Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography

Hirshfeld atom refinement (HAR) is a method which enables the user to obtain more accurate positions of hydrogen atoms bonded to light chemical elements using X-ray data. When data quality permits, this method can be extended to hydrogen-bonded transition metals (TMs), as in hydride complexes. However, addressing hydrogen thermal motions with HAR, particularly in TM hydrides, presents a challenge. At the same time, proper description of thermal vibrations can be vital for determining hydrogen positions correctly. In this study, we employ tools such as SHADE3 and Normal Mode Refinement (NoMoRe) to estimate anisotropic displacement parameters (ADPs) for hydrogen atoms during HAR and IAM refinements performed for seven structures of TM (Fe, Ni, Cr, Nb, Rh and Os) and metalloid (Sb) hydride complexes for which both the neutron and the X-ray structures have been determined. A direct comparison between neutron and HAR/SHADE3/NoMoRe ADPs reveals that the similarity between neutron hydrogen ADPs and those estimated with NoMoRe or SHADE3 is significantly higher than when hydrogen ADPs are refined with HAR. Regarding TM—H bond lengths, traditional HAR exhibits a slight advantage over the other methods. However, combining NoMoRe/SHADE3 with HAR results in a minor decrease in agreement with neutron TM—H bond lengths. For the Cr complex, for which high-resolution X-ray data were collected, an investigation of resolution-related effects was possible.

1. Introduction

Transition metal (TM) bound hydrides are compounds which play a crucial role in important chemical reactions and have various potential applications. They serve as catalysts or intermediate compounds in energy conversion processes (Bullock et al., 2014; Rakowski Dubois & Dubois, 2009; Thoi et al., 2013), catalytic hydrogenation and reactions involving C—H bond activation (Hilt, 2014; Lyons & Sanford, 2010; Labinger & Bercaw, 2002; Choi et al., 2011). Additionally, many TM hydrides can be used as hydrogen storage materials (Schlapbach & Züttel, 2001; Fukuzumi & Suenobu, 2013; Langmi et al., 2014) and exhibit superconductivity or high-temperature superconductivity (Semenok et al., 2020; Du et al., 2021), e.g. Pd and Pd–Ni hydrides (Skoskiewicz, 1972), V hydrides (Li & Peng, 2017), Cr hydrides (Yu et al., 2015), Nb hydrides, Ta hydrides (Hubbard Horn & Ziegler, 1947), and Th hydrides (Satterthwaite & Toepke, 1970). This interesting class of compounds presents a challenge for X-ray crystallography and its most popular method, the Independent Atom Model (IAM) (Compton, 1915). The limitations arise from the simplified spherical electron density model, which cannot correctly describe aspherical electron density deformations due to the presence of lone electron pairs and bond formation, let alone other interactions between/within molecules in the crystals. Moreover, in TM hydrides, the weak X-ray diffraction signal from the hydrogen atom is screened by the strong signal from the electron-rich metal atom.

Hirshfeld atom refinement (HAR) (Jayatilaka & Dittrich, 2008; Capelli et al., 2014) is a method utilizing the Hirshfeld model of electron density (Hirshfeld, 1977) which accounts for the aspherical features of atomic electron density. HAR has evolved significantly in recent years, incorporating features like disorder refinement, solvent modelling to mimic the crystal environment (Kleemiss et al., 2021), various electron density partitioning methods (Chodkiewicz et al., 2020), fragmentation helpful in tackling large molecules and network compounds (Chodkiewicz et al., 2022), and finally periodic boundary conditions (Ruth et al., 2022). Compared with IAM, HAR shows remarkable improvement in accuracy and precision of positions of hydrogen atoms bonded to lighter chemical elements based on standard-resolution (d = 0.83 Å) good-quality X-ray data (data with hydrogen positions that can be freely refined with IAM). Although IAM underestimates the lengths of X—H bonds typical for crystals of organic compounds on average by 0.12 Å, compared with neutron bond lengths, mean X—H bond lengths obtained with HAR are underestimated by on average only 0.014 Å (Jha et al., 2020; Woińska et al., 2016). However, the ability of HAR to refine anisotropic displacement parameters (ADPs) of hydrogen atoms is subject to data quality (Malaspina et al., 2020; Woinska et al., 2019). HAR has been successfully used for processing X-ray data collected for TM complexes, including TM hydrides (Woińska et al., 2016, 2021, 2023; Kleemiss et al., 2021; Holsten et al., 2021). It allows modelling of electron density of the TM by means of very exact quantum mechanical calculations, with the possibility of including relativistic effects (Kleemiss et al., 2021; Holsten et al., 2021; Bučinský et al., 2016, 2019; Malaspina et al., 2019; Pawlędzio et al., 2021; Woińska et al., 2023).

Collecting high-quality X-ray data for crystals of TM hydride complexes is difficult due to high absorption and radiation damage. Neutron structures, crucial for validating hydrogen positions and thermal motions, are even scarcer. Nonetheless, in our previous work we refined ten X-ray datasets of TM hydride complexes deposited in the Cambridge Structural Database (CSD), each with the corresponding neutron structure. For five of the structures HAR outperformed IAM in terms of agreement of the TM—H bond lengths with the neutron values. We ranked the structures by quality of the X-ray and neutron data and quality of refinement, clearly showing the superiority of HAR for the higher-quality structures and the surprisingly good performance of IAM for the lowest-quality datasets. Our previous study also explored the impact of various DFT functionals, basis sets, relativistic effects and interactions with the surrounding molecules in the crystal. We tentatively considered the idea of estimating hydrogen ADPs using the SHADE2 server (Madsen, 2006) but successfully coupled it with HAR for only one structure. Using more advanced methods stemming from SHADE2, such as SHADE3 (Madsen & Hoser, 2014) and Normal Mode Refinement (NoMoRe) (Hoser & Madsen, 2016, 2017) was beyond the scope of our previous study due to computational demands. This work is a continuation of our previous study, focusing on SHADE3 and NoMoRe to estimate anisotropic thermal motions of hydrogen atoms and investigate their influence on positions of hydrogen atoms and compare ADPs obtained with various methods. Furthermore, we examine high-resolution X-ray data of a chromium complex (Macchi et al., 2005) with the neutron data collected at a similar temperature (Petersen et al., 1981). This allows us to investigate the impact of resolution on atomic thermal motions determined with HAR, IAM, SHADE3 and NoMoRe and the influence on the position of the hydrogen atom bonded to the TM atom. The latter issue has already been investigated by Kleemiss et al. (2021); however, there was no clear conclusion whether more information resulting from higher resolution was superior to better overall quality of low-resolution data.

The SHADE2 approach (Madsen, 2006) divides atomic thermal motion into the uncorrelated internal and external rigid body components. The external motion of hydrogen atoms is obtained from TLS (translation-libration-screw) analysis (Schomaker & Trueblood, 1968) of the non-hydrogen atom framework as a rigid body and the internal part comes from the library of internal mean square displacements (MSDs) derived from neutron data. ADPs estimated with SHADE2 are usually in good agreement with neutron-derived ADPs for hydrogen atoms involved in typical covalent bonds (Madsen & Hoser, 2014); however, inaccuracies can occur for atoms involved in medium and strong hydrogen bonds or hydrogen atoms bonded to TMs. SHADE3 (Madsen & Hoser, 2014) overcomes this problem by deriving the MSDs from normal-mode frequencies of the high-frequency vibrations obtained from periodic calculations at the Γ-point of the Brillouin zone or from spectroscopic experiments. NoMoRe (Hoser & Madsen, 2016, 2017) goes further, using all the normal-mode frequencies to estimate atomic thermal vibrations: the high-frequency ones are used to obtain the MSDs and the low-frequency ones, which are difficult to calculate accurately, are subject to NoMoRe. In this procedure, the scaling factors of the low-frequency normal modes are refined against diffraction data alternately with atomic coordinates in order to minimize wR₂. The TLS analysis assumes that 6Z (where Z is the number of asymmetric units in the unit cell) low-frequency normal modes correspond with the external vibrations; however, in practice, the number of refined low-frequency modes has to be adjusted.

NoMoRe has been successfully used to estimate hydrogen ADPs and thermodynamic properties for a number of crystal structures of simple organic compounds, such as urea (Hoser & Madsen, 2016); L-alanine, naphthalene and xylitol (Hoser & Madsen, 2017); yellow and white polymorphs of di­methyl 3,6-di­chloro-2,5-di­hydroxy­terephthalate (Kofoed et al., 2019); L-alanine (Sovago et al., 2020); urea, the α- and β-glycine polymorphs, benzoic acid, and 4′-hy­droxy­aceto­phenone (Hoser et al., 2021); and the pyrazinamide polymorphs (Hoser et al., 2022). SHADE3 has been applied to the crystal structures of 1-methyl­uracil, α -glycine, L-alanine, 2-methyl-4-nitro­aniline, xylitol and Proton Sponge (Madsen & Hoser, 2014). Both techniques have also been used to estimate hydrogen ADPs for HAR (Malaspina et al., 2020; Wanat et al., 2021). This work is an attempt to apply SHADE3 and NoMoRe to TM hydride complexes, aiming to improve hydrogen positions, especially for TM—H bonds, and compare the ADPs obtained with various methods to the neutron data. It also explores the computational feasibility of applying these methods to TM hydride complexes.

2. Results and discussion

2.1. Experimental data and previous results

In our previous research (Woińska et al., 2023), we performed HAR for ten metal–organic complexes featuring TM hydrogen bonds with both known X-ray structures and known neutron structures. The structures were ranked according to the quality of the neutron and X-ray datasets (based on resolution, completeness and R_int) and refinement (evaluated according to R, wR2, goodness of fit and residual density range) performed, leading to the final joint data- and refinement-quality X-ray (HAR)–neutron and X-ray (IAM)–neutron rankings. Structures were ordered from worst to best according to a given quantity and the score was equal to the position in the ranking. If a certain quantity used in the ranking procedure was unknown, the structure automatically obtained the lowest position in the ranking with respect to this quantity. The obtained scores were summed for each structure separately, leading to the data- and refinement-quality ranking, separate for the neutron and X-ray data. Next, the neutron and X-ray rankings were combined to form the final joint X-ray and neutron data and refinement quality ranking. For the top-ranked structures, HAR significantly improved agreement between the TM—H bond lengths and the neutron values compared with IAM. However, for half of the structures, particularly those lower in the ranking, HAR did not provide improvement and sometimes deteriorated the results in comparison with IAM. Consequently, one could ask whether further progression in the determination of positions of hydrogen atoms bonded to TMs is possible with HAR. Since refinement of hydrogen ADPs is often highlighted as a weakness of HAR, this study explores combining HAR with advanced models of hydrogen ADPs such as SHADE3 and NoMoRe. Six previously studied structures were chosen for this purpose. The selected structures are marked with the following REFCODEs: QOSZON (Ho et al., 2003) neutron, (Arion et al., 2001) X-ray; SITKUB (Lam et al., 2003), ZEYVAA (Bakhmutov et al., 2000) neutron, (Nikonov et al., 1995) X-ray; GOJNIF (Cammarota et al., 2019), TIWXOP (Schwamm et al., 2019), XAXMEP (Webster et al., 2005) neutron (Gross & Girolami, 2007) X-ray. Additionally, the high-resolution X-ray structure of the complex containing a Cr—H—Cr bridging bond, KCPTCR (Petersen et al., 1981) neutron, (Macchi et al., 2005) X-ray, was included to examine the role of data resolution. The ranking of structures from the previous study was supplemented with KCPTCR_std (refinement against dataset truncated to the resolution 0.59 Å⁻¹) and KCPTCR_max (refinement against the full dataset) structures. The order of structures in the joint X-ray and neutron data and refinement quality ranking, from best to worst, is as follows: (1) QOSZON, (2) KCPTCR_std, (3) GOJNIF, (4) SITKUB, (5) KCPTCR_max, (6) TIWXOP, (7) ZEYVAA, (8) XAXMEP. All the investigated structures are depicted in Fig. 1. One must bear in mind that this study is based on quite a small set of structures with varying quality of both neutron and X-ray datasets.

Figure 1 Schematic of the investigated structures with heavy metals bonded to hydrogen atoms marked.

2.2. Refinement types and theoretical calculations

The DiSCaMB library (Chodkiewicz et al., 2018) was used for HAR in various versions, all of which employed the same procedure of obtaining aspherical atomic scattering factors: the DFT method with B3LYP functional was used (Becke, 1988; Lee et al., 1988) and interactions within the crystal were included by surrounding the central molecule with a cluster of Hirshfeld partition-derived atomic charges and dipoles for all molecules with at least one atom within 8 Å from the central molecule. The basis set was chosen based on the TM atom to optimize TM—H bond lengths, as described in our previous study (Woińska et al., 2023) and detailed in Table 1. Convergence was reached when the maximum (parameter shift/sigma) was less than 0.001. Geometry optimization in the gas phase in previous work showed that the singlet state had the lowest energy for the compounds considered, so only this spin state was taken into account. In the case of KCPTCR, only geometry optimization for the singlet state was feasible. All refinements for this structure were performed against the full dataset (KCPTCR_max) and against the dataset truncated to a resolution of 0.59 Å⁻¹, which is equivalent to θ_max = 25° (KCPTCR_std) for Mo Kα radiation.

Table 1
Basis sets used in HAR and in normal-mode frequency calculations in CRYSTAL, temperatures of data collection and treatment of hydrogen thermal motions in the investigated structures

In the case of HAR, the basis sets in the table were used for all atoms in the structure (unless otherwise stated). In the case of CRYSTAL calculations the basis sets in the table were used for the heavy metal atoms only, and for the remaining atoms the 6-31G(d,p) basis set was used.

		Basis set		Temperature (K)		Hydrogen thermal motions
REFCODE	Metal	HAR	CRYSTAL	X-ray	Neutron	HAR	Neutron
KCPTCR	Cr	cc-pVDZ	TZP	28 (2)	20 (1)	Anisotropic	Anisotropic
	K	cc-pVDZ	TZP
QOSZON	Fe	cc-pVTZ	6-31G(d,p)	293 (2)	20 (2)	Anisotropic	Anisotropic
SITKUB	Rh	jorge-DZP	jorge-DZP	120.15	20 (2)	Anisotropic	Isotropic†
ZEYVAA	Nb	cc-pVTZ-DK	cc-pVTZ-DK	173 (2)	100	Isotropic	Anisotropic
XAXMEP	Os	jorge-DZP	jorge-DZP	199 (2)	20	Isotropic	Isotropic
TIWXOP	Sb	jorge-DZP	jorge-DZP	120.01 (10)	120	Isotropic	Anisotropic
GOJNIF	Ni	cc-pVTZ-DK	6-31G(d,p)	100 (2)	100 (2)	Anisotropic	Anisotropic
	In	cc-pVTZ-DK3	cc-pVTZ-DK3

Basis set used only for the In atom in HAR.
†Only the hydrogen atom bonded to Rh was refined anisotropically.

Various types of HAR were conducted with hydrogen ADPs fixed at the SHADE3/NoMoRe values. The refinements denoted HAR_SHADE3/HAR_NoMoRe involved using SHADE3/NoMoRe before each HAR cycle and refining until max(parameter shift/sigma) was below 1.0. The HAR_SHADE3 refinement for ZEYVAA was considered not converged since max(parameter shift/sigma) was oscillating and its values were much higher than 1.0. In refinements denoted HAR_SHADE3_1/HAR_NoMoRe_1, hydrogen ADPs were determined using SHADE3/NoMoRe only before the first HAR cycle and refinements continued until the maximum (parameter shift/sigma) was below 0.001. Additionally, IAM refinements using SHADE3 and NoMoRe were performed. Lastly, IAM and HAR with all hydrogen ADPs set to 0 (denoted IAM_0_HADPs and HAR_0_HADPs) were carried out. Although this is an unphysical model of thermal vibrations, it served as a boundary evaluation for the influence of the values of hydrogen ADPs on TM—H and X—H bond lengths and refinement statistics. Statistics describing all the refinements are provided in the supporting information (Figs. S1–S9 and Tables S2–S8) along with the computational details for SHADE3 and NoMoRe procedures.

2.3. Atomic thermal motions: similarity index

The similarity index S₁₂ (Whitten & Spackman, 2006) was used as a measure of similarity between thermal ellipsoids of a given atom obtained with different diffraction methods or models. S₁₂ quantifies the non-overlapping part of probability densities of a given atom (differing due to different thermal motions) and is given by

where R₁₂ is the overlap integral between the compared probability densities, calculated using only the values of the ADPs. S₁₂ = 0 indicates perfect agreement, whereas 100 denotes the highest possible difference. Notably, S₁₂ is more suitable for confirming high similarity between thermal motions, as even small differences at a level of 1 can result in noticeable visual differences in thermal ellipsoids. Moreover, depending on the estimated standard deviations (e.s.d.s) of ADPs, the e.s.d.s of S₁₂ can be very high, making S₁₂ an untrustworthy measure. Therefore, we use the mean S₁₂ calculated for all hydrogen or non-hydrogen atoms in the molecule, along with their estimated errors calculated using error propagation. The estimated error of the mean S₁₂ is lower meaning S₁₂ is a more reliable measure of thermal motion similarity. In the supporting information, the values of S₁₂ with e.s.d.s for individual atoms in all the structures are available (Figs. S10–S27), as well as the values of a mean S₁₂ with the corresponding e.s.d.s of the mean (Figs. S28–S45).

HAR with anisotropically refined hydrogen thermal motions was attainable for four of the crystal structures. However, a few hydrogen atoms in these structures had to be refined isotropically (Tables S2–S8). For TIWXOP, XAXMEP and ZEYVAA, only isotropic refinement was possible. The results of HAR for these structures have been published in a previous study (Woińska et al., 2023), with the exception of KCPTCR, which has not yet been treated with HAR, and GOJNIF, for which only isotropic HAR results were published. In the case of TIWXOP, the neutron dataset presented challenges, with large and distorted ellipsoids of anisotropically refined hydrogen atoms. One of the methyl groups in TIWXOP was significantly disordered, and only the hydrogen atoms of the largest component could be identified in the difference density map and refined isotropically, with the remaining nuclear density modelled as a ring of hydrogen nuclear density. The temperatures at which the neutron and the X-ray data for KCPTCR have been collected differ by only 8 K; therefore, we decided to compare the neutron thermal ellipsoids and those obtained from refinements against the X-ray data. Fig. 2 shows the structures of QOSZON and SITKUB obtained with HAR (anisotropic): HAR_NoMoRe and HAR_SHADE3. Fig. 3 displays the structures of XAXMEP and ZEYVAA obtained with HAR (isotropic): HAR_NoMoRe and HAR_SHADE3. Fig. 4 includes the X-ray-derived structures of TIWXOP, GOJNIF and KCPTCR along with the neutron structures.

Figure 2 Crystal structures of (a) QOSZON and (b) SITKUB obtained with HAR, HAR_NoMoRe and HAR_SHADE3. Thermal ellipsoids are depicted at the 50% probability level.

Figure 3 Crystal structures of (a) XAXMEP and (b) ZEYVAA obtained with HAR, HAR_NoMoRe and HAR_SHADE3 (HAR_SHADE3_1 for ZEYVAA). Thermal ellipsoids are depicted at the 50% probability level.

Figure 4 Crystal structures of (a) TIWXOP, (b) GOJNIF and (c) KCPTCR (high resolution) obtained based on the neutron and X-ray experiments (HAR, HAR_NoMoRe and HAR_SHADE3). Thermal ellipsoids are depicted at the 50% probability level.

2.3.1. Hydrogen ADPs from HAR_SHADE3(_1) versus HAR_NoMoRe(_1)

Average S₁₂ values are close to 0 when comparing hydrogen ADPs obtained from HAR_SHADE3 and HAR_SHADE3_1, as well as HAR_NoMoRe and HAR_ NoMoRe_1. This means that iterative application of SHADE3 or NoMoRe during HAR does not influence the estimated values of hydrogen ADPs. We will now focus on the results of HAR_SHADE3 and HAR_NoMoRe, with the HAR_SHADE3_1 and HAR_NoMoRe_1 results available in the supporting information (Figs. S10–S71). The averaged S₁₂ values, calculated between hydrogen ADPs obtained with HAR_SHADE3 and HAR_NoMoRe, are between 1 and 5 (see Table 2) and reflect the differences in hydrogen ADPs resulting from variations in internal vibrations estimated with NoMoRe using experimental data, and those obtained with SHADE3 are based on theoretical calculations. The variability of averaged S₁₂ for hydrogen atoms among the structures considered appears independent of the experimental temperature, position of the dataset in the ranking or the number of refined normal modes during NoMoRe. However, it noticeably decreases with the increasing number of hydrogen atoms in the structure.

