	109.5	Au2—Au1—Au3	60.05 (4)
C14—C24—H24A	109.5	N2—Au2—N3	177 (2)
C14—C24—H24B	109.5	N2—Au2—Au1ⁱ	104.7 (15)
H24A—C24—H24B	109.5	N3—Au2—Au1ⁱ	78.2 (16)
C14—C24—H24C	109.5	N2—Au2—Au1	60.7 (7)
H24A—C24—H24C	109.5	N3—Au2—Au1	119.7 (6)
H24B—C24—H24C	109.5	Au1ⁱ—Au2—Au1	97.30 (8)
C15—C25—C35	44 (3)	N2—Au2—Au3	121.5 (7)
C15—C25—H25A	109.5	N3—Au2—Au3	58.9 (6)
C35—C25—H25A	153.0	Au1ⁱ—Au2—Au3	84.08 (7)
C15—C25—H25B	109.5	Au1—Au2—Au3	60.82 (4)
C35—C25—H25B	86.8	N4—Au3—N5	174 (2)
H25A—C25—H25B	109.5	N4—Au3—Au3ⁱ	106.1 (15)
C15—C25—H25C	109.5	N5—Au3—Au3ⁱ	79.6 (15)
C35—C25—H25C	83.6	N4—Au3—Au2	61.0 (6)
H25A—C25—H25C	109.5	N5—Au3—Au2	119.8 (5)
H25B—C25—H25C	109.5	Au3ⁱ—Au3—Au2	92.55 (7)
C16—C26—H26A	109.5	N4—Au3—Au1	119.7 (6)
C16—C26—H26B	109.5	N5—Au3—Au1	60.7 (5)
H26A—C26—H26B	109.5	Au3ⁱ—Au3—Au1	83.27 (8)
C16—C26—H26C	109.5	Au2—Au3—Au1	59.13 (3)
H26A—C26—H26C	109.5

Symmetry code: (i) −x, y, −z+1/2.

(2.51GPa_Au3triazole-FORM-II) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.697 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6889 Å
a = 23.3640 (12) Å	Cell parameters from 3891 reflections
b = 13.6258 (7) Å	θ = 2.9–26.8°
c = 19.112 (2) Å	µ = 15.21 mm⁻¹
β = 122.080 (9)°	T = 296 K
V = 5155.4 (7) Å³	Block, colourless
Z = 8	0.07 × 0.03 × 0.03 mm

Data collection top

Rigaku Saturn724+ (2x2 bin mode) diffractometer	1671 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.043
φ and ω scans	θ_max = 25.5°, θ_min = 2.9°
Absorption correction: multi-scan SADABS	h = −29→27
T_min = 0.763, T_max = 1.000	k = −16→16
8906 measured reflections	l = −21→21
2136 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.054	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.141	H-atom parameters constrained
S = 1.07	w = 1/[σ²(F_o²) + (0.032P)² + 368.9741P] where P = (F_o² + 2F_c²)/3
2136 reflections	(Δ/σ)_max < 0.001
163 parameters	Δρ_max = 1.00 e Å⁻³
27 restraints	Δρ_min = −1.17 e Å⁻³