Table 2
Averaged S₁₂ comparing hydrogen ADPs obtained with HAR_SHADE3 and HAR_NoMoRe

The structures are ordered according to their position in the X-ray (HAR) neutron data-refinement-quality ranking from best to worst.

	Averaged S12	X-ray Temperature (K)	Normal modes refined in NoMoRe
QOSZON	2.21	293 (2)	40
KCPTCR_std	1.25	28 (2)	20
GOJNIF	1.54	100 (2)	20
SITKUB	2.48	120.15	50
KCPTCR_max	1.28	28 (2)	20
TIWXOP	4.12	120.01 (10)	20
ZEYVAA	3.19†	173 (2)	20
XAXMEP	1.47	199 (2)	70

†Results for HAR_SHADE3_1 and HAR_NoMoRe _1 (HAR_SHADE3 and HAR_NoMoRe did not converge).

2.3.2. Hydrogen ADPs from HAR versus HAR_SHADE3 and HAR_NoMoRe

The average S₁₂ values between hydrogen ADPs obtained from HAR and HAR_NoMoRe are consistently lower than those from HAR and HAR_SHADE3. This is the consequence of the refinement of normal modes against experimental data (see Table 3). Only for QOSZON is the average S₁₂ value between hydrogen ADPs refined with HAR and those estimated with HAR_NoMoRe similar to the discrepancy between hydrogen ADPs from HAR_NoMoRe and HAR_SHADE3 (S₁₂ = 2.67). The differences between hydrogen ADPs in QOSZON from HAR and HAR_SHADE3 are slightly higher, with S₁₂ close to 5. For KCPTCR, SITKUB and GOJNIF, the S₁₂ values between hydrogen ADPs obtained from HAR and HAR_NoMoRe/HAR_SHADE3 are already relatively high, ranging from 6.50 to 8.51 and 8.69 to 9.87, respectively. It is also noticeable that among the presented structures, S₁₂ increases when the refinement of hydrogen ADPs with HAR becomes more problematic, i.e. the number of hydrogen atoms that have to be refined isotropically grows and also the shapes of refined hydrogen ellipsoids become more irregular. Refinement against high- and low-resolution data performed for KCPTCR reveals different behaviour of hydrogen ADPs from NoMoRe and SHADE3 – S₁₂ slightly increases with decreasing resolution for NoMoRe and slightly decreases for SHADE3.

Table 3
Averaged S₁₂ comparing hydrogen ADPs obtained with HAR and HAR_NoMoRe /HAR_SHADE3

Averaged S₁₂ is given with its estimated error.

	HAR_NoMoRe	HAR_ SHADE3
KCPTCR_max	6.00 ± 1.57	6.72 ± 1.61
KCPTCR_std	6.19 ± 1.46	6.66 ± 1.48
QOSZON	2.67 ± 0.77	4.75 ± 0.74
SITKUB	6.50 ± 2.16	8.51 ± 2.10
GOJNIF	8.69 ± 4.15	9.87 ± 4.08

2.3.3. Hydrogen and non-hydrogen ADPs from neutron versus HAR, HAR_SHADE3, HAR_NoMoRe and IAM

Based on the neutron data quality of KCPTCR, TIWXOP and GOJNIF, collected at the same or a similar temperature to the X-ray data, it was expected that TIWXOP would show the least favourable comparison (see Table 4). Indeed, the average S₁₂ for hydrogen atoms between neutron and HAR_NoMoRe is quite high, almost 9, and exceeds 11 between neutron and HAR_SHADE3. In the case of GOJNIF, for which the neutron structure is of much better quality, the average S₁₂ between neutron and HAR_NoMoRe/HAR_SHADE3 is similar to the level of discrepancy between hydrogen ADPs from HAR_NoMoRe and HAR_SHADE3. Averaged S₁₂ between the neutron and HAR hydrogen ADPs is high, almost 11. For KCPTCR, the results are better, with S₁₂ between neutron and HAR hydrogen ADPs being similar to S₁₂ between HAR and HAR_NoMoRe/HAR_SHADE3 hydrogen ADPs. These values indicate that for KCPTCR, NoMoRe in particular yields hydrogen thermal motions that are in quite good agreement with the neutron thermal motions, and their similarity is even higher on average than the similarity between NoMoRe and SHADE3. It can also be observed that S₁₂ between neutron and HAR or SHADE3 hydrogen ellipsoids slightly decreases with lower data resolution, whereas in the case of NoMoRe, there is either a small increase or no significant difference. This outcome is expected, as the scattering factor of hydrogen atoms is very low at high resolution and high-resolution data do not add much information about hydrogen atoms.

Table 4
Averaged S₁₂ comparing hydrogen ADPs obtained with neutron and HAR/HAR_NoMoRe/HAR_SHADE3

Averaged S₁₂ is given its estimated error.

	HAR	HAR_NoMoRe	HAR_ SHADE3
KCPTCR_max	6.30 ± 1.72	0.98 ± 0.08	1.43 ± 0.07
KCPTCR_std	5.74 ± 1.54	1.05 ± 0.08	1.36 ± 0.07
TIWXOP	–	8.93 ± 1.12	11.47 ± 0.95
GOJNIF	10.89 ± 4.26	2.80 ± 1.62	3.55 ± 1.63

For non-hydrogen atoms, the S₁₂ values between neutron ADPs and X-ray ADPs obtained with all investigated refinement techniques do not vary significantly across different structures (see Table 5). In the case of GOJNIF, the averaged S₁₂ reaches values up to 4. For GOJNIF, averaged S₁₂ is slightly lower for all the versions of IAM than in the case of HAR, and there is generally not much variability observed in averaged S₁₂ between different IAM or HAR versions [Fig. 4(b)]. In the case of TIWXOP, HAR (averaged S₁₂ between 4.24 and 4.3) results in non-hydrogen ADPs more similar to the neutron ones than IAM (averaged S₁₂ between 4.87 and 5.39) [Fig. 4(a)]. Regarding KCPTCR, using only low-resolution data significantly increases the S₁₂ values between neutron and IAM ADPs of non-hydrogen atoms (from around 1.33–1.36 to 2.87–3.04), whereas the increase for HAR is very small [Fig. 4(c)]. Note that IAM requires high-resolution data to achieve the same level of agreement of non-hydrogen thermal motions with the neutron results as HAR can provide with standard-resolution data. Further comparison of the ADPs for KCPTCR based on refinement against the full high-resolution dataset to those in the structure resulting from X-ray data cut to the resolution limit equivalent to 2θ = 50° can be found in the supporting information.

Table 5
Averaged S₁₂ comparing non-hydrogen ADPs obtained with neutron and HAR/HAR_NoMoRe/HAR_SHADE3

Averaged S₁₂ is given with its estimated error.

	IAM	IAM_NoMoRe	IAM_SHADE3	IAM_0_HADPs	HAR	HAR_NoMoRe	HAR_SHADE3	HAR_0_HADPs
KCPTCR_max	1.33 ± 0.52	1.36 ± 0.52	1.36 ± 0.52	1.36 ± 0.52	1.21 ± 0.52	1.22 ± 0.52	1.22 ± 0.52	1.23 ± 0.52
KCPTCR_std	2.96 ± 0.54	2.87 ± 0.54	2.88 ± 0.54	3.04 ± 0.55	1.32 ± 0.53	1.37 ± 0.52	1.37 ± 0.52	1.34 ± 0.53
TIWXOP	4.97 ± 0.59	4.87 ± 0.58	5.39 ± 0.59	5.20 ± 0.60	4.51 ± 0.56	4.24 ± 0.58	4.48 ± 0.55	4.83 ± 0.58
GOJNIF	3.84 ± 1.76	3.84 ± 1.76	3.88 ± 1.76	3.88 ± 1.77	3.98 ± 1.76	3.94 ± 1.77	3.99 ± 1.77	4.01 ± 1.78

2.4. The effect of data resolution on dynamic structure factors

Plotting the difference between the dynamic structure factor amplitudes [ΔF_calc = F_calc(model1) − F_calc(model2)] for the models allowed us to observe in which resolution ranges there are the highest differences between the models and how data truncation affects these differences. ΔF_calc between HAR and IAM for the full dataset [Fig. 5(a)] indicates the highest differences in low-resolution reflections (with a maximum between 0.2 and 0.3 Å⁻¹) and a sharp decrease at sin(θ)/λ = 0.6 Å⁻¹, which corresponds to the applied resolution cutoff. Applying the cutoff [Fig. 5(b)] has minimal effect on the low-resolution region, mainly reducing the concentration of diverging reflections, making HAR and IAM models slightly more similar. In both cases [Fig. 5(a) and 5(b)], ΔF_calc is quite symmetric relative to the x axis. Regarding how data trimming influences HAR and IAM individually [Figs. 5(c) and 5(d)], differences are less pronounced than between HAR and IAM, and the spread of ΔF_calc increases with higher resolution. HAR results in lower ΔF_calc compared with IAM. For both HAR and IAM, the KCPTCR_max structure tends to have slightly higher dynamic amplitudes of reflections than KCPTCR_std. The effect of thermal motions on dynamic structure factor amplitudes is very subtle; therefore, similar trends are observed for different techniques of estimating hydrogen thermal motion (Figs. S54–S59). Analogous effects for the remaining structures are presented in Figs. S60–S71.

Figure 5 The differences between the dynamic structure factors calculated in a given refinement versus resolution.

2.5. TM—H and X—H bond lengths obtained with various methods

The mean difference (MD) and mean absolute difference (MAD) between the neutron bond lengths and the X-ray bond lengths were calculated for the X—H and TM—H bonds (Fig. 6). Combined standard deviation (c.s.d.) averaged over the bond lengths was used as a measure for uncertainty of MD and MAD and was calculated according to the formula

where σ_X and σ_N are the estimated standard deviations of the X-ray and the neutron bond lengths, respectively. Aside from the plots, MD, MAD, MD/c.s.d. and MAD/c.s.d. values averaged for the X—H and TM—H bonds in all the structures are given in Tables 6 and 7. The two-tailed Welch's t-test (Welch, 1947) was employed to assess the statistical significance of these differences.

Table 6
MD, MAD, MD/c.s.d. and MAD/c.s.d. values calculated between the neutron and the X-ray/optimized bond lengths averaged for X—H bonds in all the structures

Bold: statistically significant. Italics: not significant.

Method	MD (Å)	MAD (Å)	MD/c.s.d.	MAD/c.s.d.	Mean c.s.d. (Å)
IAM	−0.121	0.122	−5.12	5.15	0.046
IAM_NoMoRe	−0.119	0.120	−3.98	4.00	0.039
IAM_SHADE3	−0.127	0.127	−4.93	4.95	0.031
IAM_0_HADPs	−0.134	0.135	−5.51	5.54	0.030
HAR	0.004	0.027	0.08	0.85	0.034
HAR_NoMoRe	0.005	0.032	0.03	0.89	0.038
HAR_NoMoRe_1	0.005	0.028	0.04	0.83	0.037
HAR_SHADE3	0.001	0.031	−0.01	0.92	0.035
HAR_SHADE3_1	0.000	0.035	−0.02	0.97	0.036
HAR_0_HADPs	0.003	0.042	0.00	1.47	0.030
Optimized	−0.001	0.014	−0.19	1.01	0.016

Table 7
MD, MAD, MD/c.s.d. and MAD/c.s.d. values calculated between the neutron and the X-ray/optimized bond lengths averaged for the TM—H bonds in all the structures

Since there are only 15 TM—H bond lengths in total, no statistical tests were performed on the averaged values.

Method	MD (Å)	MAD (Å)	MD/c.s.d.	MAD/c.s.d.	Mean c.s.d. (Å)
IAM	−0.028	0.046	−1.24	1.97	0.037
IAM_NoMoRe	−0.028	0.039	−1.25	1.65	0.039
IAM_SHADE3	−0.030	0.039	−1.44	1.76	0.034
IAM_0_HADPs	−0.023	0.038	−1.31	1.71	0.028
HAR	0.031	0.036	0.62	0.97	0.033
HAR_NoMoRe	0.025	0.043	0.29	1.31	0.038
HAR_NoMoRe_1	0.026	0.042	0.37	1.29	0.038
HAR_SHADE3	0.026	0.042	0.32	1.32	0.036
HAR_SHADE3_1	0.030	0.045	0.38	1.26	0.038
HAR_0_HADPs	0.032	0.052	0.55	1.64	0.031
Optimized	−0.005	0.017	−0.04	1.56	0.012

Figure 6 MAD between the X-ray/geometry-optimized and neutron values of the X—H and TM—H bond lengths with the c.s.d. averaged for the X—H/TM—H bonds in each structure as error bars. The X-ray values were obtained with various refinement methods. The structures are ordered according to their position in the X-ray (HAR)–neutron data- and refinement-quality ranking from best to worst.

The results indicate that tweaking HAR using more sophisticated methods for describing hydrogen thermal vibrations has minimal impact on the X—H and TM—H bond lengths in the investigated cases. As shown in Fig. 6, MAD between the HAR and the neutron bond lengths is fairly consistent across different hydrogen ADP estimation methods. Even setting hydrogen ADPs to 0 (IAM_0_HADPs/HAR_0_HADPs) does not significantly alter the X—H or TM—H bond lengths compared with conventional IAM/HAR, although some variability exists depending on the structure. MAD plots in Fig. 6 show that in the case of X—H bond lengths, the IAM values of MAD are consistently higher than 0.1 Å, with little variability related to different methods of estimating hydrogen ADPs. HAR generally yields lower MAD values for X—H bond lengths compared with IAM. Moreover, MAD obtained with HAR is the lowest for the structures from the top of the ranking and tends to increase with decreasing quality. For KCPTCR, pruning reflections has a minor effect on MAD for both HAR and IAM refinements.

For the TM—H bond lengths obtained with various HAR versions, it can also be observed that MAD tends to increase with lower position in the ranking and for some structures MAD is slightly higher than for the X—H bond lengths. Surprisingly, IAM yields lower MAD values for TM—H bond lengths compared with X—H bond lengths and, on average, MAD values are only slightly higher than those for HAR. For KCPTCR_std and KCPTCR_max, MAD is relatively consistent across various IAM and HAR types, although conventional HAR provides the best agreement of Cr—H bond lengths with the neutron structure.

The findings summarized in Tables 6 and 7 confirm the observations in the previous paragraph. All types of IAM, irrespective of the method of hydrogen thermal motion treatment, underestimate the X—H bond lengths in the investigated structures by on average 0.012–0.013 Å. In the case where all the variants of HAR and the geometry-optimized structure, MD is very close to 0. However, for HAR and HAR_NoMoRe(_1), MD is slightly different from 0 but still statistically significant. MAD values in these cases are significantly different from 0 but much lower compared with IAM. Geometry optimization results in the lowest MAD (0.014 Å). MAD is twice as high for HAR (0.027 Å) and HAR_NoMoRe_1 (0.028 Å). MAD increases slightly for HAR_NoMoRe (0.032 Å) and HAR_SHADE3(_1) (0.031 Å (0.035 Å), and finally for HAR_0_HADPs (0.042 Å) it is still much lower than in the case of IAM. The differences in MAD for X—H bond lengths for various types of IAM are quite small and the highest MAD is attained for IAM_0_HADPs.

Unfortunately, for TM—H bond lengths, statistical testing is impossible due to the small sample size of only 15 bonds. In this case, geometry optimization, which closely aligns with neutron values, slightly underestimates the bond lengths (MD = −0.005 Å and MAD = 0.017 Å). IAM tends to underestimate the TM—H bond lengths (MD ranging from −0.023 to −0.030 Å), resulting in MAD values of 0.038–0.046 Å, similar to what HAR achieves for X—H bond lengths. HAR, conversely, generally overestimates TM—H bond lengths (MD equal to 0.025–0.032 Å). The divergence of HAR values from neutron values, as estimated by MAD, has a similar range to IAM. However, in HAR the lowest MAD is obtained with standard HAR (0.036 Å) and the highest with HAR_0_HADPs (0.052 Å). In the case of IAM, IAM_0_HADPs results in the lowest MAD (0.038 Å) and standard IAM yields the highest MAD (0.046 Å). In summary, for the studied compounds, HAR performs slightly worse for TM—H bond lengths compared with the general case. The IAM performance for TM—H bond lengths is slightly worse than that of HAR and it appears to improve after using SHADE3 or NoMoRe, unlike the HAR performance for TM—H bond lengths. These conclusions are based on quite a small set of structures and the good agreement between the neutron and IAM TM—H bond lengths could be a coincidence. The role of high data quality, crucial for determining hydrogen positions with HAR in typical X—H bonds, seems to be even more critical for TM—H bond lengths, whereas this might not be an issue for IAM, perhaps accidentally.

3. Conclusions

This study aimed to combine HAR with sophisticated methods of estimating anisotropic thermal motions of hydrogen atoms – NoMoRe and SHADE3 – for seven X-ray datasets of TM/metalloid hydrides, with neutron structures serving as benchmarks. The primary objective was to investigate whether a more accurate estimation of hydrogen ADPs could enhance the positions of hydrogen atoms obtained from HAR, especially near heavy metals. The second goal was to assess the discrepancies between the thermal ellipsoids of hydrogen atoms obtained with various methods. Anisotropic HAR was feasible for only four structures. Neutron data were collected at the same temperature as the X-ray data for just two structures, one of which allowed anisotropic HAR. For one structure, a high-resolution X-ray dataset was collected and the neutron experiment was performed at a similar temperature, which enabled an examination of how data resolution affected atomic positions and thermal parameters.

The first observation regarding hydrogen ADPs is that, compared with SHADE3, NoMoRe yields hydrogen thermal ellipsoids in better agreement with those refined by HAR and this agreement correlates with the data-refinement quality ranking of the structure. Similarly, when comparing neutron hydrogen ADPs to those estimated by NoMoRe or SHADE3, the former results in smaller discrepancies with neutron ellipsoids and the corresponding S₁₂ values are strongly dependent on the specific structure. In comparisons between the neutron and the HAR hydrogen ADPs made for the only two structures for which it was feasible (GOJNIF and KCPTCR), a high discrepancy was also observed. For KCPTCR (standard resolution) averaged S₁₂ was slightly lower than for KCPTCR (high resolution) and significantly lower than for GOJNIF. Nonetheless, considering the high estimated error values of averaged S₁₂, these differences fall within the margin of error. As expected, NoMoRe yields hydrogen ADPs with the best agreement with neutron hydrogen ADPs, SHADE3 lags slightly behind, and HAR results in the most divergent hydrogen ADPs. Non-hydrogen ADPs are almost unaffected by hydrogen ADPs, even when those values are obviously erroneous (e.g. fixed at 0). Hydrogen ADPs obtained from HAR with high-resolution X-ray data are slightly more divergent from neutron hydrogen ADPs than in the case of standard-resolution X-ray data. It can be concluded that the information used by HAR to model hydrogen ADPs is mostly low-resolution data, with high-resolution data primarily introducing noise. The effect of data resolution on non-hydrogen atom ADPs differs for HAR and IAM. In HAR, using the high-resolution part of the data makes non-hydrogen ADPs only slightly more similar to neutron ones, whereas in IAM, it makes non-hydrogen ADPs much more similar to neutron ones. It appears that high-resolution X-ray data are needed to improve the description of thermal motion of non-hydrogen atoms with IAM, while standard resolution suffices for HAR.

The second issue addressed in this study was the impact of different methods of describing hydrogen thermal vibrations of X—H and, in particular, TM—H bond lengths. While there was some variability in X—H/TM—H bond lengths due to different hydrogen thermal motion estimation methods for individual structures, on average, the method of obtaining ADPs did not significantly influence hydrogen atom positions, even when the ADPs were set to 0 in IAM or HAR. In the case of IAM, the resulting average X—H bond lengths were very similar for all seven structures and they were underestimated by on average 0.121–0.134 Å. For HAR, discrepancies with mean neutron X—H bond lengths tended to increase with deteriorating position of the structure in the joint data-refinement quality X-ray–neutron ranking. HAR performed much better than IAM for X—H bond lengths, with discrepancies from neutron bond lengths varying depending on the hydrogen thermal motion treatment method, ranging from the lowest MAD in conventional HAR (0.027 Å) to slightly higher MAD in HAR_0_HADPs (0.042 Å). Surprisingly, IAM performed better for TM—H bond lengths, with average discrepancies from neutron bond lengths ranging from 0.038 Å (IAM_0_HADPs) to 0.046 Å (IAM). The IAM performance in terms of TM—H bond lengths was notably better for the structures with the worst position in the data and refinement quality ranking. In comparison, HAR yielded similar levels of discrepancy with neutron TM—H bonds as IAM, with MAD ranging from 0.036 Å (HAR) to 0.052 Å (HAR_0_HADPs). Note that geometry optimization resulted in high agreement with neutron positions, both for all X—H bond lengths (MAD = 0.014 Å) and for specifically TM—H bond lengths (MAD = 0.017 Å).