Special details top

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

	x	y	z	U_iso*/U_eq
C1	0.013 (2)	0.2140 (17)	0.114 (3)	0.055 (7)*
C2	−0.060 (2)	0.2407 (19)	0.148 (4)	0.072 (8)*
C3	−0.2151 (17)	−0.0834 (14)	0.154 (3)	0.060 (7)*
C4	−0.1892 (16)	−0.2307 (12)	0.144 (3)	0.050 (6)*
C5	0.053 (2)	−0.3037 (14)	0.136 (4)	0.072 (8)*
C6	0.1137 (17)	−0.1828 (12)	0.142 (3)	0.048 (6)*
C11	0.065 (2)	0.229 (2)	0.094 (3)	0.080 (9)*
H11	0.0414	0.2765	0.0492	0.096*
C12	−0.111 (2)	0.2867 (15)	0.159 (3)	0.065 (8)*
H12	−0.1126	0.2557	0.2043	0.078*
C13	−0.256 (2)	0.000 (2)	0.154 (4)	0.088 (11)*
H13	−0.2804	−0.0211	0.1800	0.106*
C14	−0.189 (2)	−0.3407 (13)	0.138 (3)	0.065 (7)*
H14	−0.1424	−0.3646	0.1661	0.078*
C15	0.026 (2)	−0.4050 (18)	0.129 (4)	0.091 (11)*
H15	0.0414	−0.4187	0.1870	0.109*
C16	0.1619 (13)	−0.1183 (15)	0.136 (2)	0.053 (6)*
H16	0.1677	−0.0583	0.1669	0.064*
C21	0.077 (3)	0.150 (2)	0.051 (4)	0.112 (13)*
H21A	0.0365	0.1111	0.0198	0.169*
H21B	0.1130	0.1088	0.0908	0.169*
H21C	0.0887	0.1780	0.0145	0.169*
C22	−0.177 (3)	0.276 (3)	0.079 (3)	0.118 (14)*
H22A	−0.1865	0.2075	0.0663	0.177*
H22B	−0.1740	0.3076	0.0361	0.177*
H22C	−0.2120	0.3056	0.0834	0.177*
C23	−0.300 (4)	0.030 (7)	0.078 (4)	0.33 (7)*
H23A	−0.3266	−0.0251	0.0454	0.502*
H23B	−0.2771	0.0584	0.0540	0.502*
H23C	−0.3298	0.0781	0.0795	0.502*
C24	−0.224 (2)	−0.367 (3)	0.050 (3)	0.131 (16)*
H24A	−0.2007	−0.3394	0.0261	0.197*
H24B	−0.2695	−0.3416	0.0221	0.197*
H24C	−0.2257	−0.4371	0.0446	0.197*
C25	−0.039 (2)	−0.415 (3)	0.095 (4)	0.142 (18)*
H25A	−0.0593	−0.3528	0.0925	0.212*
H25B	−0.0484	−0.4604	0.1263	0.212*
H25C	−0.0587	−0.4401	0.0395	0.212*
C26	0.1338 (18)	−0.089 (2)	0.047 (2)	0.070 (8)*
H26A	0.0869	−0.0726	0.0212	0.105*
H26B	0.1386	−0.1427	0.0178	0.105*
H26C	0.1581	−0.0331	0.0453	0.105*
C31	0.122 (2)	0.289 (3)	0.156 (4)	0.15 (2)*
H31A	0.1076	0.3311	0.1836	0.232*
H31B	0.1383	0.3284	0.1280	0.232*
H31C	0.1576	0.2470	0.1949	0.232*
C32	−0.103 (3)	0.3946 (17)	0.170 (4)	0.090 (10)*
H32A	−0.0641	0.4092	0.2236	0.135*
H32B	−0.1426	0.4221	0.1664	0.135*
H32C	−0.0975	0.4225	0.1282	0.135*
C33	−0.221 (3)	0.080 (3)	0.193 (4)	0.133 (16)*
H33A	−0.1854	0.0630	0.2477	0.199*
H33B	−0.2502	0.1275	0.1948	0.199*
H33C	−0.2016	0.1071	0.1633	0.199*
C34	−0.226 (3)	−0.389 (2)	0.174 (5)	0.091 (10)*
H34A	−0.2734	−0.3824	0.1357	0.136*
H34B	−0.2129	−0.3576	0.2248	0.136*
H34C	−0.2137	−0.4570	0.1831	0.136*
C35	0.063 (5)	−0.475 (4)	0.114 (7)	0.26 (4)*
H35A	0.1099	−0.4703	0.1568	0.396*
H35B	0.0571	−0.4632	0.0616	0.396*
H35C	0.0470	−0.5401	0.1151	0.396*
C36	0.2307 (15)	−0.1673 (18)	0.174 (3)	0.061 (7)*
H36A	0.2605	−0.1261	0.1670	0.092*
H36B	0.2259	−0.2294	0.1478	0.092*
H36C	0.2491	−0.1774	0.2320	0.092*
N1	0.0008 (16)	0.1286 (13)	0.136 (2)	0.051 (5)*
N2	−0.0487 (15)	0.1447 (13)	0.153 (2)	0.050 (5)*
N3	−0.1563 (16)	−0.0808 (12)	0.158 (3)	0.066 (6)*
N4	−0.1390 (14)	−0.1749 (11)	0.153 (2)	0.050 (5)*
N5	0.0248 (16)	−0.2253 (12)	0.147 (3)	0.058 (6)*
N6	0.0623 (14)	−0.1460 (11)	0.147 (2)	0.049 (5)*
N7	−0.0211 (18)	0.2883 (15)	0.124 (3)	0.065 (6)*
N8	−0.2377 (16)	−0.1758 (13)	0.142 (3)	0.069 (6)*
N9	0.1074 (16)	−0.2797 (12)	0.132 (3)	0.061 (6)*
Au1	0.03454 (8)	−0.00836 (7)	0.14915 (13)	0.0608 (10)
Au2	−0.10073 (9)	0.03244 (7)	0.15909 (13)	0.0616 (10)
Au3	−0.05532 (9)	−0.19907 (7)	0.15410 (13)	0.0587 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0619 (18)	0.0531 (6)	0.079 (3)	−0.0083 (6)	0.046 (2)	−0.0059 (7)
Au2	0.0732 (19)	0.0563 (6)	0.071 (3)	−0.0136 (6)	0.048 (2)	−0.0021 (7)
Au3	0.0611 (17)	0.0638 (6)	0.067 (3)	−0.0135 (6)	0.044 (2)	−0.0052 (7)