In conclusion, applying more precise and much more costly methods to describe hydrogen thermal motions did not improve hydrogen position determination in HAR. On the contrary, conventional HAR used to refine both hydrogen positions and thermal motions slightly outperformed HAR during which hydrogen thermal motions were fixed at the values estimated by sophisticated techniques such as NoMoRe and SHADE3. Nevertheless, this scientific problem certainly deserves more in-depth investigation.

Supporting information

Computing details

(GOJNIF_HAR_0_HADPs)

Crystal data

C39H62InN4NiP3	Dx = 1.415 Mg m^−3
Mr = 853.39	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 9537 reflections
a = 12.2127 (4) Å	θ = 2.3–36.4°
b = 14.5402 (5) Å	µ = 1.20 mm^−1
c = 22.5601 (8) Å	T = 100 K
V = 4006.1 (2) Å^3	Block, gold
Z = 4	0.14 × 0.08 × 0.06 mm
F(000) = 105.781

Data collection

Bruker Photon-II CMOS diffractometer	18741 reflections with I ≥ 2u(I)
φ and ω scans	Rint = 0.036
Absorption correction: multi-scan SADABS. R.Blessing, 1995	θmax = 36.4°, θmin = 2.3°
Tmin = 0.701, Tmax = 0.747	h = −20→20
237431 measured reflections	k = −24→24
19473 independent reflections	l = −37→37

Refinement

Refinement on F^2	0 constraints
Least-squares matrix: full	Only H-atom coordinates refined
R[F^2 > 2σ(F^2)] = 0.021	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.078	(Δ/σ)max = 0.001
S = 0.69	Δρmax = 0.32 e Å^−3
19473 reflections	Δρmin = −0.99 e Å^−3
619 parameters	Absolute structure: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
0 restraints	Absolute structure parameter: 0.004 (5)

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

	x	y	z	Uiso*/Ueq
Ni1	0.755794 (12)	0.598667 (10)	0.856158 (7)	0.00973 (3)
H1A	0.7244 (17)	0.5612 (15)	0.9258 (9)	0.000000
H1B	0.7516 (17)	0.6221 (15)	0.9292 (9)	0.000000
In1	0.798245 (6)	0.580828 (5)	0.749329 (3)	0.00865 (2)
P1	0.91843 (2)	0.52226 (2)	0.864349 (13)	0.00966 (5)
P2	0.59903 (2)	0.52856 (2)	0.829183 (13)	0.00973 (5)
P3	0.75364 (3)	0.75010 (2)	0.835663 (12)	0.00939 (4)
N1	0.96175 (7)	0.53390 (7)	0.74724 (5)	0.01104 (14)
N2	0.67674 (9)	0.48674 (7)	0.72031 (4)	0.01165 (16)
N3	0.78418 (9)	0.71637 (7)	0.71622 (4)	0.01086 (15)
N4	0.83414 (8)	0.56330 (7)	0.64680 (4)	0.00916 (14)
C1	0.95349 (9)	0.57155 (7)	0.64338 (5)	0.00953 (15)
C2	1.00508 (10)	0.59713 (9)	0.59111 (5)	0.01339 (18)
H2A	0.9635 (13)	0.6143 (11)	0.5554 (7)	0.000000
C3	1.11903 (11)	0.60875 (9)	0.58826 (6)	0.0150 (2)
H3A	1.1648 (15)	0.6210 (13)	0.5471 (7)	0.000000
C4	1.18058 (10)	0.59547 (9)	0.63983 (6)	0.01458 (19)
H4A	1.2641 (13)	0.6076 (11)	0.6377 (7)	0.000000
C5	1.12988 (10)	0.57046 (9)	0.69278 (5)	0.01301 (18)
H5A	1.1850 (16)	0.5651 (13)	0.7349 (8)	0.000000
C6	1.01529 (10)	0.55737 (8)	0.69636 (5)	0.01010 (17)
C7	1.01955 (10)	0.53667 (9)	0.80305 (5)	0.01191 (18)
H7A	1.0641 (13)	0.5966 (11)	0.8137 (7)	0.000000
H7B	1.0918 (15)	0.4849 (12)	0.8011 (7)	0.000000
C8	0.99537 (11)	0.56222 (9)	0.93123 (5)	0.01450 (19)
H8A	0.9835 (15)	0.6403 (13)	0.9306 (8)	0.000000
C9	0.91100 (10)	0.39466 (8)	0.87154 (6)	0.01448 (19)
H9A	0.8490 (14)	0.3821 (13)	0.9077 (7)	0.000000
C10	1.12048 (12)	0.55060 (12)	0.93058 (7)	0.0227 (3)
H10A	1.1499 (16)	0.4685 (14)	0.9324 (8)	0.000000
H10B	1.1541 (13)	0.5837 (11)	0.8967 (7)	0.000000
H10C	1.1561 (16)	0.5756 (14)	0.9845 (9)	0.000000
C11	0.94557 (16)	0.52140 (13)	0.98765 (6)	0.0265 (3)
H11A	1.0043 (14)	0.5499 (13)	1.0236 (8)	0.000000
H11B	0.8601 (13)	0.5341 (12)	0.9944 (7)	0.000000
H11C	0.9654 (15)	0.4443 (12)	0.9891 (7)	0.000000
C12	0.86437 (13)	0.35251 (9)	0.81442 (6)	0.0191 (2)
H12A	0.8582 (14)	0.2802 (12)	0.8228 (7)	0.000000
H12B	0.7822 (14)	0.3920 (13)	0.8025 (8)	0.000000
H12C	0.9247 (14)	0.3579 (12)	0.7807 (7)	0.000000
C13	1.01669 (13)	0.34492 (11)	0.88741 (8)	0.0242 (3)
H13A	1.0162 (14)	0.2730 (12)	0.8987 (7)	0.000000
H13B	1.0889 (14)	0.3649 (12)	0.8618 (7)	0.000000
H13C	1.0588 (15)	0.3643 (12)	0.9270 (7)	0.000000
C14	0.78942 (9)	0.47291 (7)	0.63335 (5)	0.01020 (16)
C15	0.82593 (10)	0.42283 (9)	0.58486 (5)	0.01245 (17)
H15A	0.8935 (15)	0.4560 (13)	0.5554 (8)	0.000000
C16	0.78534 (11)	0.33508 (9)	0.57252 (6)	0.0157 (2)
H16A	0.8118 (14)	0.2971 (12)	0.5337 (7)	0.000000
C17	0.70742 (11)	0.29751 (9)	0.61056 (6)	0.0162 (2)
H17A	0.6707 (15)	0.2273 (13)	0.5969 (8)	0.000000
C18	0.67030 (11)	0.34629 (9)	0.65972 (6)	0.01473 (19)
H18A	0.6169 (14)	0.3114 (12)	0.6898 (7)	0.000000
C19	0.70933 (9)	0.43559 (8)	0.67272 (5)	0.01066 (16)
C20	0.60332 (10)	0.44844 (8)	0.76429 (5)	0.01226 (17)
H20A	0.6198 (15)	0.3760 (12)	0.7836 (8)	0.000000
H20B	0.5220 (13)	0.4408 (12)	0.7434 (7)	0.000000
C21	0.53642 (10)	0.45616 (9)	0.88806 (5)	0.01363 (19)
H21A	0.4654 (14)	0.4161 (13)	0.8693 (7)	0.000000
C22	0.48067 (9)	0.60412 (9)	0.80772 (5)	0.01273 (18)
H22A	0.4859 (14)	0.6595 (12)	0.8402 (7)	0.000000
C23	0.61419 (12)	0.38126 (11)	0.91006 (6)	0.0204 (2)
H23A	0.5666 (15)	0.3404 (12)	0.9426 (7)	0.000000
H23B	0.6422 (14)	0.3323 (12)	0.8780 (7)	0.000000
H23C	0.6926 (16)	0.4200 (13)	0.9360 (8)	0.000000
C24	0.49899 (12)	0.51677 (10)	0.93996 (6)	0.0187 (2)
H24A	0.4354 (16)	0.5793 (14)	0.9243 (8)	0.000000
H24B	0.4538 (14)	0.4749 (12)	0.9719 (7)	0.000000
H24C	0.5624 (14)	0.5525 (12)	0.9646 (7)	0.000000
C25	0.49936 (11)	0.64734 (10)	0.74673 (7)	0.01745 (19)
H25A	0.4321 (14)	0.6971 (12)	0.7366 (7)	0.000000
H25B	0.5753 (13)	0.6754 (11)	0.7367 (7)	0.000000
H25C	0.4997 (14)	0.5910 (12)	0.7135 (7)	0.000000
C26	0.36782 (11)	0.55810 (11)	0.80854 (6)	0.0176 (2)
H26A	0.3036 (14)	0.6088 (12)	0.7971 (7)	0.000000
H26B	0.3681 (14)	0.5024 (11)	0.7801 (7)	0.000000
H26C	0.3400 (15)	0.5180 (13)	0.8480 (7)	0.000000
C27	0.77569 (10)	0.64133 (8)	0.62084 (5)	0.01049 (17)
C28	0.74244 (12)	0.64009 (8)	0.56206 (5)	0.01472 (19)
H28A	0.7512 (16)	0.5693 (13)	0.5388 (8)	0.000000
C29	0.69219 (13)	0.71640 (10)	0.53612 (6)	0.0185 (2)
H29A	0.6685 (13)	0.7124 (11)	0.4932 (7)	0.000000
C30	0.67558 (12)	0.79459 (9)	0.57063 (6)	0.0171 (2)
H30A	0.6348 (16)	0.8605 (14)	0.5438 (8)	0.000000
C31	0.70545 (11)	0.79585 (8)	0.63009 (5)	0.01365 (18)
H31A	0.6886 (13)	0.8510 (11)	0.6548 (7)	0.000000
C32	0.75548 (10)	0.71935 (8)	0.65747 (5)	0.01058 (16)
C33	0.74788 (10)	0.78795 (7)	0.75560 (5)	0.01177 (16)
H33A	0.6602 (14)	0.8074 (12)	0.7473 (8)	0.000000
H33B	0.7982 (12)	0.8508 (12)	0.7535 (7)	0.000000
C34	0.62768 (10)	0.80860 (8)	0.86330 (5)	0.01212 (17)
H34A	0.5633 (14)	0.7822 (12)	0.8355 (7)	0.000000
C35	0.86864 (10)	0.82268 (8)	0.86211 (6)	0.01360 (18)
H35A	0.8511 (13)	0.8906 (12)	0.8482 (7)	0.000000
C36	0.63050 (11)	0.91398 (9)	0.86001 (6)	0.0164 (2)
H36A	0.6580 (13)	0.9363 (11)	0.8210 (7)	0.000000
H36B	0.5464 (14)	0.9348 (12)	0.8686 (7)	0.000000
H36C	0.6793 (16)	0.9424 (13)	0.9009 (8)	0.000000
C37	0.59237 (12)	0.77684 (10)	0.92545 (6)	0.0182 (2)
H37A	0.5083 (14)	0.8042 (13)	0.9327 (8)	0.000000
H37B	0.6123 (13)	0.7113 (11)	0.9358 (7)	0.000000
H37C	0.6489 (13)	0.8014 (12)	0.9555 (7)	0.000000
C38	0.97438 (11)	0.79003 (10)	0.83210 (6)	0.0173 (2)
H38A	1.0317 (14)	0.8407 (11)	0.8344 (7)	0.000000
H38B	0.9913 (14)	0.7232 (12)	0.8532 (7)	0.000000
H38C	0.9638 (15)	0.7759 (13)	0.7812 (8)	0.000000
C39	0.88000 (12)	0.82434 (10)	0.92962 (6)	0.0184 (2)
H39A	0.9585 (16)	0.8568 (13)	0.9503 (8)	0.000000
H39B	0.8149 (15)	0.8679 (12)	0.9514 (7)	0.000000
H39C	0.8751 (15)	0.7527 (13)	0.9477 (7)	0.000000

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.00899 (5)	0.00842 (5)	0.01178 (6)	−0.00032 (4)	0.00040 (4)	0.00001 (4)
H1A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H1B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
In1	0.00886 (3)	0.00814 (3)	0.00895 (3)	0.000085 (18)	0.00013 (2)	−0.00011 (2)
P1	0.01033 (11)	0.00983 (11)	0.00884 (11)	0.00072 (9)	−0.00064 (8)	0.00055 (8)
P2	0.00907 (10)	0.01103 (11)	0.00910 (10)	−0.00187 (9)	0.00045 (8)	−0.00029 (9)
P3	0.01131 (11)	0.00787 (10)	0.00898 (10)	−0.00032 (9)	−0.00060 (9)	−0.00082 (8)
N1	0.0097 (3)	0.0139 (4)	0.0095 (3)	0.0009 (3)	0.0002 (3)	0.0013 (3)
N2	0.0119 (4)	0.0124 (4)	0.0106 (4)	−0.0020 (3)	0.0015 (3)	−0.0026 (3)
N3	0.0148 (4)	0.0091 (3)	0.0087 (3)	0.0014 (3)	−0.0004 (3)	0.0002 (3)
N4	0.0110 (3)	0.0092 (3)	0.0073 (3)	0.0009 (3)	−0.0012 (3)	0.0000 (3)
C1	0.0098 (4)	0.0096 (4)	0.0093 (4)	0.0005 (3)	0.0020 (3)	0.0001 (3)
C2	0.0149 (4)	0.0141 (4)	0.0111 (4)	−0.0001 (4)	0.0033 (3)	0.0000 (3)
H2A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C3	0.0151 (5)	0.0162 (5)	0.0137 (5)	−0.0007 (4)	0.0039 (4)	0.0009 (4)
H3A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C4	0.0117 (4)	0.0157 (4)	0.0164 (5)	−0.0010 (4)	0.0035 (4)	0.0012 (4)
H4A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C5	0.0105 (4)	0.0157 (5)	0.0128 (4)	0.0001 (3)	0.0004 (3)	0.0008 (4)
H5A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C6	0.0098 (4)	0.0110 (4)	0.0094 (4)	0.0006 (3)	0.0014 (3)	0.0004 (3)
C7	0.0111 (4)	0.0142 (4)	0.0105 (4)	0.0007 (4)	−0.0001 (3)	0.0001 (3)
H7A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H7B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C8	0.0157 (5)	0.0167 (5)	0.0112 (4)	−0.0010 (4)	−0.0023 (4)	−0.0005 (4)
H8A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C9	0.0161 (5)	0.0111 (4)	0.0163 (5)	0.0015 (4)	−0.0003 (4)	0.0027 (4)
H9A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C10	0.0163 (5)	0.0298 (7)	0.0218 (6)	0.0005 (5)	−0.0075 (5)	−0.0035 (5)
H10A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H10B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H10C	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C11	0.0339 (8)	0.0351 (8)	0.0105 (5)	−0.0097 (7)	0.0003 (5)	0.0009 (5)
H11A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H11B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H11C	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C12	0.0257 (6)	0.0119 (5)	0.0198 (5)	−0.0001 (4)	−0.0019 (5)	−0.0027 (4)
H12A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H12B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H12C	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C13	0.0201 (6)	0.0152 (5)	0.0372 (8)	0.0050 (5)	−0.0055 (6)	0.0058 (5)
H13A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H13B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H13C	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C14	0.0130 (4)	0.0088 (4)	0.0088 (4)	0.0017 (3)	−0.0002 (3)	−0.0013 (3)
C15	0.0153 (4)	0.0126 (4)	0.0095 (4)	0.0001 (4)	0.0007 (3)	−0.0017 (3)
H15A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C16	0.0206 (5)	0.0130 (4)	0.0135 (4)	−0.0010 (4)	0.0012 (4)	−0.0055 (4)
H16A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C17	0.0182 (5)	0.0131 (4)	0.0173 (5)	−0.0033 (4)	0.0001 (4)	−0.0049 (4)
H17A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C18	0.0146 (4)	0.0120 (4)	0.0175 (5)	−0.0027 (4)	0.0009 (4)	−0.0039 (4)
H18A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C19	0.0109 (4)	0.0111 (4)	0.0100 (4)	−0.0006 (3)	0.0001 (3)	−0.0025 (3)
C20	0.0108 (4)	0.0135 (4)	0.0125 (4)	−0.0034 (3)	0.0018 (3)	−0.0016 (3)
H20A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H20B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C21	0.0135 (4)	0.0164 (5)	0.0110 (4)	−0.0036 (4)	0.0009 (3)	0.0011 (4)
H21A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C22	0.0099 (4)	0.0158 (4)	0.0125 (4)	0.0003 (4)	0.0009 (3)	−0.0022 (4)
H22A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C23	0.0214 (6)	0.0217 (6)	0.0180 (5)	0.0003 (5)	0.0031 (4)	0.0066 (4)
H23A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H23B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H23C	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C24	0.0247 (6)	0.0215 (6)	0.0099 (4)	−0.0056 (5)	0.0026 (4)	−0.0014 (4)
H24A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H24B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H24C	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C25	0.0170 (5)	0.0196 (5)	0.0157 (5)	0.0026 (4)	−0.0013 (4)	0.0033 (5)
H25A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H25B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H25C	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C26	0.0108 (4)	0.0221 (6)	0.0198 (5)	−0.0021 (4)	−0.0013 (4)	−0.0028 (4)
H26A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H26B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H26C	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C27	0.0149 (4)	0.0092 (4)	0.0074 (4)	0.0020 (3)	−0.0006 (3)	0.0004 (3)
C28	0.0214 (5)	0.0128 (4)	0.0100 (4)	0.0038 (4)	−0.0025 (4)	−0.0014 (3)
H28A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C29	0.0274 (6)	0.0175 (5)	0.0105 (4)	0.0084 (5)	−0.0061 (4)	−0.0003 (4)
H29A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C30	0.0241 (6)	0.0160 (5)	0.0111 (4)	0.0084 (4)	−0.0032 (4)	0.0009 (4)
H30A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C31	0.0177 (5)	0.0120 (4)	0.0112 (4)	0.0044 (4)	−0.0005 (4)	0.0006 (3)
H31A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C32	0.0125 (4)	0.0093 (4)	0.0099 (4)	0.0014 (3)	−0.0009 (3)	0.0003 (3)
C33	0.0163 (4)	0.0086 (3)	0.0104 (4)	0.0013 (3)	0.0004 (4)	−0.0006 (3)
H33A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H33B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C34	0.0146 (4)	0.0114 (4)	0.0104 (4)	0.0010 (3)	0.0002 (3)	−0.0008 (3)
H34A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C35	0.0156 (4)	0.0108 (4)	0.0144 (5)	−0.0019 (4)	−0.0005 (4)	−0.0021 (4)
H35A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C36	0.0202 (5)	0.0120 (4)	0.0169 (5)	0.0029 (4)	0.0012 (4)	−0.0010 (4)
H36A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H36B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H36C	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C37	0.0242 (6)	0.0168 (5)	0.0137 (5)	−0.0008 (5)	0.0043 (4)	−0.0010 (4)
H37A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H37B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H37C	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C38	0.0160 (5)	0.0192 (5)	0.0167 (5)	−0.0046 (4)	0.0015 (4)	−0.0034 (4)
H38A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H38B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H38C	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C39	0.0194 (5)	0.0207 (5)	0.0151 (5)	−0.0033 (5)	−0.0032 (4)	−0.0041 (4)
H39A	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H39B	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H39C	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000

Geometric parameters (Å, º)

Ni1—H1A	1.71 (2)	C14—C19	1.4282 (16)
Ni1—H1B	1.68 (2)	C15—H15A	1.164 (18)
Ni1—In1	2.4788 (2)	C15—C16	1.3968 (18)
Ni1—P1	2.2834 (3)	C16—H16A	1.086 (17)
Ni1—P2	2.2527 (3)	C16—C17	1.3931 (19)
Ni1—P3	2.2501 (3)	C17—H17A	1.156 (18)
H1A—H1B	0.95 (3)	C17—C18	1.3922 (18)
In1—N1	2.1108 (9)	C18—H18A	1.070 (17)
In1—N2	2.1218 (10)	C18—C19	1.4139 (17)
In1—N3	2.1146 (10)	C20—H20A	1.157 (18)
In1—N4	2.3681 (10)	C20—H20B	1.105 (16)
P1—C7	1.8658 (12)	C21—H21A	1.128 (18)
P1—C8	1.8702 (13)	C21—C23	1.528 (2)
P1—C9	1.8645 (13)	C21—C24	1.5353 (19)
P2—C20	1.8716 (12)	C22—H22A	1.090 (17)
P2—C21	1.8593 (12)	C22—C25	1.5299 (19)
P2—C22	1.8791 (12)	C22—C26	1.5322 (18)
P3—C33	1.8894 (12)	C23—H23A	1.110 (17)
P3—C34	1.8651 (12)	C23—H23B	1.070 (17)
P3—C35	1.8553 (12)	C23—H23C	1.256 (19)
N1—C6	1.3644 (15)	C24—H24A	1.25 (2)
N1—C7	1.4440 (16)	C24—H24B	1.093 (17)
N2—C19	1.3655 (15)	C24—H24C	1.085 (17)
N2—C20	1.4487 (15)	C25—H25A	1.118 (17)
N3—C32	1.3718 (14)	C25—H25B	1.038 (16)
N3—C33	1.4385 (15)	C25—H25C	1.110 (17)
N4—C1	1.4645 (15)	C26—H26A	1.107 (17)
N4—C14	1.4551 (15)	C26—H26B	1.033 (16)
N4—C27	1.4627 (14)	C26—H26C	1.117 (17)
C1—C2	1.3879 (16)	C27—C28	1.3871 (16)
C1—C6	1.4284 (16)	C27—C32	1.4250 (16)
C2—H2A	0.984 (15)	C28—H28A	1.161 (18)
C2—C3	1.4034 (18)	C28—C29	1.3965 (18)
C3—H3A	1.098 (17)	C29—H29A	1.013 (16)
C3—C4	1.3984 (18)	C29—C30	1.3928 (19)
C4—H4A	1.036 (16)	C30—H30A	1.238 (19)
C4—C5	1.3938 (17)	C30—C31	1.3903 (18)
C5—H5A	1.168 (18)	C31—H31A	0.998 (16)
C5—C6	1.4147 (17)	C31—C32	1.4113 (16)
C7—H7A	1.056 (16)	C33—H33A	1.124 (17)
C7—H7B	1.161 (18)	C33—H33B	1.102 (17)
C8—H8A	1.144 (18)	C34—H34A	1.077 (16)
C8—C10	1.537 (2)	C34—C36	1.5345 (18)
C8—C11	1.530 (2)	C34—C37	1.5380 (18)
C9—H9A	1.128 (17)	C35—H35A	1.059 (17)
C9—C12	1.5365 (19)	C35—C38	1.5335 (19)
C9—C13	1.5223 (19)	C35—C39	1.5296 (18)
C10—H10A	1.25 (2)	C36—H36A	0.997 (16)
C10—H10B	0.993 (15)	C36—H36B	1.088 (17)
C10—H10C	1.34 (2)	C36—H36C	1.174 (18)
C11—H11A	1.160 (18)	C37—H37A	1.113 (17)
C11—H11B	1.071 (16)	C37—H37B	1.011 (16)
C11—H11C	1.148 (18)	C37—H37C	1.031 (16)
C12—H12A	1.072 (18)	C38—H38A	1.018 (17)
C12—H12B	1.187 (18)	C38—H38B	1.101 (17)
C12—H12C	1.061 (16)	C38—H38C	1.173 (18)
C13—H13A	1.076 (18)	C39—H39A	1.166 (19)
C13—H13B	1.094 (17)	C39—H39B	1.129 (18)
C13—H13C	1.068 (17)	C39—H39C	1.120 (18)
C14—C15	1.3877 (16)
H1B—Ni1—H1A	32.5 (9)	C15—C14—N4	121.18 (10)
In1—Ni1—H1A	155.3 (7)	C19—C14—N4	118.08 (9)
In1—Ni1—H1B	168.3 (7)	C19—C14—C15	120.71 (10)
P1—Ni1—H1A	88.0 (7)	H15A—C15—C14	117.4 (9)
P1—Ni1—H1B	92.6 (7)	C16—C15—C14	121.50 (11)
P1—Ni1—In1	81.131 (9)	C16—C15—H15A	121.1 (9)
P2—Ni1—H1A	85.0 (7)	H16A—C16—C15	121.4 (9)
P2—Ni1—H1B	109.3 (7)	C17—C16—C15	118.54 (11)
P2—Ni1—In1	82.400 (9)	C17—C16—H16A	120.1 (9)
P2—Ni1—P1	122.750 (13)	H17A—C17—C16	116.6 (9)
P3—Ni1—H1A	119.9 (7)	C18—C17—C16	120.89 (11)
P3—Ni1—H1B	90.2 (7)	C18—C17—H17A	122.3 (9)
P3—Ni1—In1	84.552 (9)	H18A—C18—C17	117.6 (9)
P3—Ni1—P1	120.196 (13)	C19—C18—C17	121.55 (12)
P3—Ni1—P2	112.170 (13)	C19—C18—H18A	120.6 (9)
H1B—H1A—Ni1	72.5 (19)	C14—C19—N2	118.79 (10)
H1A—H1B—Ni1	75.0 (19)	C18—C19—N2	124.40 (11)
N1—In1—Ni1	104.68 (3)	C18—C19—C14	116.80 (10)
N2—In1—Ni1	102.78 (3)	N2—C20—P2	108.29 (8)
N2—In1—N1	116.51 (4)	H20A—C20—P2	106.1 (9)
N3—In1—Ni1	103.23 (3)	H20A—C20—N2	120.0 (9)
N3—In1—N1	111.73 (4)	H20B—C20—P2	111.7 (9)
N3—In1—N2	115.79 (4)	H20B—C20—N2	107.7 (9)
N4—In1—Ni1	178.59 (2)	H20B—C20—H20A	103.0 (13)
N4—In1—N1	76.60 (4)	H21A—C21—P2	109.9 (9)
N4—In1—N2	76.04 (4)	C23—C21—P2	112.34 (9)
N4—In1—N3	76.72 (3)	C23—C21—H21A	103.5 (9)
C7—P1—Ni1	117.46 (4)	C24—C21—P2	110.01 (9)
C8—P1—Ni1	110.56 (4)	C24—C21—H21A	110.7 (9)
C8—P1—C7	103.33 (6)	C24—C21—C23	110.27 (11)
C9—P1—Ni1	116.67 (4)	H22A—C22—P2	102.4 (9)
C9—P1—C7	102.03 (6)	C25—C22—P2	110.93 (8)
C9—P1—C8	105.27 (6)	C25—C22—H22A	107.0 (9)
C20—P2—Ni1	117.98 (4)	C26—C22—P2	115.69 (10)
C21—P2—Ni1	114.38 (4)	C26—C22—H22A	111.5 (9)
C21—P2—C20	102.58 (5)	C26—C22—C25	108.93 (10)
C22—P2—Ni1	117.31 (4)	H23A—C23—C21	105.8 (9)
C22—P2—C20	100.60 (6)	H23B—C23—C21	117.0 (9)
C22—P2—C21	101.46 (6)	H23B—C23—H23A	105.0 (13)
C33—P3—Ni1	118.81 (3)	H23C—C23—C21	107.8 (9)
C34—P3—Ni1	112.78 (4)	H23C—C23—H23A	109.3 (12)
C34—P3—C33	98.98 (5)	H23C—C23—H23B	111.6 (13)
C35—P3—Ni1	118.80 (4)	H24A—C24—C21	112.8 (9)
C35—P3—C33	99.78 (6)	H24B—C24—C21	109.5 (9)
C35—P3—C34	104.92 (5)	H24B—C24—H24A	106.1 (13)
C6—N1—In1	113.03 (8)	H24C—C24—C21	116.9 (9)
C7—N1—In1	115.72 (7)	H24C—C24—H24A	103.9 (13)
C7—N1—C6	119.50 (9)	H24C—C24—H24B	106.8 (12)
C19—N2—In1	112.95 (8)	H25A—C25—C22	109.9 (9)
C20—N2—In1	117.99 (7)	H25B—C25—C22	119.4 (9)
C20—N2—C19	120.64 (10)	H25B—C25—H25A	110.9 (13)
C32—N3—In1	113.05 (7)	H25C—C25—C22	107.7 (9)
C33—N3—In1	118.76 (7)	H25C—C25—H25A	110.0 (12)
C33—N3—C32	119.69 (10)	H25C—C25—H25B	98.1 (13)
C1—N4—In1	103.11 (7)	H26A—C26—C22	110.1 (9)
C14—N4—In1	103.38 (6)	H26B—C26—C22	109.4 (9)
C14—N4—C1	115.89 (9)	H26B—C26—H26A	112.3 (12)
C27—N4—In1	102.54 (6)	H26C—C26—C22	120.8 (9)
C27—N4—C1	113.65 (9)	H26C—C26—H26A	108.5 (13)
C27—N4—C14	115.72 (9)	H26C—C26—H26B	94.9 (13)
C2—C1—N4	121.23 (10)	C28—C27—N4	121.04 (10)
C6—C1—N4	118.04 (10)	C32—C27—N4	118.03 (9)
C6—C1—C2	120.65 (10)	C32—C27—C28	120.93 (10)
H2A—C2—C1	121.9 (9)	H28A—C28—C27	114.7 (9)
C3—C2—C1	121.42 (12)	C29—C28—C27	121.27 (11)
C3—C2—H2A	116.3 (9)	C29—C28—H28A	123.8 (9)
H3A—C3—C2	124.2 (9)	H29A—C29—C28	118.7 (9)
C4—C3—C2	118.58 (11)	C30—C29—C28	118.58 (11)
C4—C3—H3A	116.9 (9)	C30—C29—H29A	122.7 (9)
H4A—C4—C3	117.9 (9)	H30A—C30—C29	114.6 (9)
C5—C4—C3	120.68 (11)	C31—C30—C29	120.78 (11)
C5—C4—H4A	121.4 (9)	C31—C30—H30A	124.6 (9)
H5A—C5—C4	117.3 (9)	H31A—C31—C30	119.7 (9)
C6—C5—C4	121.56 (11)	C32—C31—C30	121.70 (11)
C6—C5—H5A	121.0 (9)	C32—C31—H31A	118.6 (9)
C1—C6—N1	119.13 (10)	C27—C32—N3	119.40 (10)
C5—C6—N1	123.76 (11)	C31—C32—N3	123.94 (10)
C5—C6—C1	117.10 (10)	C31—C32—C27	116.66 (10)
N1—C7—P1	108.64 (8)	N3—C33—P3	111.60 (7)
H7A—C7—P1	105.4 (9)	H33A—C33—P3	105.6 (9)
H7A—C7—N1	118.3 (9)	H33A—C33—N3	111.9 (9)
H7B—C7—P1	117.3 (8)	H33B—C33—P3	105.2 (8)
H7B—C7—N1	108.7 (8)	H33B—C33—N3	113.7 (8)
H7B—C7—H7A	98.8 (12)	H33B—C33—H33A	108.4 (12)
H8A—C8—P1	103.6 (9)	H34A—C34—P3	104.2 (9)
C10—C8—P1	117.22 (10)	C36—C34—P3	114.88 (9)
C10—C8—H8A	103.6 (9)	C36—C34—H34A	110.1 (9)
C11—C8—P1	110.53 (10)	C37—C34—P3	113.52 (9)
C11—C8—H8A	110.1 (9)	C37—C34—H34A	102.7 (9)
C11—C8—C10	111.12 (13)	C37—C34—C36	110.50 (10)
H9A—C9—P1	104.9 (9)	H35A—C35—P3	106.4 (9)
C12—C9—P1	110.00 (9)	C38—C35—P3	108.63 (8)
C12—C9—H9A	107.1 (9)	C38—C35—H35A	109.2 (9)
C13—C9—P1	116.87 (10)	C39—C35—P3	113.44 (9)
C13—C9—H9A	108.8 (9)	C39—C35—H35A	107.4 (9)
C13—C9—C12	108.78 (12)	C39—C35—C38	111.60 (11)
H10A—C10—C8	113.0 (9)	H36A—C36—C34	112.1 (9)
H10B—C10—C8	111.4 (9)	H36B—C36—C34	104.3 (9)
H10B—C10—H10A	111.8 (13)	H36B—C36—H36A	112.6 (13)
H10C—C10—C8	106.5 (9)	H36C—C36—C34	109.0 (9)
H10C—C10—H10A	97.8 (12)	H36C—C36—H36A	114.1 (13)
H10C—C10—H10B	115.6 (13)	H36C—C36—H36B	104.0 (13)
H11A—C11—C8	101.4 (9)	H37A—C37—C34	106.6 (9)
H11B—C11—C8	116.0 (9)	H37B—C37—C34	115.2 (9)
H11B—C11—H11A	116.2 (13)	H37B—C37—H37A	121.7 (13)
H11C—C11—C8	108.6 (9)	H37C—C37—C34	107.9 (9)
H11C—C11—H11A	101.5 (13)	H37C—C37—H37A	113.4 (13)
H11C—C11—H11B	111.7 (13)	H37C—C37—H37B	90.8 (13)
H12A—C12—C9	105.6 (9)	H38A—C38—C35	109.4 (9)
H12B—C12—C9	108.1 (9)	H38B—C38—C35	103.9 (9)
H12B—C12—H12A	117.1 (13)	H38B—C38—H38A	119.1 (13)
H12C—C12—C9	108.3 (9)	H38C—C38—C35	113.2 (9)
H12C—C12—H12A	104.4 (13)	H38C—C38—H38A	104.7 (13)
H12C—C12—H12B	112.9 (12)	H38C—C38—H38B	106.8 (13)
H13A—C13—C9	120.8 (10)	H39A—C39—C35	118.7 (9)
H13B—C13—C9	115.7 (9)	H39B—C39—C35	112.3 (9)
H13B—C13—H13A	112.8 (13)	H39B—C39—H39A	100.2 (13)
H13C—C13—C9	118.7 (10)	H39C—C39—C35	110.0 (9)
H13C—C13—H13A	93.5 (13)	H39C—C39—H39A	106.0 (13)
H13C—C13—H13B	89.1 (13)	H39C—C39—H39B	109.0 (13)
In1—N1—C6—C1	−26.68 (9)	N2—C19—C18—C17	−179.61 (12)
In1—N1—C6—C5	152.11 (8)	N3—C32—C27—N4	−4.50 (13)
In1—N1—C7—P1	29.22 (6)	N3—C32—C27—C28	176.52 (11)
In1—N2—C19—C14	−26.87 (9)	N3—C32—C31—C30	−178.45 (13)
In1—N2—C19—C18	152.11 (8)	N4—C1—C2—C3	177.38 (11)
In1—N2—C20—P2	23.25 (7)	N4—C1—C6—C5	−176.73 (10)
In1—N3—C32—C27	−21.98 (9)	N4—C14—C15—C16	178.39 (11)
In1—N3—C32—C31	157.58 (8)	N4—C14—C19—C18	−177.77 (10)
In1—N3—C33—P3	14.42 (7)	N4—C27—C28—C29	−176.31 (12)
In1—N4—C1—C2	−157.18 (7)	N4—C27—C32—C31	175.91 (10)
In1—N4—C1—C6	19.47 (7)	C1—C2—C3—C4	−1.06 (14)
In1—N4—C14—C15	−157.00 (7)	C1—C6—C5—C4	−0.44 (13)
In1—N4—C14—C19	20.86 (7)	C2—C3—C4—C5	0.55 (15)
In1—N4—C27—C28	−156.87 (8)	C3—C4—C5—C6	0.20 (15)
In1—N4—C27—C32	24.15 (8)	C14—C15—C16—C17	−0.76 (14)
P1—C7—N1—C6	169.70 (8)	C14—C19—C18—C17	−0.61 (13)
P2—C20—N2—C19	169.15 (7)	C15—C16—C17—C18	0.25 (15)
P3—C33—N3—C32	160.21 (8)	C16—C17—C18—C19	0.44 (16)
N1—C6—C1—N4	2.14 (12)	C27—C28—C29—C30	−0.13 (16)
N1—C6—C1—C2	178.81 (11)	C27—C32—C31—C30	1.12 (14)
N1—C6—C5—C4	−179.25 (12)	C28—C29—C30—C31	−1.84 (18)
N2—C19—C14—N4	1.30 (12)	C29—C30—C31—C32	1.32 (18)
N2—C19—C14—C15	179.17 (11)

(GOJNIF_HAR)

Crystal data

C39H62InN4NiP3	Dx = 1.415 Mg m^−3
Mr = 853.39	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 9537 reflections
a = 12.2127 (4) Å	θ = 2.3–36.4°
b = 14.5402 (5) Å	µ = 1.20 mm^−1
c = 22.5601 (8) Å	T = 100 K
V = 4006.1 (2) Å^3	Block, gold
Z = 4	0.14 × 0.08 × 0.06 mm
F(000) = 105.781

Data collection

Bruker Photon-II CMOS diffractometer	18741 reflections with I ≥ 2u(I)
φ and ω scans	Rint = 0.036
Absorption correction: multi-scan SADABS. R.Blessing, 1995	θmax = 36.4°, θmin = 2.3°
Tmin = 0.701, Tmax = 0.747	h = −20→20
237431 measured reflections	k = −24→24
19473 independent reflections	l = −37→37

Refinement

Refinement on F^2	0 constraints
Least-squares matrix: full	All H-atom parameters refined
R[F^2 > 2σ(F^2)] = 0.023	w = 1/[σ^2(Fo^2) + (0.0161P)^2 + 3.3112P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.051	(Δ/σ)max = 0.001
S = 1.04	Δρmax = 0.35 e Å^−3
19473 reflections	Δρmin = −0.62 e Å^−3
936 parameters	Absolute structure: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
0 restraints	Absolute structure parameter: 0.234 (5)