Geometric parameters (Å, º) top

C1—N1	1.31 (3)	C23—H23C	0.9600
C1—N7	1.35 (3)	C24—H24A	0.9600
C1—C11	1.46 (4)	C24—H24B	0.9600
C2—N2	1.33 (3)	C24—H24C	0.9600
C2—N7	1.37 (3)	C25—H25A	0.9600
C2—C12	1.470 (18)	C25—H25B	0.9600
C3—N3	1.336 (18)	C25—H25C	0.9600
C3—N8	1.337 (17)	C26—H26A	0.9600
C3—C13	1.489 (19)	C26—H26B	0.9600
C4—N4	1.331 (17)	C26—H26C	0.9600
C4—N8	1.343 (17)	C31—H31A	0.9600
C4—C14	1.504 (18)	C31—H31B	0.9600
C5—N5	1.337 (17)	C31—H31C	0.9600
C5—N9	1.345 (17)	C32—H32A	0.9600
C5—C15	1.502 (18)	C32—H32B	0.9600
C6—N9	1.332 (17)	C32—H32C	0.9600
C6—N6	1.348 (16)	C33—H33A	0.9600
C6—C16	1.487 (17)	C33—H33B	0.9600
C11—C21	1.474 (19)	C33—H33C	0.9600
C11—C31	1.48 (2)	C34—H34A	0.9600
C11—H11	0.9800	C34—H34B	0.9600
C12—C32	1.483 (18)	C34—H34C	0.9600
C12—C22	1.49 (2)	C35—H35A	0.9600
C12—H12	0.9800	C35—H35B	0.9600
C13—C33	1.32 (2)	C35—H35C	0.9600
C13—C23	1.32 (2)	C36—H36A	0.9600
C13—H13	0.9800	C36—H36B	0.9600
C14—C24	1.46 (2)	C36—H36C	0.9600
C14—C34	1.497 (18)	N1—N2	1.38 (2)
C14—H14	0.9800	N1—Au1	1.988 (19)
C15—C25	1.30 (2)	N2—Au2	1.996 (18)
C15—C35	1.42 (2)	N3—N4	1.363 (16)
C15—H15	0.9800	N3—Au2	2.008 (19)
C16—C26	1.51 (2)	N4—Au3	1.969 (17)
C16—C36	1.521 (19)	N5—N6	1.393 (16)
C16—H16	0.9800	N5—Au3	1.976 (18)
C21—H21A	0.9600	N6—Au1	1.992 (16)
C21—H21B	0.9600	Au1—Au2ⁱ	3.180 (3)
C21—H21C	0.9600	Au1—Au2	3.3123 (14)
C22—H22A	0.9600	Au1—Au3	3.3735 (13)
C22—H22B	0.9600	Au2—Au1ⁱ	3.180 (3)
C22—H22C	0.9600	Au2—Au3	3.3455 (14)
C23—H23A	0.9600	Au3—Au3ⁱ	3.171 (4)
C23—H23B	0.9600