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

	x	y	z	Uiso*/Ueq
Ni1	0.755807 (13)	0.598646 (10)	0.856159 (7)	0.00891 (3)
H1A	0.727 (3)	0.574 (3)	0.9266 (17)	0.056 (11)*
H1B	0.757 (4)	0.635 (3)	0.927 (2)	0.080 (15)*
In1	0.798239 (6)	0.580826 (5)	0.749330 (4)	0.008881 (15)
P1	0.91844 (3)	0.52225 (2)	0.864335 (14)	0.00896 (5)
P2	0.59903 (3)	0.52857 (2)	0.829180 (14)	0.00902 (5)
P3	0.75360 (3)	0.75011 (2)	0.835669 (14)	0.00874 (5)
N1	0.96178 (8)	0.53380 (7)	0.74730 (6)	0.01052 (15)
N2	0.67669 (9)	0.48662 (8)	0.72034 (5)	0.01092 (18)
N3	0.78428 (9)	0.71627 (7)	0.71617 (5)	0.01021 (17)
N4	0.83427 (9)	0.56334 (7)	0.64679 (5)	0.00848 (16)
C1	0.95348 (10)	0.57173 (8)	0.64334 (5)	0.00915 (17)
C2	1.00524 (11)	0.59716 (9)	0.59113 (6)	0.0125 (2)
H2A	0.957 (2)	0.6113 (18)	0.5529 (11)	0.025 (6)*
C3	1.11901 (12)	0.60861 (10)	0.58837 (6)	0.0143 (2)
H3A	1.160 (2)	0.629 (2)	0.5486 (13)	0.037 (7)*
C4	1.18033 (10)	0.59552 (9)	0.63977 (6)	0.0138 (2)
H4A	1.2671 (19)	0.6043 (18)	0.6379 (11)	0.029 (6)
C5	1.12975 (10)	0.57047 (9)	0.69269 (6)	0.0121 (2)
H5A	1.178 (2)	0.5614 (17)	0.7321 (10)	0.026 (6)
C6	1.01536 (11)	0.55741 (9)	0.69638 (6)	0.0095 (2)
C7	1.01939 (11)	0.53663 (10)	0.80307 (6)	0.0111 (2)
H7A	1.0632 (19)	0.6008 (17)	0.8120 (11)	0.025 (6)
H7B	1.082 (2)	0.4808 (19)	0.8063 (11)	0.031 (7)
C8	0.99541 (12)	0.56224 (10)	0.93122 (6)	0.0138 (2)
H8A	0.981 (2)	0.6375 (18)	0.9321 (12)	0.032 (7)
C9	0.91079 (11)	0.39464 (9)	0.87150 (6)	0.0135 (2)
H9A	0.852 (2)	0.3829 (18)	0.9081 (12)	0.029 (7)
C10	1.12044 (14)	0.55059 (13)	0.93045 (8)	0.0220 (3)
H10A	1.143 (3)	0.479 (2)	0.9271 (18)	0.067 (11)
H10B	1.160 (2)	0.587 (3)	0.8936 (13)	0.053 (9)
H10C	1.155 (2)	0.580 (3)	0.9722 (13)	0.049 (9)
C11	0.94556 (17)	0.52153 (15)	0.98765 (7)	0.0263 (3)
H11A	0.979 (4)	0.554 (3)	1.0251 (13)	0.084 (15)
H11B	0.862 (3)	0.535 (2)	0.9907 (14)	0.046 (8)*
H11C	0.953 (3)	0.447 (2)	0.9914 (14)	0.062 (12)
C12	0.86448 (14)	0.35267 (10)	0.81439 (7)	0.0182 (3)
H12A	0.849 (3)	0.2809 (17)	0.8216 (13)	0.048 (9)
H12B	0.786 (2)	0.3855 (19)	0.8018 (13)	0.040 (8)
H12C	0.924 (3)	0.362 (2)	0.7787 (11)	0.048 (10)
C13	1.01692 (15)	0.34496 (11)	0.88746 (9)	0.0234 (3)
H13A	1.005 (3)	0.272 (2)	0.8865 (14)	0.049 (9)*
H13B	1.083 (2)	0.3606 (19)	0.8545 (15)	0.042 (8)
H13C	1.048 (3)	0.362 (2)	0.9308 (15)	0.053 (10)
C14	0.78966 (10)	0.47284 (8)	0.63325 (5)	0.00964 (18)
C15	0.82602 (11)	0.42267 (10)	0.58484 (5)	0.01201 (19)
H15A	0.8904 (19)	0.4519 (16)	0.5573 (10)	0.019 (5)*
C16	0.78525 (12)	0.33496 (9)	0.57247 (6)	0.0147 (2)
H16A	0.815 (2)	0.2968 (17)	0.5338 (11)	0.030 (7)
C17	0.70729 (13)	0.29739 (9)	0.61049 (6)	0.0156 (2)
H17A	0.676 (3)	0.2291 (18)	0.6023 (12)	0.040 (8)
C18	0.67002 (12)	0.34631 (9)	0.65962 (6)	0.0138 (2)
H18A	0.612 (2)	0.3151 (19)	0.6913 (11)	0.027 (6)
C19	0.70909 (10)	0.43552 (8)	0.67264 (5)	0.01006 (18)
C20	0.60328 (11)	0.44849 (9)	0.76426 (6)	0.0115 (2)
H20A	0.628 (2)	0.3794 (18)	0.7806 (13)	0.033 (7)
H20B	0.5193 (18)	0.4393 (16)	0.7461 (13)	0.027 (6)
C21	0.53629 (11)	0.45621 (9)	0.88800 (6)	0.0128 (2)
H21A	0.465 (2)	0.422 (2)	0.8679 (11)	0.027 (6)*
C22	0.48065 (10)	0.60402 (10)	0.80768 (6)	0.0121 (2)
H22A	0.478 (2)	0.6577 (17)	0.8413 (11)	0.031 (7)
C23	0.61405 (14)	0.38130 (12)	0.91017 (7)	0.0202 (3)
H23A	0.573 (2)	0.337 (2)	0.9433 (13)	0.036 (7)*
H23B	0.640 (3)	0.3364 (19)	0.8756 (13)	0.042 (8)
H23C	0.684 (2)	0.414 (2)	0.9314 (12)	0.041 (8)
C24	0.49919 (14)	0.51662 (12)	0.94002 (6)	0.0183 (3)
H24A	0.443 (2)	0.574 (2)	0.9267 (11)	0.038 (8)
H24B	0.463 (3)	0.4754 (19)	0.9726 (11)	0.038 (8)
H24C	0.569 (2)	0.551 (2)	0.9607 (13)	0.040 (8)
C25	0.49935 (11)	0.64750 (10)	0.74678 (8)	0.0168 (2)
H25A	0.436 (2)	0.6986 (18)	0.7376 (11)	0.033 (7)
H25B	0.578 (2)	0.6809 (19)	0.7409 (10)	0.029 (6)
H25C	0.494 (2)	0.595 (2)	0.7130 (12)	0.039 (7)*
C26	0.36765 (12)	0.55815 (11)	0.80854 (7)	0.0171 (2)
H26A	0.306 (2)	0.6093 (18)	0.7969 (14)	0.037 (7)
H26B	0.364 (2)	0.5028 (19)	0.7777 (12)	0.037 (7)
H26C	0.344 (2)	0.534 (2)	0.8512 (12)	0.043 (8)
C27	0.77587 (10)	0.64131 (8)	0.62076 (5)	0.00994 (19)
C28	0.74260 (13)	0.64002 (9)	0.56205 (6)	0.0140 (2)
H28A	0.7542 (19)	0.5773 (16)	0.5369 (10)	0.021 (5)
C29	0.69212 (14)	0.71649 (10)	0.53620 (6)	0.0177 (2)
H29A	0.669 (3)	0.7150 (19)	0.4909 (12)	0.043 (9)
C30	0.67545 (13)	0.79434 (10)	0.57069 (6)	0.0165 (2)
H30A	0.638 (3)	0.8550 (18)	0.5518 (13)	0.036 (8)
C31	0.70546 (12)	0.79591 (9)	0.63023 (6)	0.0128 (2)
H31A	0.693 (3)	0.8574 (17)	0.6538 (13)	0.041 (8)
C32	0.75543 (11)	0.71946 (8)	0.65751 (5)	0.00952 (18)
C33	0.74804 (11)	0.78800 (8)	0.75567 (6)	0.01132 (18)
H33A	0.6630 (17)	0.8081 (17)	0.7469 (13)	0.029 (6)
H33B	0.797 (2)	0.8504 (15)	0.7520 (11)	0.029 (6)
C34	0.62754 (11)	0.80867 (9)	0.86343 (6)	0.0115 (2)
H34A	0.5636 (19)	0.7829 (17)	0.8332 (10)	0.021 (6)
C35	0.86861 (11)	0.82275 (9)	0.86203 (6)	0.0126 (2)
H35A	0.849 (2)	0.8921 (16)	0.8463 (12)	0.032 (7)
C36	0.63050 (12)	0.91388 (10)	0.85998 (6)	0.0158 (2)
H36A	0.657 (2)	0.937 (2)	0.8174 (12)	0.040 (8)
H36B	0.550 (2)	0.9423 (19)	0.8692 (13)	0.038 (8)
H36C	0.685 (3)	0.9425 (19)	0.8938 (13)	0.043 (8)
C37	0.59270 (14)	0.77704 (11)	0.92534 (7)	0.0174 (2)
H37A	0.514 (2)	0.805 (2)	0.9364 (15)	0.054 (10)
H37B	0.586 (3)	0.7045 (17)	0.9288 (13)	0.045 (9)
H37C	0.648 (2)	0.8012 (19)	0.9578 (11)	0.029 (6)
C38	0.97439 (12)	0.78990 (11)	0.83199 (7)	0.0166 (2)
H38A	1.036 (3)	0.840 (2)	0.8348 (16)	0.052 (10)
H38B	1.001 (2)	0.7265 (18)	0.8516 (12)	0.036 (7)
H38C	0.961 (2)	0.778 (2)	0.7844 (11)	0.032 (7)
C39	0.87995 (13)	0.82433 (11)	0.92965 (7)	0.0175 (2)
H39A	0.955 (3)	0.858 (3)	0.9429 (16)	0.063 (12)
H39B	0.817 (2)	0.862 (2)	0.9510 (12)	0.042 (8)
H39C	0.877 (2)	0.755 (2)	0.9479 (13)	0.038 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.00806 (6)	0.00781 (6)	0.01086 (6)	−0.00034 (5)	0.00038 (5)	0.00003 (5)
In1	0.00908 (3)	0.00840 (3)	0.00917 (3)	0.00011 (2)	0.00015 (3)	−0.00014 (3)
P1	0.00966 (12)	0.00914 (12)	0.00807 (12)	0.00075 (10)	−0.00067 (9)	0.00064 (10)
P2	0.00826 (12)	0.01045 (12)	0.00835 (12)	−0.00177 (10)	0.00046 (9)	−0.00026 (10)
P3	0.01059 (12)	0.00735 (11)	0.00828 (11)	−0.00014 (11)	−0.00058 (10)	−0.00085 (9)
N1	0.0089 (3)	0.0133 (4)	0.0093 (4)	0.0010 (3)	0.0001 (4)	0.0013 (4)
N2	0.0114 (4)	0.0112 (4)	0.0101 (4)	−0.0022 (3)	0.0012 (3)	−0.0025 (3)
N3	0.0138 (5)	0.0087 (4)	0.0081 (4)	0.0016 (3)	−0.0008 (3)	0.0002 (3)
N4	0.0100 (4)	0.0085 (4)	0.0070 (4)	0.0009 (3)	−0.0008 (3)	0.0001 (3)
C1	0.0098 (4)	0.0097 (4)	0.0079 (4)	0.0005 (4)	0.0014 (3)	0.0000 (4)
C2	0.0140 (5)	0.0132 (5)	0.0103 (5)	0.0000 (4)	0.0026 (4)	0.0007 (4)
C3	0.0144 (5)	0.0157 (5)	0.0129 (5)	−0.0011 (4)	0.0043 (4)	0.0012 (4)
C4	0.0108 (5)	0.0148 (5)	0.0156 (5)	−0.0008 (4)	0.0036 (4)	0.0006 (4)
H4A	0.017 (12)	0.042 (16)	0.028 (14)	−0.002 (12)	−0.005 (11)	−0.003 (13)
C5	0.0097 (5)	0.0145 (5)	0.0121 (5)	0.0002 (4)	0.0007 (4)	0.0005 (4)
H5A	0.025 (14)	0.026 (14)	0.026 (14)	0.007 (11)	−0.010 (11)	−0.013 (11)
C6	0.0091 (5)	0.0106 (5)	0.0088 (5)	0.0006 (4)	0.0011 (4)	0.0000 (4)
C7	0.0096 (5)	0.0140 (5)	0.0098 (5)	0.0011 (4)	−0.0003 (4)	0.0007 (4)
H7A	0.016 (13)	0.027 (15)	0.032 (15)	−0.007 (12)	−0.011 (11)	0.004 (12)
H7B	0.031 (16)	0.040 (17)	0.023 (14)	0.016 (14)	−0.014 (12)	−0.002 (13)
C8	0.0152 (5)	0.0162 (6)	0.0102 (5)	−0.0013 (4)	−0.0021 (4)	−0.0004 (4)
H8A	0.047 (19)	0.022 (14)	0.026 (16)	0.013 (14)	−0.009 (14)	0.007 (12)
C9	0.0145 (5)	0.0103 (5)	0.0156 (5)	0.0015 (4)	−0.0005 (4)	0.0027 (4)
H9A	0.030 (16)	0.025 (15)	0.033 (16)	−0.002 (12)	0.011 (13)	−0.017 (12)
C10	0.0162 (6)	0.0287 (8)	0.0212 (7)	0.0007 (6)	−0.0078 (5)	−0.0036 (6)
H10A	0.05 (2)	0.04 (2)	0.11 (3)	0.009 (19)	−0.03 (2)	−0.02 (2)
H10B	0.036 (19)	0.08 (3)	0.041 (19)	−0.01 (2)	0.002 (15)	0.02 (2)
H10C	0.039 (18)	0.08 (3)	0.032 (17)	−0.016 (19)	−0.009 (14)	−0.010 (18)
C11	0.0334 (9)	0.0344 (9)	0.0111 (6)	−0.0102 (7)	0.0003 (6)	0.0007 (6)
H11A	0.17 (5)	0.07 (3)	0.012 (16)	−0.02 (3)	−0.02 (2)	−0.010 (16)
H11C	0.12 (3)	0.025 (17)	0.04 (2)	−0.04 (2)	−0.02 (2)	0.003 (14)
C12	0.0241 (7)	0.0110 (5)	0.0194 (6)	−0.0006 (5)	−0.0019 (5)	−0.0018 (5)
H12A	0.08 (3)	0.007 (12)	0.05 (2)	0.006 (15)	−0.031 (19)	−0.001 (13)
H12B	0.037 (18)	0.034 (17)	0.048 (19)	0.003 (14)	−0.012 (15)	−0.013 (14)
H12C	0.09 (3)	0.05 (2)	0.003 (12)	−0.02 (2)	0.007 (15)	0.001 (13)
C13	0.0200 (7)	0.0139 (6)	0.0363 (9)	0.0054 (5)	−0.0056 (6)	0.0051 (6)
H13B	0.024 (16)	0.028 (16)	0.07 (2)	0.016 (13)	0.019 (17)	0.002 (17)
H13C	0.06 (2)	0.05 (2)	0.05 (2)	0.005 (19)	−0.029 (19)	0.026 (18)
C14	0.0117 (4)	0.0088 (4)	0.0084 (4)	0.0012 (4)	0.0000 (4)	−0.0014 (3)
C15	0.0149 (5)	0.0115 (5)	0.0097 (4)	0.0001 (4)	0.0011 (4)	−0.0020 (4)
C16	0.0182 (6)	0.0127 (5)	0.0133 (5)	−0.0007 (4)	0.0010 (4)	−0.0057 (4)
H16A	0.035 (16)	0.023 (14)	0.031 (15)	−0.005 (13)	0.009 (13)	−0.022 (12)
C17	0.0180 (6)	0.0120 (5)	0.0168 (5)	−0.0029 (5)	0.0007 (5)	−0.0055 (4)
H17A	0.06 (2)	0.028 (15)	0.029 (16)	−0.012 (15)	0.021 (15)	−0.016 (13)
C18	0.0142 (5)	0.0119 (5)	0.0154 (5)	−0.0030 (4)	0.0014 (4)	−0.0039 (4)
H18A	0.017 (13)	0.040 (17)	0.024 (14)	−0.019 (12)	−0.011 (11)	0.001 (12)
C19	0.0104 (4)	0.0099 (4)	0.0099 (4)	−0.0007 (4)	0.0002 (4)	−0.0023 (3)
C20	0.0106 (5)	0.0120 (4)	0.0118 (5)	−0.0027 (4)	0.0014 (4)	−0.0020 (3)
H20A	0.021 (15)	0.018 (14)	0.06 (2)	0.005 (12)	−0.002 (13)	0.005 (13)
H20B	0.019 (12)	0.032 (14)	0.030 (14)	−0.008 (10)	0.001 (14)	−0.013 (14)
C21	0.0125 (5)	0.0153 (5)	0.0106 (5)	−0.0039 (4)	0.0007 (4)	0.0010 (4)
C22	0.0093 (4)	0.0152 (5)	0.0117 (5)	0.0003 (4)	0.0005 (4)	−0.0020 (4)
H22A	0.046 (18)	0.025 (15)	0.022 (14)	0.008 (13)	0.000 (13)	−0.016 (11)
C23	0.0205 (7)	0.0218 (7)	0.0184 (6)	0.0002 (5)	0.0023 (5)	0.0075 (5)
H23B	0.05 (2)	0.030 (17)	0.044 (19)	0.020 (15)	−0.001 (16)	0.022 (14)
H23C	0.036 (17)	0.051 (19)	0.035 (16)	0.000 (16)	−0.023 (14)	0.000 (15)
C24	0.0236 (7)	0.0213 (6)	0.0100 (5)	−0.0057 (5)	0.0029 (5)	−0.0011 (5)
H24A	0.042 (18)	0.05 (2)	0.017 (14)	0.002 (17)	0.010 (13)	0.004 (15)
H24B	0.07 (2)	0.027 (16)	0.015 (13)	−0.021 (15)	0.015 (14)	0.009 (12)
H24C	0.026 (16)	0.05 (2)	0.041 (18)	−0.017 (14)	−0.012 (14)	0.000 (15)
C25	0.0166 (5)	0.0185 (5)	0.0151 (5)	0.0028 (4)	−0.0011 (5)	0.0024 (6)
H25A	0.034 (15)	0.044 (17)	0.021 (16)	0.019 (13)	−0.001 (12)	0.015 (13)
H25B	0.030 (14)	0.050 (17)	0.007 (13)	−0.012 (12)	−0.003 (11)	0.000 (12)
C26	0.0101 (5)	0.0228 (6)	0.0184 (6)	−0.0013 (5)	−0.0011 (4)	−0.0034 (5)
H26A	0.008 (12)	0.028 (15)	0.07 (2)	0.000 (12)	−0.017 (14)	0.006 (15)
H26B	0.031 (16)	0.039 (17)	0.041 (17)	−0.015 (14)	−0.005 (13)	−0.022 (14)
H26C	0.023 (15)	0.07 (2)	0.035 (17)	−0.005 (15)	0.013 (13)	−0.007 (16)
C27	0.0131 (5)	0.0091 (4)	0.0076 (4)	0.0015 (3)	−0.0007 (3)	0.0000 (3)
C28	0.0200 (6)	0.0125 (5)	0.0094 (5)	0.0041 (5)	−0.0029 (4)	−0.0014 (4)
H28A	0.016 (11)	0.018 (11)	0.030 (13)	0.007 (11)	0.008 (11)	−0.008 (11)
C29	0.0261 (7)	0.0169 (5)	0.0102 (5)	0.0083 (5)	−0.0056 (5)	−0.0006 (4)
H29A	0.06 (2)	0.040 (18)	0.028 (15)	0.017 (16)	−0.028 (15)	−0.021 (13)
C30	0.0237 (6)	0.0147 (5)	0.0110 (5)	0.0082 (5)	−0.0030 (4)	0.0012 (4)
H30A	0.05 (2)	0.020 (15)	0.040 (18)	0.014 (14)	0.002 (15)	−0.002 (13)
C31	0.0171 (5)	0.0111 (4)	0.0102 (5)	0.0046 (4)	−0.0011 (4)	0.0007 (4)
H31A	0.048 (19)	0.022 (14)	0.053 (19)	0.021 (14)	−0.007 (16)	−0.021 (13)
C32	0.0117 (5)	0.0084 (4)	0.0084 (4)	0.0018 (4)	−0.0008 (4)	0.0002 (3)
C33	0.0157 (5)	0.0084 (4)	0.0099 (5)	0.0013 (4)	−0.0002 (4)	−0.0005 (4)
H33A	0.013 (11)	0.039 (15)	0.036 (15)	0.018 (10)	−0.012 (14)	−0.013 (16)
H33B	0.044 (15)	0.029 (13)	0.015 (12)	−0.020 (12)	0.008 (15)	−0.012 (12)
C34	0.0134 (5)	0.0107 (5)	0.0104 (5)	0.0011 (4)	0.0005 (4)	−0.0010 (4)
H34A	0.015 (12)	0.031 (15)	0.016 (12)	0.009 (11)	0.002 (10)	−0.004 (11)
C35	0.0140 (5)	0.0104 (5)	0.0133 (5)	−0.0022 (4)	−0.0006 (4)	−0.0016 (4)
H35A	0.050 (19)	0.012 (13)	0.034 (16)	0.005 (12)	−0.009 (14)	0.006 (12)
C36	0.0202 (6)	0.0112 (5)	0.0160 (5)	0.0033 (4)	0.0009 (4)	−0.0008 (5)
H36A	0.039 (17)	0.045 (19)	0.037 (17)	0.012 (15)	0.016 (14)	0.013 (14)
H36B	0.029 (16)	0.034 (18)	0.05 (2)	0.005 (13)	0.019 (15)	−0.020 (15)
H36C	0.06 (2)	0.028 (16)	0.045 (19)	−0.007 (15)	−0.019 (16)	−0.001 (14)
C37	0.0220 (6)	0.0173 (6)	0.0129 (5)	−0.0012 (5)	0.0037 (5)	−0.0005 (4)
H37A	0.032 (18)	0.07 (3)	0.06 (2)	0.009 (18)	0.037 (16)	−0.002 (19)
H37B	0.08 (2)	0.007 (12)	0.047 (19)	0.005 (15)	0.024 (18)	0.000 (12)
H37C	0.035 (16)	0.034 (16)	0.020 (14)	−0.004 (13)	0.001 (12)	−0.002 (12)
C38	0.0142 (5)	0.0178 (6)	0.0177 (6)	−0.0041 (5)	0.0013 (5)	−0.0028 (5)
H38A	0.034 (18)	0.034 (18)	0.09 (3)	−0.017 (15)	−0.018 (18)	0.006 (17)
H38B	0.053 (19)	0.019 (14)	0.035 (17)	0.002 (13)	0.001 (15)	−0.003 (13)
H38C	0.029 (16)	0.05 (2)	0.012 (13)	−0.006 (14)	0.001 (12)	−0.008 (13)
C39	0.0188 (6)	0.0199 (6)	0.0137 (6)	−0.0030 (5)	−0.0027 (5)	−0.0039 (5)
H39A	0.05 (2)	0.09 (3)	0.06 (2)	−0.03 (2)	−0.018 (19)	0.00 (2)
H39B	0.036 (18)	0.05 (2)	0.036 (17)	0.018 (15)	0.014 (14)	−0.020 (15)