N1—C1—N7	113 (2)	H26B—C26—H26C	109.5
N1—C1—C11	123 (2)	C11—C31—H31A	109.5
N7—C1—C11	124 (2)	C11—C31—H31B	109.5
N2—C2—N7	110.8 (19)	H31A—C31—H31B	109.5
N2—C2—C12	124 (2)	C11—C31—H31C	109.5
N7—C2—C12	125 (2)	H31A—C31—H31C	109.5
N3—C3—N8	109.8 (18)	H31B—C31—H31C	109.5
N3—C3—C13	128 (2)	C12—C32—H32A	109.5
N8—C3—C13	122 (2)	C12—C32—H32B	109.5
N4—C4—N8	111.1 (16)	H32A—C32—H32B	109.5
N4—C4—C14	122.7 (18)	C12—C32—H32C	109.5
N8—C4—C14	126.1 (18)	H32A—C32—H32C	109.5
N5—C5—N9	112.4 (18)	H32B—C32—H32C	109.5
N5—C5—C15	121 (2)	C13—C33—H33A	109.5
N9—C5—C15	127 (2)	C13—C33—H33B	109.5
N9—C6—N6	110.2 (16)	H33A—C33—H33B	109.5
N9—C6—C16	127.0 (17)	C13—C33—H33C	109.5
N6—C6—C16	122.0 (15)	H33A—C33—H33C	109.5
C1—C11—C21	119 (3)	H33B—C33—H33C	109.5
C1—C11—C31	114 (4)	C14—C34—H34A	109.5
C21—C11—C31	119 (4)	C14—C34—H34B	109.5
C1—C11—H11	99.9	H34A—C34—H34B	109.5
C21—C11—H11	99.9	C14—C34—H34C	109.5
C31—C11—H11	99.9	H34A—C34—H34C	109.5
C2—C12—C32	113 (2)	H34B—C34—H34C	109.5
C2—C12—C22	106 (4)	C15—C35—H35A	109.5
C32—C12—C22	103 (4)	C15—C35—H35B	109.5
C2—C12—H12	111.2	H35A—C35—H35B	109.5
C32—C12—H12	111.2	C15—C35—H35C	109.5
C22—C12—H12	111.2	H35A—C35—H35C	109.5
C33—C13—C23	105 (5)	H35B—C35—H35C	109.5
C33—C13—C3	115 (4)	C16—C36—H36A	109.5
C23—C13—C3	111 (6)	C16—C36—H36B	109.5
C33—C13—H13	108.5	H36A—C36—H36B	109.5
C23—C13—H13	108.5	C16—C36—H36C	109.5
C3—C13—H13	108.5	H36A—C36—H36C	109.5
C24—C14—C34	108 (4)	H36B—C36—H36C	109.5
C24—C14—C4	108 (3)	C1—N1—N2	106.1 (18)
C34—C14—C4	112 (2)	C1—N1—Au1	137.6 (15)
C24—C14—H14	109.7	N2—N1—Au1	116.3 (13)
C34—C14—H14	109.7	C2—N2—N1	107.1 (17)
C4—C14—H14	109.7	C2—N2—Au2	131.3 (16)
C25—C15—C35	120 (5)	N1—N2—Au2	120.5 (13)
C25—C15—C5	118 (4)	C3—N3—N4	107.8 (17)
C35—C15—C5	111 (4)	C3—N3—Au2	131.3 (14)
C25—C15—H15	101.0	N4—N3—Au2	120.6 (13)
C35—C15—H15	101.0	C4—N4—N3	105.8 (16)
C5—C15—H15	101.0	C4—N4—Au3	135.1 (12)
C6—C16—C26	111 (3)	N3—N4—Au3	119.1 (12)
C6—C16—C36	111 (2)	C5—N5—N6	104.4 (16)
C26—C16—C36	112 (2)	C5—N5—Au3	136.7 (15)
C6—C16—H16	107.6	N6—N5—Au3	118.6 (12)
C26—C16—H16	107.6	C6—N6—N5	107.3 (14)
C36—C16—H16	107.6	C6—N6—Au1	131.5 (12)
C11—C21—H21A	109.5	N5—N6—Au1	121.2 (12)
C11—C21—H21B	109.5	C1—N7—C2	103.0 (19)
H21A—C21—H21B	109.5	C3—N8—C4	105.4 (18)
C11—C21—H21C	109.5	C6—N9—C5	105.4 (16)
H21A—C21—H21C	109.5	N1—Au1—N6	172.7 (15)
H21B—C21—H21C	109.5	N1—Au1—Au2ⁱ	84.4 (11)
C12—C22—H22A	109.5	N6—Au1—Au2ⁱ	102.9 (11)
C12—C22—H22B	109.5	N1—Au1—Au2	61.7 (5)
H22A—C22—H22B	109.5	N6—Au1—Au2	119.3 (4)
C12—C22—H22C	109.5	Au2ⁱ—Au1—Au2	78.42 (6)
H22A—C22—H22C	109.5	N1—Au1—Au3	121.1 (6)
H22B—C22—H22C	109.5	N6—Au1—Au3	59.3 (4)
C13—C23—H23A	109.5	Au2ⁱ—Au1—Au3	91.79 (5)
C13—C23—H23B	109.5	Au2—Au1—Au3	60.04 (3)
H23A—C23—H23B	109.5	N2—Au2—N3	176.5 (16)
C13—C23—H23C	109.5	N2—Au2—Au1ⁱ	105.3 (11)
H23A—C23—H23C	109.5	N3—Au2—Au1ⁱ	78.2 (12)
H23B—C23—H23C	109.5	N2—Au2—Au1	59.7 (5)
C14—C24—H24A	109.5	N3—Au2—Au1	120.0 (5)
C14—C24—H24B	109.5	Au1ⁱ—Au2—Au1	98.17 (6)
H24A—C24—H24B	109.5	N2—Au2—Au3	120.6 (5)
C14—C24—H24C	109.5	N3—Au2—Au3	59.2 (5)
H24A—C24—H24C	109.5	Au1ⁱ—Au2—Au3	84.29 (5)
H24B—C24—H24C	109.5	Au1—Au2—Au3	60.89 (3)
C15—C25—H25A	109.5	N4—Au3—N5	176.0 (15)
C15—C25—H25B	109.5	N4—Au3—Au3ⁱ	102.1 (11)
H25A—C25—H25B	109.5	N5—Au3—Au3ⁱ	81.8 (12)
C15—C25—H25C	109.5	N4—Au3—Au2	61.0 (4)
H25A—C25—H25C	109.5	N5—Au3—Au2	119.9 (5)
H25B—C25—H25C	109.5	Au3ⁱ—Au3—Au2	92.48 (5)
C16—C26—H26A	109.5	N4—Au3—Au1	119.9 (4)
C16—C26—H26B	109.5	N5—Au3—Au1	60.8 (5)
H26A—C26—H26B	109.5	Au3ⁱ—Au3—Au1	83.98 (6)
C16—C26—H26C	109.5	Au2—Au3—Au1	59.07 (3)
H26A—C26—H26C	109.5

Symmetry code: (i) −x, y, −z+1/2.