Geometric parameters (Å, º)

Ni1—H1A	1.67 (4)	C14—C19	1.4327 (17)
Ni1—H1B	1.68 (5)	C15—H15A	1.09 (2)
Ni1—In1	2.4787 (2)	C15—C16	1.3973 (19)
Ni1—P1	2.2832 (4)	C16—H16A	1.09 (2)
Ni1—P2	2.2527 (4)	C16—C17	1.393 (2)
Ni1—P3	2.2505 (4)	C17—H17A	1.08 (3)
H1A—H1B	0.96 (6)	C17—C18	1.3934 (19)
In1—N1	2.1116 (10)	C18—H18A	1.11 (2)
In1—N2	2.1231 (11)	C18—C19	1.4128 (18)
In1—N3	2.1136 (11)	C20—H20A	1.11 (3)
In1—N4	2.3684 (11)	C20—H20B	1.11 (2)
P1—C7	1.8639 (14)	C21—H21A	1.10 (3)
P1—C8	1.8704 (14)	C21—C23	1.529 (2)
P1—C9	1.8648 (14)	C21—C24	1.534 (2)
P2—C20	1.8717 (13)	C22—H22A	1.09 (2)
P2—C21	1.8587 (13)	C22—C25	1.529 (2)
P2—C22	1.8786 (14)	C22—C26	1.5328 (19)
P3—C33	1.8882 (13)	C23—H23A	1.11 (3)
P3—C34	1.8675 (13)	C23—H23B	1.06 (3)
P3—C35	1.8553 (13)	C23—H23C	1.09 (3)
N1—C6	1.3659 (18)	C24—H24A	1.12 (3)
N1—C7	1.4422 (18)	C24—H24B	1.05 (2)
N2—C19	1.3663 (16)	C24—H24C	1.09 (3)
N2—C20	1.4466 (17)	C25—H25A	1.10 (2)
N3—C32	1.3702 (16)	C25—H25B	1.08 (2)
N3—C33	1.4415 (16)	C25—H25C	1.08 (3)
N4—C1	1.4631 (16)	C26—H26A	1.09 (2)
N4—C14	1.4566 (16)	C26—H26B	1.06 (2)
N4—C27	1.4625 (16)	C26—H26C	1.06 (3)
C1—C2	1.3870 (17)	C27—C28	1.3854 (17)
C1—C6	1.4304 (18)	C27—C32	1.4287 (17)
C2—H2A	1.07 (2)	C28—H28A	1.08 (2)
C2—C3	1.4008 (19)	C28—C29	1.3988 (19)
C3—H3A	1.07 (3)	C29—H29A	1.06 (3)
C3—C4	1.394 (2)	C29—C30	1.389 (2)
C4—H4A	1.07 (2)	C30—H30A	1.08 (3)
C4—C5	1.3926 (19)	C30—C31	1.3925 (19)
C5—H5A	1.08 (2)	C31—H31A	1.05 (2)
C5—C6	1.4123 (19)	C31—C32	1.4095 (17)
C7—H7A	1.09 (2)	C33—H33A	1.10 (2)
C7—H7B	1.11 (3)	C33—H33B	1.09 (2)
C8—H8A	1.11 (3)	C34—H34A	1.10 (2)
C8—C10	1.536 (2)	C34—C36	1.5322 (19)
C8—C11	1.530 (2)	C34—C37	1.531 (2)
C9—H9A	1.11 (3)	C35—H35A	1.09 (2)
C9—C12	1.534 (2)	C35—C38	1.535 (2)
C9—C13	1.527 (2)	C35—C39	1.532 (2)
C10—H10A	1.08 (3)	C36—H36A	1.07 (3)
C10—H10B	1.10 (3)	C36—H36B	1.09 (3)
C10—H10C	1.12 (3)	C36—H36C	1.10 (3)
C11—H11A	1.05 (3)	C37—H37A	1.07 (3)
C11—H11B	1.04 (3)	C37—H37B	1.06 (2)
C11—H11C	1.09 (3)	C37—H37C	1.06 (3)
C12—H12A	1.07 (3)	C38—H38A	1.05 (3)
C12—H12B	1.11 (3)	C38—H38B	1.07 (3)
C12—H12C	1.09 (3)	C38—H38C	1.10 (2)
C13—H13A	1.07 (3)	C39—H39A	1.08 (3)
C13—H13B	1.12 (3)	C39—H39B	1.06 (2)
C13—H13C	1.08 (3)	C39—H39C	1.09 (3)
C14—C15	1.3864 (17)
H1B—Ni1—H1A	33.3 (19)	C15—C14—N4	121.38 (11)
In1—Ni1—H1A	161.8 (14)	C19—C14—N4	117.97 (10)
In1—Ni1—H1B	162.4 (17)	C19—C14—C15	120.62 (11)
P1—Ni1—H1A	90.2 (13)	H15A—C15—C14	118.4 (12)
P1—Ni1—H1B	94.1 (17)	C16—C15—C14	121.57 (12)
P1—Ni1—In1	81.131 (10)	C16—C15—H15A	120.0 (12)
P2—Ni1—H1A	89.0 (14)	H16A—C16—C15	120.3 (14)
P2—Ni1—H1B	114.0 (18)	C17—C16—C15	118.58 (12)
P2—Ni1—In1	82.397 (10)	C17—C16—H16A	121.1 (14)
P2—Ni1—P1	122.760 (14)	H17A—C17—C16	119.6 (14)
P3—Ni1—H1A	113.6 (14)	C18—C17—C16	120.85 (12)
P3—Ni1—H1B	83.3 (16)	C18—C17—H17A	119.5 (14)
P3—Ni1—In1	84.553 (10)	H18A—C18—C17	121.0 (14)
P3—Ni1—P1	120.206 (14)	C19—C18—C17	121.59 (13)
P3—Ni1—P2	112.148 (14)	C19—C18—H18A	117.4 (14)
H1B—H1A—Ni1	74 (4)	C14—C19—N2	118.78 (11)
H1A—H1B—Ni1	72 (4)	C18—C19—N2	124.42 (12)
N1—In1—Ni1	104.64 (4)	C18—C19—C14	116.79 (11)
N2—In1—Ni1	102.76 (3)	N2—C20—P2	108.35 (9)
N2—In1—N1	116.47 (4)	H20A—C20—P2	108.1 (15)
N3—In1—Ni1	103.29 (3)	H20A—C20—N2	114.1 (14)
N3—In1—N1	111.74 (4)	H20B—C20—P2	109.7 (13)
N3—In1—N2	115.83 (4)	H20B—C20—N2	111.4 (15)
N4—In1—Ni1	178.63 (3)	H20B—C20—H20A	105.0 (19)
N4—In1—N1	76.60 (4)	H21A—C21—P2	106.8 (14)
N4—In1—N2	76.10 (4)	C23—C21—P2	112.38 (10)
N4—In1—N3	76.66 (4)	C23—C21—H21A	107.4 (15)
C7—P1—Ni1	117.45 (5)	C24—C21—P2	110.11 (10)
C8—P1—Ni1	110.55 (5)	C24—C21—H21A	110.2 (13)
C8—P1—C7	103.35 (6)	C24—C21—C23	109.94 (12)
C9—P1—Ni1	116.58 (5)	H22A—C22—P2	105.3 (15)
C9—P1—C7	102.07 (6)	C25—C22—P2	111.00 (9)
C9—P1—C8	105.34 (6)	C25—C22—H22A	109.5 (14)
C20—P2—Ni1	117.98 (4)	C26—C22—P2	115.82 (10)
C21—P2—Ni1	114.42 (4)	C26—C22—H22A	105.9 (15)
C21—P2—C20	102.59 (6)	C26—C22—C25	109.01 (12)
C22—P2—Ni1	117.37 (4)	H23A—C23—C21	110.4 (16)
C22—P2—C20	100.52 (6)	H23B—C23—C21	112.3 (14)
C22—P2—C21	101.40 (6)	H23B—C23—H23A	106 (2)
C33—P3—Ni1	118.84 (4)	H23C—C23—C21	108.4 (16)
C34—P3—Ni1	112.78 (4)	H23C—C23—H23A	108 (2)
C34—P3—C33	99.08 (6)	H23C—C23—H23B	111 (2)
C35—P3—Ni1	118.83 (5)	H24A—C24—C21	113.7 (14)
C35—P3—C33	99.64 (6)	H24B—C24—C21	109.5 (15)
C35—P3—C34	104.90 (6)	H24B—C24—H24A	111 (2)
C6—N1—In1	112.96 (9)	H24C—C24—C21	111.0 (16)
C7—N1—In1	115.67 (9)	H24C—C24—H24A	105 (2)
C7—N1—C6	119.52 (10)	H24C—C24—H24B	107 (2)
C19—N2—In1	113.02 (8)	H25A—C25—C22	110.1 (13)
C20—N2—In1	118.00 (8)	H25B—C25—C22	115.3 (13)
C20—N2—C19	120.70 (11)	H25B—C25—H25A	107 (2)
C32—N3—In1	113.21 (8)	H25C—C25—C22	109.2 (15)
C33—N3—In1	118.69 (8)	H25C—C25—H25A	108 (2)
C33—N3—C32	119.57 (10)	H25C—C25—H25B	107 (2)
C1—N4—In1	103.17 (7)	H26A—C26—C22	108.7 (13)
C14—N4—In1	103.43 (7)	H26B—C26—C22	111.0 (15)
C14—N4—C1	115.87 (10)	H26B—C26—H26A	109 (2)
C27—N4—In1	102.62 (7)	H26C—C26—C22	113.7 (15)
C27—N4—C1	113.53 (10)	H26C—C26—H26A	105 (2)
C27—N4—C14	115.70 (10)	H26C—C26—H26B	109 (2)
C2—C1—N4	121.39 (11)	C28—C27—N4	121.09 (11)
C6—C1—N4	117.98 (11)	C32—C27—N4	117.95 (10)
C6—C1—C2	120.56 (11)	C32—C27—C28	120.96 (11)
H2A—C2—C1	119.0 (14)	H28A—C28—C27	118.3 (13)
C3—C2—C1	121.43 (12)	C29—C28—C27	121.14 (12)
C3—C2—H2A	119.5 (14)	C29—C28—H28A	120.6 (13)
H3A—C3—C2	122.6 (16)	H29A—C29—C28	120.3 (15)
C4—C3—C2	118.67 (12)	C30—C29—C28	118.61 (12)
C4—C3—H3A	118.7 (16)	C30—C29—H29A	121.1 (15)
H4A—C4—C3	119.0 (13)	H30A—C30—C29	120.4 (15)
C5—C4—C3	120.72 (12)	C31—C30—C29	121.02 (13)
C5—C4—H4A	120.3 (13)	C31—C30—H30A	118.6 (15)
H5A—C5—C4	119.6 (14)	H31A—C31—C30	117.5 (16)
C6—C5—C4	121.62 (12)	C32—C31—C30	121.49 (12)
C6—C5—H5A	118.7 (14)	C32—C31—H31A	120.9 (16)
C1—C6—N1	119.14 (12)	C27—C32—N3	119.25 (11)
C5—C6—N1	123.86 (12)	C31—C32—N3	124.05 (11)
C5—C6—C1	116.99 (12)	C31—C32—C27	116.70 (11)
N1—C7—P1	108.73 (9)	N3—C33—P3	111.64 (8)
H7A—C7—P1	106.4 (13)	H33A—C33—P3	106.5 (16)
H7A—C7—N1	115.0 (12)	H33A—C33—N3	111.8 (14)
H7B—C7—P1	108.7 (14)	H33B—C33—P3	107.2 (14)
H7B—C7—N1	111.6 (13)	H33B—C33—N3	112.7 (13)
H7B—C7—H7A	106.1 (19)	H33B—C33—H33A	106.6 (19)
H8A—C8—P1	104.1 (14)	H34A—C34—P3	102.9 (12)
C10—C8—P1	117.13 (11)	C36—C34—P3	114.75 (10)
C10—C8—H8A	105.3 (16)	C36—C34—H34A	108.9 (13)
C11—C8—P1	110.54 (11)	C37—C34—P3	113.46 (10)
C11—C8—H8A	107.8 (15)	C37—C34—H34A	105.3 (12)
C11—C8—C10	111.23 (14)	C37—C34—C36	110.67 (11)
H9A—C9—P1	104.5 (13)	H35A—C35—P3	104.8 (15)
C12—C9—P1	109.97 (9)	C38—C35—P3	108.57 (9)
C12—C9—H9A	108.9 (13)	C38—C35—H35A	109.0 (15)
C13—C9—P1	116.65 (11)	C39—C35—P3	113.34 (10)
C13—C9—H9A	107.7 (15)	C39—C35—H35A	109.2 (14)
C13—C9—C12	108.84 (13)	C39—C35—C38	111.61 (12)
H10A—C10—C8	111.3 (19)	H36A—C36—C34	111.6 (16)
H10B—C10—C8	113.1 (17)	H36B—C36—C34	110.4 (15)
H10B—C10—H10A	108 (3)	H36B—C36—H36A	109 (2)
H10C—C10—C8	109.1 (16)	H36C—C36—C34	111.0 (15)
H10C—C10—H10A	109 (3)	H36C—C36—H36A	108 (2)
H10C—C10—H10B	106 (2)	H36C—C36—H36B	106 (2)
H11A—C11—C8	110 (2)	H37A—C37—C34	110.3 (18)
H11B—C11—C8	111.7 (17)	H37B—C37—C34	112.8 (15)
H11B—C11—H11A	104 (3)	H37B—C37—H37A	107 (3)
H11C—C11—C8	114.6 (19)	H37C—C37—C34	110.7 (14)
H11C—C11—H11A	110 (3)	H37C—C37—H37A	107 (2)
H11C—C11—H11B	106 (3)	H37C—C37—H37B	109 (2)
H12A—C12—C9	108.9 (15)	H38A—C38—C35	110.7 (19)
H12B—C12—C9	111.3 (14)	H38B—C38—C35	110.1 (15)
H12B—C12—H12A	108 (2)	H38B—C38—H38A	111 (2)
H12C—C12—C9	108.7 (16)	H38C—C38—C35	110.9 (14)
H12C—C12—H12A	111 (2)	H38C—C38—H38A	106 (2)
H12C—C12—H12B	109 (2)	H38C—C38—H38B	108 (2)
H13A—C13—C9	110.4 (17)	H39A—C39—C35	111.1 (19)
H13B—C13—C9	111.1 (15)	H39B—C39—C35	113.2 (16)
H13B—C13—H13A	107 (2)	H39B—C39—H39A	105 (3)
H13C—C13—C9	113.9 (19)	H39C—C39—C35	111.0 (15)
H13C—C13—H13A	107 (2)	H39C—C39—H39A	110 (3)
H13C—C13—H13B	107 (3)	H39C—C39—H39B	107 (2)
In1—N1—C6—C1	−26.68 (9)	N2—C19—C18—C17	−179.33 (14)
In1—N1—C6—C5	152.14 (9)	N3—C32—C27—N4	−4.31 (14)
In1—N1—C7—P1	29.28 (6)	N3—C32—C27—C28	176.51 (12)
In1—N2—C19—C14	−26.52 (10)	N3—C32—C31—C30	−178.37 (14)
In1—N2—C19—C18	152.16 (9)	N4—C1—C2—C3	177.54 (12)
In1—N2—C20—P2	23.11 (8)	N4—C1—C6—C5	−176.85 (11)
In1—N3—C32—C27	−22.21 (10)	N4—C14—C15—C16	178.52 (12)
In1—N3—C32—C31	157.51 (9)	N4—C14—C19—C18	−177.85 (11)
In1—N3—C33—P3	14.30 (8)	N4—C27—C28—C29	−176.44 (13)
In1—N4—C1—C2	−157.31 (8)	N4—C27—C32—C31	175.96 (12)
In1—N4—C1—C6	19.60 (8)	C1—C2—C3—C4	−1.13 (15)
In1—N4—C14—C15	−157.01 (8)	C1—C6—C5—C4	−0.45 (14)
In1—N4—C14—C19	21.05 (8)	C2—C3—C4—C5	0.76 (16)
In1—N4—C27—C28	−156.75 (9)	C3—C4—C5—C6	0.03 (16)
In1—N4—C27—C32	24.07 (8)	C14—C15—C16—C17	−0.86 (16)
P1—C7—N1—C6	169.60 (8)	C14—C19—C18—C17	−0.62 (14)
P2—C20—N2—C19	169.29 (8)	C15—C16—C17—C18	0.46 (16)
P3—C33—N3—C32	160.12 (9)	C16—C17—C18—C19	0.29 (18)
N1—C6—C1—N4	2.06 (13)	C27—C28—C29—C30	−0.19 (18)
N1—C6—C1—C2	178.99 (12)	C27—C32—C31—C30	1.35 (15)
N1—C6—C5—C4	−179.30 (13)	C28—C29—C30—C31	−1.70 (19)
N2—C19—C14—N4	0.93 (13)	C29—C30—C31—C32	1.09 (19)
N2—C19—C14—C15	179.01 (12)

(GOJNIF_HAR_NoMoRe_1)

Crystal data

C39H62InN4NiP3	Dx = 1.415 Mg m^−3
Mr = 853.39	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 9537 reflections
a = 12.2127 (4) Å	θ = 2.3–36.4°
b = 14.5402 (5) Å	µ = 1.20 mm^−1
c = 22.5601 (8) Å	T = 100 K
V = 4006.1 (2) Å^3	Block, gold
Z = 4	0.14 × 0.08 × 0.06 mm
F(000) = 1784.150

Data collection

Bruker Photon-II CMOS diffractometer	18741 reflections with I ≥ 2u(I)
φ and ω scans	Rint = 0.036
Absorption correction: multi-scan SADABS. R.Blessing, 1995	θmax = 36.4°, θmin = 2.3°
Tmin = 0.701, Tmax = 0.747	h = −20→20
237431 measured reflections	k = −24→24
19473 independent reflections	l = −37→37

Refinement

Refinement on F^2	0 constraints
Least-squares matrix: full	Only H-atom coordinates refined
R[F^2 > 2σ(F^2)] = 0.016	w = 1/[σ^2(Fo^2) + (0.0103P)^2 + 0.7427P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.031	(Δ/σ)max = 0.0002
S = 1.05	Δρmax = 0.35 e Å^−3
19473 reflections	Δρmin = −0.50 e Å^−3
619 parameters	Absolute structure: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
0 restraints	Absolute structure parameter: 0.004 (5)

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

	x	y	z	Uiso*/Ueq
Ni1	0.755816 (8)	0.598648 (6)	0.856146 (5)	0.009166 (17)
H1A	0.7290 (15)	0.5718 (13)	0.9262 (7)	0.036333
H1B	0.7578 (17)	0.6349 (12)	0.9268 (7)	0.035000
In1	0.798238 (4)	0.580829 (3)	0.749320 (3)	0.008179 (9)
P1	0.918447 (17)	0.522247 (14)	0.864340 (9)	0.00922 (3)
P2	0.599033 (17)	0.528563 (14)	0.829176 (9)	0.00932 (3)
P3	0.753610 (18)	0.750099 (14)	0.835675 (9)	0.00903 (3)
N1	0.96176 (5)	0.53380 (4)	0.74725 (4)	0.01081 (10)
N2	0.67664 (6)	0.48665 (5)	0.72035 (3)	0.01129 (12)
N3	0.78426 (6)	0.71631 (4)	0.71617 (3)	0.01057 (11)
N4	0.83423 (5)	0.56340 (4)	0.64679 (3)	0.00877 (10)
C1	0.95347 (6)	0.57173 (5)	0.64335 (3)	0.00949 (11)
C2	1.00529 (7)	0.59714 (6)	0.59112 (4)	0.01272 (13)
H2A	0.9563 (12)	0.6122 (10)	0.5535 (6)	0.028000
C3	1.11899 (7)	0.60859 (6)	0.58834 (4)	0.01462 (14)
H3A	1.1602 (12)	0.6282 (11)	0.5483 (6)	0.032000
C4	1.18035 (6)	0.59548 (6)	0.63979 (4)	0.01414 (14)
H4A	1.2687 (11)	0.6061 (10)	0.6382 (6)	0.030333
C5	1.12980 (6)	0.57045 (6)	0.69272 (4)	0.01235 (13)
H5A	1.1800 (11)	0.5618 (10)	0.7326 (6)	0.027667
C6	1.01533 (7)	0.55740 (6)	0.69641 (4)	0.00980 (13)
C7	1.01950 (7)	0.53659 (6)	0.80306 (4)	0.01149 (14)
H7A	1.0637 (12)	0.6015 (10)	0.8121 (6)	0.028000
H7B	1.0815 (12)	0.4811 (10)	0.8056 (6)	0.029000
C8	0.99545 (7)	0.56226 (6)	0.93121 (4)	0.01421 (14)
H8A	0.9795 (12)	0.6371 (10)	0.9324 (6)	0.027667
C9	0.91074 (7)	0.39464 (6)	0.87150 (4)	0.01382 (14)
H9A	0.8498 (12)	0.3827 (10)	0.9076 (6)	0.029000
C10	1.12036 (8)	0.55054 (8)	0.93050 (5)	0.02230 (19)
H10A	1.1449 (14)	0.4788 (12)	0.9259 (8)	0.049667
H10B	1.1554 (13)	0.5777 (15)	0.9727 (7)	0.051667
H10C	1.1594 (13)	0.5875 (13)	0.8930 (7)	0.041333
C11	0.94543 (10)	0.52162 (9)	0.98766 (4)	0.0271 (2)
H11A	0.9812 (15)	0.5542 (12)	1.0261 (7)	0.042000
H11B	0.9552 (13)	0.4465 (13)	0.9908 (7)	0.046333
H11C	0.8629 (15)	0.5370 (10)	0.9912 (7)	0.040000
C12	0.86443 (9)	0.35268 (6)	0.81444 (4)	0.01860 (16)
H12A	0.8490 (14)	0.2802 (10)	0.8217 (7)	0.040667
H12B	0.9251 (14)	0.3613 (11)	0.7792 (7)	0.042333
H12C	0.7874 (14)	0.3873 (12)	0.8029 (7)	0.045667
C13	1.01689 (9)	0.34488 (7)	0.88745 (6)	0.0237 (2)
H13A	1.0053 (14)	0.2707 (11)	0.8862 (8)	0.045333
H13B	1.0505 (15)	0.3631 (12)	0.9304 (9)	0.048000
H13C	1.0822 (16)	0.3596 (12)	0.8541 (8)	0.051333
C14	0.78969 (7)	0.47285 (5)	0.63325 (3)	0.01002 (12)
C15	0.82603 (7)	0.42270 (6)	0.58483 (3)	0.01233 (13)
H15A	0.8923 (12)	0.4523 (10)	0.5579 (6)	0.027000
C16	0.78524 (7)	0.33492 (6)	0.57248 (4)	0.01517 (15)
H16A	0.8133 (13)	0.2964 (10)	0.5337 (6)	0.035333
C17	0.70732 (8)	0.29738 (6)	0.61046 (4)	0.01602 (14)
H17A	0.6763 (13)	0.2279 (10)	0.6031 (7)	0.038667
C18	0.67003 (7)	0.34634 (6)	0.65963 (4)	0.01417 (14)
H18A	0.6108 (13)	0.3147 (10)	0.6903 (7)	0.033333
C19	0.70912 (7)	0.43550 (5)	0.67266 (3)	0.01037 (12)
C20	0.60329 (7)	0.44845 (6)	0.76421 (3)	0.01187 (13)
H20A	0.6274 (12)	0.3790 (9)	0.7804 (6)	0.026667
H20B	0.5195 (10)	0.4389 (9)	0.7460 (7)	0.026333
C21	0.53634 (7)	0.45617 (6)	0.88799 (4)	0.01315 (14)
H21A	0.4639 (11)	0.4213 (10)	0.8674 (6)	0.025000
C22	0.48064 (7)	0.60402 (6)	0.80771 (4)	0.01236 (13)
H22A	0.4785 (12)	0.6580 (9)	0.8420 (6)	0.025000
C23	0.61396 (8)	0.38123 (7)	0.91014 (4)	0.02053 (18)
H23A	0.5717 (14)	0.3371 (11)	0.9426 (7)	0.042333
H23B	0.6852 (14)	0.4149 (11)	0.9313 (7)	0.042333
H23C	0.6415 (13)	0.3359 (11)	0.8758 (7)	0.041667
C24	0.49925 (8)	0.51663 (7)	0.93998 (4)	0.01876 (17)
H24A	0.4407 (14)	0.5758 (12)	0.9264 (7)	0.036333
H24B	0.5692 (13)	0.5497 (11)	0.9614 (6)	0.035000
H24C	0.4614 (13)	0.4752 (11)	0.9734 (7)	0.038000
C25	0.49931 (7)	0.64751 (6)	0.74673 (5)	0.01704 (14)
H25A	0.4349 (12)	0.6996 (10)	0.7387 (7)	0.035667
H25B	0.4952 (12)	0.5946 (11)	0.7131 (7)	0.035333
H25C	0.5786 (13)	0.6811 (10)	0.7415 (7)	0.036333
C26	0.36756 (7)	0.55820 (7)	0.80854 (4)	0.01752 (16)
H26A	0.3053 (12)	0.6090 (10)	0.7960 (7)	0.036000
H26B	0.3449 (12)	0.5314 (11)	0.8522 (7)	0.037333
H26C	0.3630 (12)	0.5018 (11)	0.7775 (6)	0.034667
C27	0.77595 (6)	0.64129 (5)	0.62074 (3)	0.01012 (13)
C28	0.74256 (8)	0.64003 (6)	0.56205 (4)	0.01431 (14)
H28A	0.7562 (13)	0.5766 (10)	0.5369 (6)	0.029333
C29	0.69218 (8)	0.71649 (6)	0.53616 (4)	0.01813 (16)
H29A	0.6692 (14)	0.7148 (10)	0.4907 (6)	0.038333
C30	0.67548 (8)	0.79432 (6)	0.57071 (4)	0.01677 (16)
H30A	0.6390 (14)	0.8561 (10)	0.5524 (6)	0.036333
C31	0.70550 (7)	0.79597 (5)	0.63025 (3)	0.01309 (13)
H31A	0.6908 (13)	0.8577 (9)	0.6537 (6)	0.029333
C32	0.75541 (7)	0.71942 (5)	0.65749 (3)	0.00988 (12)
C33	0.74815 (7)	0.78803 (5)	0.75568 (4)	0.01164 (12)
H33A	0.6632 (10)	0.8093 (9)	0.7458 (7)	0.026667
H33B	0.7982 (11)	0.8500 (8)	0.7517 (7)	0.028333
C34	0.62751 (7)	0.80867 (5)	0.86342 (4)	0.01183 (13)
H34A	0.5632 (11)	0.7828 (10)	0.8330 (6)	0.026000
C35	0.86864 (7)	0.82275 (6)	0.86200 (4)	0.01279 (13)
H35A	0.8494 (12)	0.8932 (9)	0.8470 (6)	0.028000
C36	0.63052 (7)	0.91393 (6)	0.85997 (4)	0.01616 (14)
H36A	0.6590 (13)	0.9383 (10)	0.8174 (6)	0.036000
H36B	0.6865 (13)	0.9422 (10)	0.8952 (7)	0.037333
H36C	0.5486 (13)	0.9427 (10)	0.8683 (7)	0.036000
C37	0.59270 (8)	0.77705 (7)	0.92536 (4)	0.01775 (16)
H37A	0.5123 (13)	0.8041 (11)	0.9364 (7)	0.036333
H37B	0.6501 (13)	0.8007 (10)	0.9576 (7)	0.032667
H37C	0.5858 (13)	0.7038 (11)	0.9291 (6)	0.036000
C38	0.97436 (7)	0.78993 (7)	0.83201 (4)	0.01691 (15)
H38A	1.0371 (13)	0.8418 (11)	0.8360 (8)	0.041000
H38B	0.9612 (13)	0.7792 (11)	0.7842 (7)	0.042000
H38C	1.0018 (13)	0.7242 (11)	0.8526 (7)	0.036000
C39	0.88001 (8)	0.82429 (7)	0.92964 (4)	0.01780 (16)
H39A	0.9557 (15)	0.8575 (12)	0.9433 (7)	0.043333
H39B	0.8770 (13)	0.7537 (12)	0.9476 (7)	0.040000
H39C	0.8159 (15)	0.8629 (11)	0.9514 (7)	0.038000

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.00830 (4)	0.00808 (4)	0.01113 (4)	−0.00033 (3)	0.00037 (3)	0.00003 (3)
H1A	0.046000	0.039000	0.024000	−0.010000	0.003000	0.006000
H1B	0.049000	0.033000	0.023000	0.002000	−0.001000	−0.005000
In1	0.008364 (17)	0.007714 (17)	0.008460 (17)	0.000107 (15)	0.000162 (19)	−0.000133 (19)
P1	0.00994 (8)	0.00943 (8)	0.00829 (8)	0.00074 (6)	−0.00068 (6)	0.00063 (6)
P2	0.00855 (8)	0.01072 (8)	0.00868 (8)	−0.00177 (6)	0.00046 (6)	−0.00032 (6)
P3	0.01089 (8)	0.00767 (7)	0.00853 (7)	−0.00017 (7)	−0.00057 (7)	−0.00087 (6)
N1	0.0095 (2)	0.0137 (2)	0.0093 (2)	0.00094 (19)	−0.0002 (2)	0.0011 (3)
N2	0.0118 (3)	0.0116 (3)	0.0105 (3)	−0.0022 (2)	0.0014 (2)	−0.0027 (2)
N3	0.0142 (3)	0.0091 (2)	0.0085 (2)	0.0015 (2)	−0.0007 (2)	0.0000 (2)
N4	0.0103 (2)	0.0087 (3)	0.0073 (2)	0.0009 (2)	−0.0007 (2)	0.0001 (2)
C1	0.0101 (3)	0.0100 (3)	0.0084 (3)	0.0004 (2)	0.0012 (2)	−0.0002 (2)
C2	0.0142 (3)	0.0134 (3)	0.0105 (3)	−0.0001 (3)	0.0024 (2)	0.0007 (3)
H2A	0.027000	0.039000	0.018000	0.000000	−0.002000	0.005000
C3	0.0148 (3)	0.0158 (3)	0.0132 (3)	−0.0010 (3)	0.0044 (3)	0.0012 (3)
H3A	0.029000	0.045000	0.022000	−0.005000	0.009000	0.007000
C4	0.0114 (3)	0.0153 (3)	0.0157 (3)	−0.0008 (3)	0.0036 (3)	0.0006 (3)
H4A	0.017000	0.041000	0.033000	−0.004000	0.004000	0.002000
C5	0.0099 (3)	0.0148 (3)	0.0124 (3)	0.0002 (3)	0.0007 (2)	0.0005 (3)
H5A	0.020000	0.040000	0.023000	0.000000	−0.003000	0.004000
C6	0.0095 (3)	0.0108 (3)	0.0091 (3)	0.0008 (2)	0.0011 (2)	0.0001 (2)
C7	0.0101 (3)	0.0144 (4)	0.0099 (3)	0.0014 (3)	−0.0003 (2)	0.0008 (3)
H7A	0.026000	0.031000	0.027000	−0.009000	−0.001000	0.001000
H7B	0.024000	0.034000	0.029000	0.013000	0.001000	0.005000
C8	0.0159 (4)	0.0164 (4)	0.0104 (3)	−0.0014 (3)	−0.0020 (3)	−0.0003 (3)
H8A	0.034000	0.019000	0.030000	−0.001000	−0.004000	0.002000
C9	0.0149 (3)	0.0106 (3)	0.0159 (3)	0.0014 (3)	−0.0006 (3)	0.0025 (3)
H9A	0.033000	0.024000	0.030000	0.001000	0.010000	0.006000
C10	0.0167 (4)	0.0292 (5)	0.0209 (4)	0.0006 (4)	−0.0078 (3)	−0.0034 (4)
H10A	0.031000	0.046000	0.072000	0.013000	−0.009000	−0.015000
H10B	0.028000	0.089000	0.038000	−0.013000	0.001000	0.021000
H10C	0.031000	0.061000	0.032000	−0.004000	−0.011000	−0.008000
C11	0.0340 (6)	0.0353 (6)	0.0120 (4)	−0.0098 (5)	0.0003 (4)	0.0006 (4)
H11A	0.059000	0.047000	0.020000	−0.014000	−0.007000	−0.000000
H11B	0.029000	0.071000	0.039000	0.009000	0.010000	0.020000
H11C	0.063000	0.023000	0.034000	−0.002000	0.002000	0.008000
C12	0.0242 (4)	0.0114 (3)	0.0202 (4)	−0.0006 (3)	−0.0017 (3)	−0.0018 (3)
H12A	0.057000	0.016000	0.049000	−0.003000	−0.005000	−0.002000
H12B	0.038000	0.032000	0.057000	0.009000	−0.021000	−0.009000
H12C	0.052000	0.052000	0.033000	−0.012000	0.015000	−0.011000
C13	0.0203 (4)	0.0144 (4)	0.0364 (6)	0.0055 (3)	−0.0056 (4)	0.0050 (4)
H13A	0.049000	0.019000	0.068000	0.009000	−0.010000	0.004000
H13B	0.027000	0.044000	0.073000	0.011000	0.008000	0.007000
H13C	0.058000	0.044000	0.052000	0.018000	−0.027000	−0.004000
C14	0.0121 (3)	0.0091 (3)	0.0088 (3)	0.0011 (2)	0.0001 (2)	−0.0014 (2)
C15	0.0153 (3)	0.0117 (3)	0.0101 (3)	0.0002 (3)	0.0012 (2)	−0.0022 (3)
H15A	0.028000	0.029000	0.024000	−0.001000	0.009000	−0.002000
C16	0.0187 (4)	0.0131 (3)	0.0137 (3)	−0.0007 (3)	0.0009 (3)	−0.0060 (3)
H16A	0.041000	0.034000	0.031000	−0.001000	0.009000	−0.018000
C17	0.0184 (4)	0.0125 (3)	0.0172 (4)	−0.0028 (3)	0.0008 (3)	−0.0056 (3)
H17A	0.046000	0.026000	0.044000	−0.014000	0.007000	−0.017000
C18	0.0144 (3)	0.0124 (3)	0.0158 (4)	−0.0031 (3)	0.0016 (3)	−0.0041 (3)
H18A	0.037000	0.030000	0.033000	−0.015000	0.011000	−0.006000
C19	0.0106 (3)	0.0101 (3)	0.0104 (3)	−0.0007 (2)	0.0002 (2)	−0.0024 (2)
C20	0.0111 (3)	0.0124 (3)	0.0121 (3)	−0.0028 (3)	0.0014 (2)	−0.0020 (2)
H20A	0.032000	0.018000	0.030000	−0.000000	0.005000	0.003000
H20B	0.018000	0.035000	0.026000	−0.006000	−0.002000	−0.005000
C21	0.0131 (3)	0.0156 (3)	0.0108 (3)	−0.0038 (3)	0.0009 (3)	0.0012 (3)
H21A	0.023000	0.027000	0.025000	−0.008000	−0.001000	−0.002000
C22	0.0097 (3)	0.0155 (3)	0.0119 (3)	0.0004 (3)	0.0002 (2)	−0.0020 (3)
H22A	0.028000	0.023000	0.024000	0.000000	−0.001000	−0.007000
C23	0.0205 (4)	0.0223 (4)	0.0189 (4)	0.0001 (3)	0.0022 (3)	0.0076 (3)
H23A	0.045000	0.038000	0.044000	0.002000	0.011000	0.023000
H23B	0.053000	0.038000	0.036000	0.018000	0.007000	0.001000
H23C	0.031000	0.049000	0.045000	0.001000	−0.012000	0.008000
C24	0.0240 (4)	0.0220 (4)	0.0103 (3)	−0.0059 (3)	0.0030 (3)	−0.0014 (3)
H24A	0.047000	0.034000	0.028000	0.013000	0.002000	−0.001000
H24B	0.045000	0.036000	0.024000	−0.010000	0.012000	0.005000
H24C	0.035000	0.051000	0.028000	−0.017000	0.000000	−0.011000
C25	0.0169 (3)	0.0189 (3)	0.0153 (4)	0.0028 (3)	−0.0010 (3)	0.0018 (4)
H25A	0.033000	0.038000	0.036000	0.014000	−0.001000	0.010000
H25B	0.025000	0.044000	0.037000	−0.009000	0.000000	0.013000
H25C	0.054000	0.034000	0.021000	−0.000000	0.000000	−0.005000
C26	0.0106 (3)	0.0233 (4)	0.0186 (4)	−0.0014 (3)	−0.0011 (3)	−0.0036 (3)
H26A	0.021000	0.038000	0.049000	0.006000	−0.005000	0.007000
H26B	0.031000	0.039000	0.042000	−0.008000	−0.001000	−0.018000
H26C	0.027000	0.049000	0.028000	−0.007000	0.004000	0.008000
C27	0.0132 (3)	0.0094 (3)	0.0078 (3)	0.0014 (2)	−0.0007 (2)	0.0000 (2)
C28	0.0204 (4)	0.0131 (3)	0.0094 (3)	0.0043 (3)	−0.0032 (3)	−0.0013 (2)
H28A	0.043000	0.024000	0.021000	0.010000	−0.003000	−0.006000
C29	0.0268 (4)	0.0171 (4)	0.0105 (3)	0.0086 (3)	−0.0056 (3)	−0.0006 (3)
H29A	0.062000	0.035000	0.018000	0.016000	−0.011000	−0.000000
C30	0.0240 (4)	0.0153 (4)	0.0111 (3)	0.0084 (3)	−0.0028 (3)	0.0011 (3)
H30A	0.057000	0.025000	0.027000	0.018000	−0.006000	0.006000
C31	0.0173 (3)	0.0115 (3)	0.0105 (3)	0.0048 (3)	−0.0010 (3)	0.0006 (2)
H31A	0.044000	0.018000	0.026000	0.009000	−0.002000	−0.003000
C32	0.0123 (3)	0.0086 (3)	0.0088 (3)	0.0015 (3)	−0.0009 (2)	0.0001 (2)
C33	0.0162 (3)	0.0087 (2)	0.0101 (3)	0.0013 (2)	−0.0001 (3)	−0.0004 (2)
H33A	0.026000	0.028000	0.026000	0.011000	−0.002000	−0.002000
H33B	0.039000	0.017000	0.029000	−0.007000	0.002000	−0.000000
C34	0.0137 (3)	0.0112 (3)	0.0106 (3)	0.0013 (2)	0.0006 (3)	−0.0010 (3)
H34A	0.023000	0.029000	0.026000	0.000000	−0.005000	−0.005000
C35	0.0144 (3)	0.0108 (3)	0.0133 (3)	−0.0023 (3)	−0.0006 (3)	−0.0015 (3)
H35A	0.033000	0.017000	0.034000	−0.002000	−0.002000	−0.000000
C36	0.0206 (4)	0.0116 (3)	0.0162 (3)	0.0035 (3)	0.0009 (3)	−0.0008 (3)
H36A	0.052000	0.028000	0.028000	0.003000	0.010000	0.006000
H36B	0.034000	0.028000	0.050000	0.012000	0.009000	−0.000000
H36C	0.047000	0.024000	0.037000	−0.004000	−0.008000	−0.007000
C37	0.0221 (4)	0.0176 (4)	0.0136 (4)	−0.0014 (3)	0.0036 (3)	−0.0004 (3)
H37A	0.033000	0.038000	0.038000	0.012000	0.014000	0.002000
H37B	0.042000	0.019000	0.037000	−0.002000	0.009000	0.001000
H37C	0.043000	0.042000	0.023000	−0.009000	−0.004000	−0.001000
C38	0.0146 (4)	0.0182 (4)	0.0179 (4)	−0.0040 (3)	0.0011 (3)	−0.0027 (3)
H38A	0.027000	0.044000	0.052000	−0.016000	0.005000	−0.011000
H38B	0.039000	0.038000	0.049000	0.014000	0.009000	0.016000
H38C	0.033000	0.051000	0.024000	0.001000	0.001000	−0.007000
C39	0.0190 (4)	0.0203 (4)	0.0142 (4)	−0.0029 (3)	−0.0026 (3)	−0.0041 (3)
H39A	0.035000	0.060000	0.035000	−0.021000	−0.007000	−0.009000
H39B	0.040000	0.048000	0.032000	0.006000	0.004000	−0.013000
H39C	0.051000	0.034000	0.029000	−0.003000	−0.005000	0.005000