(2.88GPa_Au3triazolep-FORM-II) tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I) top

Crystal data top

C₂₄H₄₂Au₃N₉	F(000) = 3888
M_r = 1047.57	D_x = 2.743 Mg m⁻³
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6889 Å
a = 23.3195 (10) Å	Cell parameters from 3975 reflections
b = 13.5632 (7) Å	θ = 3.0–26.3°
c = 18.951 (3) Å	µ = 15.46 mm⁻¹
β = 122.188 (7)°	T = 296 K
V = 5072.8 (8) Å³	Block, colourless
Z = 8	0.07 × 0.03 × 0.03 mm

Data collection top

Rigaku Saturn724+ (2x2 bin mode) diffractometer	1698 reflections with I > 2σ(I)
Synchrotron monochromator	R_int = 0.041
φ and ω scans	θ_max = 26.9°, θ_min = 3.0°
Absorption correction: multi-scan SADABS	h = −30→28
T_min = 0.786, T_max = 1.000	k = −16→17
9203 measured reflections	l = −16→16
2325 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.061	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.211	H-atom parameters constrained
S = 1.13	w = 1/[σ²(F_o²) + (0.0821P)² + 420.2332P] where P = (F_o² + 2F_c²)/3
2325 reflections	(Δ/σ)_max < 0.001
163 parameters	Δρ_max = 1.69 e Å⁻³
29 restraints	Δρ_min = −3.21 e Å⁻³

Special details top

Experimental. Data was collected in a Merril Bassett DAC and collected in one orientation due to time constraints. Opening angle of 40 degrees. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .. 0.385 Note Low completeness due to shadowing of diffraction from the cell. PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .. 33 Report Not all atoms could be refined anisotropically across all data sets so to remain consistent through-out all datasets only Au was refined anisotropically. PLAT413_ALERT_2_A Short Inter XH3 .. XHn H32A .. H35C .. 1.68 Ang. PLAT413_ALERT_2_A Short Inter XH3 .. XHn H34C .. H35A .. 1.77 Ang. Short inter-hydrogen distances are to be expected in a high-pressure study

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

	x	y	z	U_iso*/U_eq
C1	0.011 (2)	0.222 (2)	0.109 (4)	0.062 (9)*
C2	−0.061 (2)	0.247 (2)	0.144 (4)	0.056 (8)*
C3	−0.2174 (16)	−0.0801 (15)	0.151 (3)	0.055 (8)*
C4	−0.1881 (15)	−0.2281 (13)	0.146 (3)	0.040 (6)*
C5	0.0568 (18)	−0.3048 (14)	0.141 (4)	0.047 (7)*
C6	0.1126 (17)	−0.1847 (13)	0.140 (4)	0.041 (6)*
C11	0.0588 (19)	0.235 (2)	0.076 (4)	0.060 (8)*
H11	0.0324	0.2826	0.0310	0.072*
C12	−0.113 (3)	0.291 (2)	0.158 (5)	0.094 (14)*
H12	−0.1175	0.2515	0.1977	0.112*
C13	−0.254 (3)	0.004 (2)	0.162 (5)	0.087 (13)*
H13	−0.2708	−0.0181	0.1965	0.104*
C14	−0.187 (2)	−0.3387 (16)	0.140 (4)	0.064 (9)*
H14	−0.1400	−0.3626	0.1668	0.076*
C15	0.028 (2)	−0.4060 (19)	0.125 (5)	0.077 (11)*
H15	0.0164	−0.4160	0.0677	0.093*
C16	0.1615 (13)	−0.1198 (18)	0.133 (3)	0.046 (7)*
H16	0.1641	−0.0599	0.1640	0.055*
C21	0.073 (3)	0.162 (4)	0.030 (5)	0.14 (2)*
H21A	0.0349	0.1195	−0.0012	0.217*
H21B	0.1120	0.1230	0.0691	0.217*
H21C	0.0831	0.1951	−0.0071	0.217*
C22	−0.174 (3)	0.280 (4)	0.072 (4)	0.120 (19)*
H22A	−0.1843	0.2118	0.0590	0.180*
H22B	−0.1664	0.3108	0.0324	0.180*
H22C	−0.2122	0.3121	0.0699	0.180*
C23	−0.306 (5)	0.015 (7)	0.084 (5)	0.26 (6)*
H23A	−0.3253	−0.0479	0.0609	0.391*
H23B	−0.2906	0.0458	0.0513	0.391*
H23C	−0.3393	0.0564	0.0842	0.391*
C24	−0.226 (3)	−0.368 (4)	0.052 (4)	0.108 (16)*
H24A	−0.2054	−0.3428	0.0237	0.161*
H24B	−0.2716	−0.3429	0.0262	0.161*
H24C	−0.2280	−0.4391	0.0482	0.161*
C25	−0.030 (3)	−0.425 (5)	0.116 (7)	0.15 (3)*
H25A	−0.0528	−0.3645	0.1131	0.224*
H25B	−0.0232	−0.4628	0.1632	0.224*
H25C	−0.0579	−0.4623	0.0660	0.224*
C26	0.1339 (19)	−0.085 (3)	0.045 (3)	0.073 (10)*
H26A	0.0877	−0.0642	0.0204	0.110*
H26B	0.1360	−0.1379	0.0129	0.110*
H26C	0.1606	−0.0306	0.0458	0.110*
C31	0.119 (2)	0.295 (3)	0.131 (5)	0.120 (19)*
H31A	0.1082	0.3399	0.1622	0.180*
H31B	0.1316	0.3320	0.0986	0.180*
H31C	0.1554	0.2530	0.1693	0.180*
C32	−0.099 (2)	0.397 (2)	0.186 (4)	0.073 (10)*
H32A	−0.0581	0.4006	0.2401	0.109*
H32B	−0.1360	0.4231	0.1875	0.109*
H32C	−0.0928	0.4345	0.1470	0.109*
C33	−0.217 (3)	0.084 (3)	0.195 (5)	0.117 (18)*
H33A	−0.1801	0.0704	0.2511	0.175*
H33B	−0.2446	0.1357	0.1967	0.175*
H33C	−0.1988	0.1058	0.1625	0.175*
C34	−0.222 (3)	−0.386 (3)	0.177 (5)	0.105 (15)*
H34A	−0.2269	−0.4556	0.1649	0.158*
H34B	−0.2660	−0.3572	0.1544	0.158*
H34C	−0.1959	−0.3770	0.2366	0.158*
C35	0.079 (4)	−0.479 (7)	0.168 (8)	0.27 (6)*
H35A	0.1207	−0.4473	0.2091	0.403*
H35B	0.0863	−0.5128	0.1286	0.403*
H35C	0.0655	−0.5250	0.1942	0.403*
C36	0.2335 (14)	−0.1619 (19)	0.182 (3)	0.048 (7)*
H36A	0.2654	−0.1101	0.1933	0.072*
H36B	0.2377	−0.2121	0.1490	0.072*
H36C	0.2426	−0.1900	0.2333	0.072*
N1	0.0029 (15)	0.1307 (15)	0.137 (3)	0.045 (6)*
N2	−0.0494 (17)	0.1468 (18)	0.152 (3)	0.062 (7)*
N3	−0.1600 (14)	−0.0799 (15)	0.150 (3)	0.060 (7)*
N4	−0.1404 (15)	−0.1728 (14)	0.148 (3)	0.058 (7)*
N5	0.0297 (14)	−0.2243 (12)	0.153 (3)	0.043 (5)*
N6	0.0629 (14)	−0.1446 (12)	0.144 (3)	0.040 (5)*
N7	−0.0219 (17)	0.2941 (17)	0.122 (3)	0.056 (7)*
N8	−0.2351 (14)	−0.1750 (13)	0.146 (3)	0.052 (6)*
N9	0.1086 (17)	−0.2823 (14)	0.132 (3)	0.056 (7)*
Au1	0.03479 (8)	−0.00675 (8)	0.14719 (16)	0.0667 (13)
Au2	−0.09973 (9)	0.03360 (8)	0.15924 (18)	0.0749 (13)
Au3	−0.05463 (8)	−0.19871 (8)	0.15376 (17)	0.0639 (13)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Au1	0.0552 (12)	0.0468 (7)	0.106 (4)	−0.0064 (6)	0.048 (2)	−0.0048 (9)
Au2	0.0742 (13)	0.0484 (7)	0.121 (4)	−0.0100 (6)	0.065 (2)	−0.0001 (9)
Au3	0.0589 (13)	0.0557 (7)	0.093 (4)	−0.0107 (6)	0.051 (2)	−0.0035 (9)

Geometric parameters (Å, º) top

C1—N7	1.35 (4)	C23—H23C	0.9600
C1—N1	1.40 (4)	C24—H24A	0.9600
C1—C11	1.55 (5)	C24—H24B	0.9600
C2—N7	1.35 (4)	C24—H24C	0.9600
C2—N2	1.38 (4)	C25—H25A	0.9600
C2—C12	1.488 (19)	C25—H25B	0.9600
C3—N8	1.340 (18)	C25—H25C	0.9600
C3—N3	1.352 (18)	C26—H26A	0.9600
C3—C13	1.491 (19)	C26—H26B	0.9600
C4—N8	1.315 (17)	C26—H26C	0.9600
C4—N4	1.328 (17)	C31—H31A	0.9600
C4—C14	1.506 (18)	C31—H31B	0.9600
C5—N5	1.334 (17)	C31—H31C	0.9600
C5—N9	1.342 (18)	C32—H32A	0.9600
C5—C15	1.489 (19)	C32—H32B	0.9600
C6—N6	1.320 (17)	C32—H32C	0.9600
C6—N9	1.330 (17)	C33—H33A	0.9600
C6—C16	1.494 (18)	C33—H33B	0.9600
C11—C31	1.47 (2)	C33—H33C	0.9600
C11—C21	1.47 (2)	C34—H34A	0.9600
C11—H11	0.9800	C34—H34B	0.9600
C12—C22	1.50 (2)	C34—H34C	0.9600
C12—C32	1.50 (2)	C35—H35A	0.9600
C12—H12	0.9800	C35—H35B	0.9600
C13—C23	1.33 (2)	C35—H35C	0.9600
C13—C33	1.33 (2)	C36—H36A	0.9600
C13—H13	0.9800	C36—H36B	0.9600
C14—C24	1.47 (2)	C36—H36C	0.9600
C14—C34	1.49 (2)	N1—N2	1.40 (3)
C14—H14	0.9800	N1—Au1	1.98 (2)
C15—C25	1.301 (19)	N2—Au2	1.98 (2)
C15—C35	1.43 (2)	N3—N4	1.350 (17)
C15—H15	0.9800	N3—Au2	2.03 (2)
C16—C26	1.52 (2)	N4—Au3	1.97 (2)
C16—C36	1.533 (19)	N5—N6	1.391 (17)
C16—H16	0.9800	N5—Au3	2.009 (17)
C21—H21A	0.9600	N6—Au1	1.993 (17)
C21—H21B	0.9600	Au1—Au2ⁱ	3.183 (4)
C21—H21C	0.9600	Au1—Au2	3.3098 (16)
C22—H22A	0.9600	Au1—Au3	3.3791 (15)
C22—H22B	0.9600	Au2—Au1ⁱ	3.183 (4)
C22—H22C	0.9600	Au2—Au3	3.3407 (17)
C23—H23A	0.9600	Au3—Au3ⁱ	3.146 (5)
C23—H23B	0.9600

N7—C1—N1	111 (3)	H26B—C26—H26C	109.5
N7—C1—C11	127 (3)	C11—C31—H31A	109.5
N1—C1—C11	122 (3)	C11—C31—H31B	109.5
N7—C2—N2	112 (2)	H31A—C31—H31B	109.5
N7—C2—C12	127 (3)	C11—C31—H31C	109.5
N2—C2—C12	121 (3)	H31A—C31—H31C	109.5
N8—C3—N3	105.6 (19)	H31B—C31—H31C	109.5
N8—C3—C13	125 (2)	C12—C32—H32A	109.5
N3—C3—C13	130 (2)	C12—C32—H32B	109.5
N8—C4—N4	112.4 (18)	H32A—C32—H32B	109.5
N8—C4—C14	126.6 (19)	C12—C32—H32C	109.5
N4—C4—C14	120.9 (19)	H32A—C32—H32C	109.5
N5—C5—N9	111.7 (18)	H32B—C32—H32C	109.5
N5—C5—C15	126 (2)	C13—C33—H33A	109.5
N9—C5—C15	122 (2)	C13—C33—H33B	109.5
N6—C6—N9	113.7 (17)	H33A—C33—H33B	109.5
N6—C6—C16	119.5 (17)	C13—C33—H33C	109.5
N9—C6—C16	126.3 (19)	H33A—C33—H33C	109.5
C31—C11—C21	111 (4)	H33B—C33—H33C	109.5
C31—C11—C1	113 (4)	C14—C34—H34A	109.5
C21—C11—C1	127 (4)	C14—C34—H34B	109.5
C31—C11—H11	99.9	H34A—C34—H34B	109.5
C21—C11—H11	99.9	C14—C34—H34C	109.5
C1—C11—H11	99.9	H34A—C34—H34C	109.5
C2—C12—C22	100 (4)	H34B—C34—H34C	109.5
C2—C12—C32	113 (3)	C15—C35—H35A	109.5
C22—C12—C32	112 (5)	C15—C35—H35B	109.5
C2—C12—H12	110.3	H35A—C35—H35B	109.5
C22—C12—H12	110.3	C15—C35—H35C	109.5
C32—C12—H12	110.3	H35A—C35—H35C	109.5
C23—C13—C33	114 (7)	H35B—C35—H35C	109.5
C23—C13—C3	101 (6)	C16—C36—H36A	109.5
C33—C13—C3	115 (4)	C16—C36—H36B	109.5
C23—C13—H13	108.7	H36A—C36—H36B	109.5
C33—C13—H13	108.7	C16—C36—H36C	109.5
C3—C13—H13	108.7	H36A—C36—H36C	109.5
C24—C14—C34	104 (4)	H36B—C36—H36C	109.5
C24—C14—C4	109 (4)	C1—N1—N2	104 (2)
C34—C14—C4	111 (3)	C1—N1—Au1	138 (2)
C24—C14—H14	110.6	N2—N1—Au1	116.8 (18)
C34—C14—H14	110.6	C2—N2—N1	106 (2)
C4—C14—H14	110.6	C2—N2—Au2	132.9 (19)
C25—C15—C35	116 (6)	N1—N2—Au2	120.1 (17)
C25—C15—C5	123 (4)	N4—N3—C3	110.9 (19)
C35—C15—C5	112 (6)	N4—N3—Au2	118.6 (14)
C25—C15—H15	100.5	C3—N3—Au2	130.4 (16)
C35—C15—H15	100.5	C4—N4—N3	103.4 (18)
C5—C15—H15	100.5	C4—N4—Au3	135.3 (15)
C6—C16—C26	112 (3)	N3—N4—Au3	121.1 (14)
C6—C16—C36	112 (2)	C5—N5—N6	106.0 (17)
C26—C16—C36	117 (3)	C5—N5—Au3	133.9 (14)
C6—C16—H16	104.6	N6—N5—Au3	118.5 (12)
C26—C16—H16	104.6	C6—N6—N5	104.4 (16)
C36—C16—H16	104.6	C6—N6—Au1	134.7 (13)
C11—C21—H21A	109.5	N5—N6—Au1	120.8 (12)
C11—C21—H21B	109.5	C2—N7—C1	105 (2)
H21A—C21—H21B	109.5	C4—N8—C3	107.5 (18)
C11—C21—H21C	109.5	C6—N9—C5	103.3 (18)
H21A—C21—H21C	109.5	N1—Au1—N6	173.7 (18)
H21B—C21—H21C	109.5	N1—Au1—Au2ⁱ	82.6 (14)
C12—C22—H22A	109.5	N6—Au1—Au2ⁱ	103.6 (13)
C12—C22—H22B	109.5	N1—Au1—Au2	61.9 (6)
H22A—C22—H22B	109.5	N6—Au1—Au2	119.8 (5)
C12—C22—H22C	109.5	Au2ⁱ—Au1—Au2	77.21 (8)
H22A—C22—H22C	109.5	N1—Au1—Au3	121.4 (6)
H22B—C22—H22C	109.5	N6—Au1—Au3	59.9 (4)
C13—C23—H23A	109.5	Au2ⁱ—Au1—Au3	90.81 (7)
C13—C23—H23B	109.5	Au2—Au1—Au3	59.92 (3)
H23A—C23—H23B	109.5	N2—Au2—N3	172 (2)
C13—C23—H23C	109.5	N2—Au2—Au1ⁱ	106.2 (16)
H23A—C23—H23C	109.5	N3—Au2—Au1ⁱ	81.4 (13)
H23B—C23—H23C	109.5	N2—Au2—Au1	60.3 (7)
C14—C24—H24A	109.5	N3—Au2—Au1	120.5 (6)
C14—C24—H24B	109.5	Au1ⁱ—Au2—Au1	99.47 (8)
H24A—C24—H24B	109.5	N2—Au2—Au3	121.4 (7)
C14—C24—H24C	109.5	N3—Au2—Au3	59.8 (5)
H24A—C24—H24C	109.5	Au1ⁱ—Au2—Au3	84.80 (7)
H24B—C24—H24C	109.5	Au1—Au2—Au3	61.07 (3)
C15—C25—H25A	109.5	N4—Au3—N5	176.6 (18)
C15—C25—H25B	109.5	N4—Au3—Au3ⁱ	103.8 (14)
H25A—C25—H25B	109.5	N5—Au3—Au3ⁱ	79.6 (13)
C15—C25—H25C	109.5	N4—Au3—Au2	60.5 (5)
H25A—C25—H25C	109.5	N5—Au3—Au2	119.3 (5)
H25B—C25—H25C	109.5	Au3ⁱ—Au3—Au2	92.17 (7)
C16—C26—H26A	109.5	N4—Au3—Au1	119.1 (6)
C16—C26—H26B	109.5	N5—Au3—Au1	60.4 (5)
H26A—C26—H26B	109.5	Au3ⁱ—Au3—Au1	84.73 (6)
C16—C26—H26C	109.5	Au2—Au3—Au1	59.01 (3)
H26A—C26—H26C	109.5

Symmetry code: (i) −x, y, −z+1/2.

Acknowledgements

We are grateful to the EPSRC for financial support of the project (EP/K012576/1 and EP/K004956/1) and for studentship funding for CHW (EP/F021151/1). JMS gratefully acknowledges funding from the EPSRC Programme (grant No. EP/K004956/1). Parts of this work were carried out using the HeCTOR and ARCHER supercomputers through membership of the UK HPC Materials Chemistry Consortium, which is funded by EPSRC grant No. EP/L000202. We would like to thank the ALS, LBNL, for the beamtime to perform these measurements. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231. Additional thanks go to COMPRES, the consortium for Materials Properties Research in Earth Sciences under NSF Cooperative Agreement EAR 11-57758. CR gratefully acknowledges funding from the Natural Sciences and Engineering Research Council of Canada.

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IUCrJ

Volume 3| Part 5| September 2016| Pages 367-376

ISSN: 2052-2525

doi:10.1107/S2052252516013129

CHEMISTRY | CRYSTENG

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