Geometric parameters (Å, º)

Ni1—H1A	1.660 (16)	C14—C19	1.4330 (11)
Ni1—H1B	1.680 (16)	C15—H15A	1.099 (14)
Ni1—In1	2.4787 (1)	C15—C16	1.3982 (12)
Ni1—P1	2.2832 (2)	C16—H16A	1.094 (14)
Ni1—P2	2.2528 (2)	C16—C17	1.3920 (13)
Ni1—P3	2.2502 (2)	C17—H17A	1.091 (14)
H1A—H1B	0.98 (2)	C17—C18	1.3945 (12)
In1—N1	2.1114 (6)	C18—H18A	1.101 (14)
In1—N2	2.1231 (7)	C18—C19	1.4124 (11)
In1—N3	2.1141 (7)	C20—H20A	1.113 (14)
In1—N4	2.3681 (7)	C20—H20B	1.112 (12)
P1—C7	1.8649 (9)	C21—H21A	1.120 (13)
P1—C8	1.8706 (9)	C21—C23	1.5283 (13)
P1—C9	1.8648 (8)	C21—C24	1.5342 (13)
P2—C20	1.8728 (8)	C22—H22A	1.103 (13)
P2—C21	1.8587 (8)	C22—C25	1.5312 (14)
P2—C22	1.8786 (8)	C22—C26	1.5334 (12)
P3—C33	1.8882 (8)	C23—H23A	1.102 (15)
P3—C34	1.8678 (8)	C23—H23B	1.107 (18)
P3—C35	1.8553 (8)	C23—H23C	1.072 (17)
N1—C6	1.3643 (11)	C24—H24A	1.160 (16)
N1—C7	1.4437 (11)	C24—H24B	1.093 (16)
N2—C19	1.3668 (10)	C24—H24C	1.071 (16)
N2—C20	1.4457 (10)	C25—H25A	1.107 (13)
N3—C32	1.3708 (10)	C25—H25B	1.081 (16)
N3—C33	1.4410 (10)	C25—H25C	1.090 (15)
N4—C1	1.4633 (10)	C26—H26A	1.096 (14)
N4—C14	1.4569 (10)	C26—H26B	1.094 (16)
N4—C27	1.4611 (10)	C26—H26C	1.079 (16)
C1—C2	1.3876 (11)	C27—C28	1.3854 (11)
C1—C6	1.4307 (11)	C27—C32	1.4285 (11)
C2—H2A	1.061 (13)	C28—H28A	1.096 (13)
C2—C3	1.4000 (12)	C28—C29	1.3985 (12)
C3—H3A	1.073 (13)	C29—H29A	1.063 (14)
C3—C4	1.3947 (12)	C29—C30	1.3890 (13)
C4—H4A	1.091 (13)	C30—H30A	1.084 (14)
C4—C5	1.3927 (11)	C30—C31	1.3925 (12)
C5—H5A	1.097 (13)	C31—H31A	1.057 (13)
C5—C6	1.4133 (11)	C31—C32	1.4101 (11)
C7—H7A	1.106 (14)	C33—H33A	1.106 (12)
C7—H7B	1.108 (14)	C33—H33B	1.093 (12)
C8—H8A	1.105 (14)	C34—H34A	1.109 (13)
C8—C10	1.5350 (13)	C34—C36	1.5328 (12)
C8—C11	1.5311 (14)	C34—C37	1.5313 (12)
C9—H9A	1.116 (14)	C35—H35A	1.104 (13)
C9—C12	1.5328 (13)	C35—C38	1.5340 (13)
C9—C13	1.5276 (13)	C35—C39	1.5324 (13)
C10—H10A	1.090 (16)	C36—H36A	1.081 (14)
C10—H10B	1.116 (17)	C36—H36B	1.125 (17)
C10—H10C	1.110 (17)	C36—H36C	1.101 (16)
C11—H11A	1.080 (15)	C37—H37A	1.086 (15)
C11—H11B	1.101 (18)	C37—H37B	1.067 (16)
C11—H11C	1.035 (17)	C37—H37C	1.072 (16)
C12—H12A	1.083 (14)	C38—H38A	1.080 (15)
C12—H12B	1.094 (18)	C38—H38B	1.102 (17)
C12—H12C	1.099 (18)	C38—H38C	1.115 (16)
C13—H13A	1.088 (15)	C39—H39A	1.087 (16)
C13—H13B	1.09 (2)	C39—H39B	1.105 (18)
C13—H13C	1.12 (2)	C39—H39C	1.081 (17)
C14—C15	1.3864 (11)
H1B—Ni1—H1A	34.2 (7)	C15—C14—N4	121.39 (7)
In1—Ni1—H1A	160.4 (6)	C19—C14—N4	117.96 (6)
In1—Ni1—H1B	162.3 (7)	C19—C14—C15	120.62 (7)
P1—Ni1—H1A	88.9 (6)	H15A—C15—C14	117.7 (7)
P1—Ni1—H1B	93.6 (7)	C16—C15—C14	121.54 (8)
P1—Ni1—In1	81.143 (6)	C16—C15—H15A	120.6 (7)
P2—Ni1—H1A	89.0 (6)	H16A—C16—C15	121.0 (8)
P2—Ni1—H1B	114.2 (7)	C17—C16—C15	118.61 (7)
P2—Ni1—In1	82.401 (6)	C17—C16—H16A	120.4 (8)
P2—Ni1—P1	122.762 (8)	H17A—C17—C16	120.5 (8)
P3—Ni1—H1A	115.0 (6)	C18—C17—C16	120.85 (8)
P3—Ni1—H1B	83.5 (6)	C18—C17—H17A	118.6 (8)
P3—Ni1—In1	84.563 (6)	H18A—C18—C17	120.1 (8)
P3—Ni1—P1	120.211 (9)	C19—C18—C17	121.58 (8)
P3—Ni1—P2	112.153 (9)	C19—C18—H18A	118.3 (8)
H1B—H1A—Ni1	74.0 (16)	C14—C19—N2	118.77 (7)
H1A—H1B—Ni1	71.8 (15)	C18—C19—N2	124.42 (7)
N1—In1—Ni1	104.66 (2)	C18—C19—C14	116.80 (7)
N2—In1—Ni1	102.740 (18)	N2—C20—P2	108.29 (5)
N2—In1—N1	116.48 (3)	H20A—C20—P2	108.3 (7)
N3—In1—Ni1	103.277 (18)	H20A—C20—N2	114.2 (7)
N3—In1—N1	111.74 (3)	H20B—C20—P2	110.0 (7)
N3—In1—N2	115.83 (3)	H20B—C20—N2	111.4 (8)
N4—In1—Ni1	178.627 (16)	H20B—C20—H20A	104.5 (10)
N4—In1—N1	76.59 (3)	H21A—C21—P2	106.6 (7)
N4—In1—N2	76.12 (2)	C23—C21—P2	112.44 (6)
N4—In1—N3	76.66 (2)	C23—C21—H21A	107.6 (8)
C7—P1—Ni1	117.47 (3)	C24—C21—P2	110.05 (6)
C8—P1—Ni1	110.57 (3)	C24—C21—H21A	110.1 (7)
C8—P1—C7	103.32 (4)	C24—C21—C23	109.97 (8)
C9—P1—Ni1	116.57 (3)	H22A—C22—P2	104.7 (7)
C9—P1—C7	102.06 (4)	C25—C22—P2	110.99 (6)
C9—P1—C8	105.36 (4)	C25—C22—H22A	109.9 (7)
C20—P2—Ni1	117.98 (3)	C26—C22—P2	115.87 (6)
C21—P2—Ni1	114.43 (3)	C26—C22—H22A	106.3 (7)
C21—P2—C20	102.58 (4)	C26—C22—C25	108.94 (7)
C22—P2—Ni1	117.37 (3)	H23A—C23—C21	110.0 (9)
C22—P2—C20	100.54 (4)	H23B—C23—C21	108.3 (8)
C22—P2—C21	101.40 (4)	H23B—C23—H23A	109.8 (12)
C33—P3—Ni1	118.84 (2)	H23C—C23—C21	113.4 (8)
C34—P3—Ni1	112.79 (3)	H23C—C23—H23A	105.6 (12)
C34—P3—C33	99.09 (4)	H23C—C23—H23B	109.8 (11)
C35—P3—Ni1	118.85 (3)	H24A—C24—C21	113.9 (8)
C35—P3—C33	99.58 (4)	H24B—C24—C21	111.1 (8)
C35—P3—C34	104.91 (4)	H24B—C24—H24A	105.8 (12)
C6—N1—In1	113.00 (5)	H24C—C24—C21	110.1 (8)
C7—N1—In1	115.69 (5)	H24C—C24—H24A	109.7 (12)
C7—N1—C6	119.47 (6)	H24C—C24—H24B	105.9 (11)
C19—N2—In1	112.98 (5)	H25A—C25—C22	108.9 (8)
C20—N2—In1	118.06 (5)	H25B—C25—C22	109.2 (8)
C20—N2—C19	120.63 (7)	H25B—C25—H25A	109.8 (11)
C32—N3—In1	113.14 (5)	H25C—C25—C22	114.4 (8)
C33—N3—In1	118.70 (5)	H25C—C25—H25A	107.9 (11)
C33—N3—C32	119.67 (6)	H25C—C25—H25B	106.5 (11)
C1—N4—In1	103.16 (5)	H26A—C26—C22	109.2 (8)
C14—N4—In1	103.42 (4)	H26B—C26—C22	113.2 (8)
C14—N4—C1	115.80 (6)	H26B—C26—H26A	107.3 (11)
C27—N4—In1	102.68 (4)	H26C—C26—C22	111.6 (8)
C27—N4—C1	113.54 (6)	H26C—C26—H26A	108.0 (11)
C27—N4—C14	115.74 (6)	H26C—C26—H26B	107.4 (11)
C2—C1—N4	121.39 (7)	C28—C27—N4	121.17 (7)
C6—C1—N4	117.98 (7)	C32—C27—N4	117.94 (6)
C6—C1—C2	120.56 (7)	C32—C27—C28	120.89 (7)
H2A—C2—C1	118.5 (8)	H28A—C28—C27	117.5 (7)
C3—C2—C1	121.47 (8)	C29—C28—C27	121.21 (8)
C3—C2—H2A	120.0 (8)	C29—C28—H28A	121.3 (7)
H3A—C3—C2	122.3 (8)	H29A—C29—C28	120.0 (8)
C4—C3—C2	118.65 (7)	C30—C29—C28	118.55 (8)
C4—C3—H3A	119.0 (8)	C30—C29—H29A	121.4 (8)
H4A—C4—C3	119.0 (7)	H30A—C30—C29	121.4 (8)
C5—C4—C3	120.74 (7)	C31—C30—C29	121.11 (8)
C5—C4—H4A	120.2 (8)	C31—C30—H30A	117.5 (8)
H5A—C5—C4	119.1 (7)	H31A—C31—C30	116.9 (7)
C6—C5—C4	121.60 (8)	C32—C31—C30	121.37 (7)
C6—C5—H5A	119.3 (7)	C32—C31—H31A	121.7 (7)
C1—C6—N1	119.13 (7)	C27—C32—N3	119.29 (7)
C5—C6—N1	123.89 (8)	C31—C32—N3	123.92 (7)
C5—C6—C1	116.98 (7)	C31—C32—C27	116.79 (7)
N1—C7—P1	108.68 (6)	N3—C33—P3	111.65 (5)
H7A—C7—P1	106.3 (7)	H33A—C33—P3	107.9 (8)
H7A—C7—N1	115.1 (7)	H33A—C33—N3	111.4 (7)
H7B—C7—P1	109.5 (7)	H33B—C33—P3	107.4 (8)
H7B—C7—N1	111.0 (7)	H33B—C33—N3	112.0 (7)
H7B—C7—H7A	106.1 (11)	H33B—C33—H33A	106.1 (10)
H8A—C8—P1	103.7 (8)	H34A—C34—P3	102.8 (7)
C10—C8—P1	117.17 (7)	C36—C34—P3	114.74 (6)
C10—C8—H8A	106.5 (8)	C36—C34—H34A	109.0 (7)
C11—C8—P1	110.50 (7)	C37—C34—P3	113.44 (6)
C11—C8—H8A	106.8 (8)	C37—C34—H34A	105.4 (7)
C11—C8—C10	111.25 (8)	C37—C34—C36	110.66 (7)
H9A—C9—P1	104.6 (7)	H35A—C35—P3	105.6 (8)
C12—C9—P1	109.99 (6)	C38—C35—P3	108.60 (6)
C12—C9—H9A	107.7 (8)	C38—C35—H35A	109.4 (8)
C13—C9—P1	116.67 (6)	C39—C35—P3	113.31 (6)
C13—C9—H9A	108.7 (8)	C39—C35—H35A	108.1 (7)
C13—C9—C12	108.81 (8)	C39—C35—C38	111.56 (7)
H10A—C10—C8	112.4 (9)	H36A—C36—C34	112.3 (8)
H10B—C10—C8	109.5 (9)	H36B—C36—C34	110.1 (8)
H10B—C10—H10A	108.4 (14)	H36B—C36—H36A	108.1 (11)
H10C—C10—C8	112.4 (8)	H36C—C36—C34	110.5 (8)
H10C—C10—H10A	105.8 (13)	H36C—C36—H36A	108.7 (12)
H10C—C10—H10B	108.3 (12)	H36C—C36—H36B	107.0 (11)
H11A—C11—C8	109.7 (9)	H37A—C37—C34	110.5 (8)
H11B—C11—C8	113.2 (8)	H37B—C37—C34	110.0 (8)
H11B—C11—H11A	109.8 (13)	H37B—C37—H37A	108.7 (12)
H11C—C11—C8	111.6 (8)	H37C—C37—C34	113.0 (8)
H11C—C11—H11A	103.8 (13)	H37C—C37—H37A	105.7 (12)
H11C—C11—H11B	108.4 (12)	H37C—C37—H37B	108.6 (11)
H12A—C12—C9	109.0 (9)	H38A—C38—C35	110.1 (9)
H12B—C12—C9	108.3 (8)	H38B—C38—C35	110.7 (8)
H12B—C12—H12A	109.8 (12)	H38B—C38—H38A	106.4 (12)
H12C—C12—C9	109.4 (8)	H38C—C38—C35	109.6 (8)
H12C—C12—H12A	109.4 (12)	H38C—C38—H38A	110.6 (12)
H12C—C12—H12B	110.8 (11)	H38C—C38—H38B	109.4 (11)
H13A—C13—C9	110.6 (9)	H39A—C39—C35	111.5 (9)
H13B—C13—C9	114.6 (9)	H39B—C39—C35	110.4 (8)
H13B—C13—H13A	108.3 (13)	H39B—C39—H39A	109.7 (13)
H13C—C13—C9	110.9 (8)	H39C—C39—C35	113.2 (8)
H13C—C13—H13A	105.4 (13)	H39C—C39—H39A	104.8 (12)
H13C—C13—H13B	106.6 (13)	H39C—C39—H39B	106.9 (11)
In1—N1—C6—C1	−26.71 (6)	N2—C19—C18—C17	−179.40 (8)
In1—N1—C6—C5	152.14 (5)	N3—C32—C27—N4	−4.20 (9)
In1—N1—C7—P1	29.24 (4)	N3—C32—C27—C28	176.48 (8)
In1—N2—C19—C14	−26.58 (6)	N3—C32—C31—C30	−178.37 (9)
In1—N2—C19—C18	152.20 (6)	N4—C1—C2—C3	177.50 (7)
In1—N2—C20—P2	23.16 (5)	N4—C1—C6—C5	−176.83 (7)
In1—N3—C32—C27	−22.26 (6)	N4—C14—C15—C16	178.54 (7)
In1—N3—C32—C31	157.58 (6)	N4—C14—C19—C18	−177.91 (7)
In1—N3—C33—P3	14.20 (5)	N4—C27—C28—C29	−176.42 (8)
In1—N4—C1—C2	−157.34 (5)	N4—C27—C32—C31	175.95 (7)
In1—N4—C1—C6	19.55 (5)	C1—C2—C3—C4	−1.10 (10)
In1—N4—C14—C15	−157.03 (5)	C1—C6—C5—C4	−0.45 (9)
In1—N4—C14—C19	21.07 (5)	C2—C3—C4—C5	0.73 (10)
In1—N4—C27—C28	−156.69 (5)	C3—C4—C5—C6	0.04 (10)
In1—N4—C27—C32	24.00 (5)	C14—C15—C16—C17	−0.78 (10)
P1—C7—N1—C6	169.58 (5)	C14—C19—C18—C17	−0.60 (9)
P2—C20—N2—C19	169.24 (5)	C15—C16—C17—C18	0.40 (10)
P3—C33—N3—C32	160.05 (6)	C16—C17—C18—C19	0.30 (11)
N1—C6—C1—N4	2.11 (8)	C27—C28—C29—C30	−0.33 (11)
N1—C6—C1—C2	179.03 (7)	C27—C32—C31—C30	1.47 (10)
N1—C6—C5—C4	−179.33 (8)	C28—C29—C30—C31	−1.60 (12)
N2—C19—C14—N4	0.96 (8)	C29—C30—C31—C32	0.99 (12)
N2—C19—C14—C15	179.08 (7)

(GOJNIF_HAR_NoMoRe)

Crystal data

C39H62InN4NiP3	Dx = 1.415 Mg m^−3
Mr = 853.39	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 9537 reflections
a = 12.2127 (4) Å	θ = 2.3–36.4°
b = 14.5402 (5) Å	µ = 1.20 mm^−1
c = 22.5601 (8) Å	T = 100 K
V = 4006.1 (2) Å^3	Block, gold
Z = 4	0.14 × 0.08 × 0.06 mm
F(000) = 1784.150

Data collection

Bruker Photon-II CMOS diffractometer	18741 reflections with I ≥ 2u(I)
φ and ω scans	Rint = 0.036
Absorption correction: multi-scan SADABS. R.Blessing, 1995	θmax = 36.4°, θmin = 2.3°
Tmin = 0.701, Tmax = 0.747	h = −20→20
237431 measured reflections	k = −24→24
19473 independent reflections	l = −37→37

Refinement

Refinement on F^2	0 constraints
Least-squares matrix: full	Only H-atom coordinates refined
R[F^2 > 2σ(F^2)] = 0.016	w = 1/[σ^2(Fo^2) + (0.0239P)^2 + 0.5897P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.040	(Δ/σ)max = 0.001
S = 0.96	Δρmax = 0.34 e Å^−3
19473 reflections	Δρmin = −0.55 e Å^−3
619 parameters	Absolute structure: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
0 restraints	Absolute structure parameter: 0.003 (5)

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

	x	y	z	Uiso*/Ueq
Ni1	0.755816 (9)	0.598650 (7)	0.856150 (5)	0.009304 (19)
H1A	0.7315 (18)	0.5702 (15)	0.9260 (9)	0.037000
H1B	0.753 (2)	0.6337 (15)	0.9273 (9)	0.035333
In1	0.798239 (4)	0.580829 (3)	0.749322 (3)	0.008315 (11)
P1	0.918454 (18)	0.522248 (15)	0.864338 (9)	0.00934 (3)
P2	0.599028 (18)	0.528565 (15)	0.829176 (10)	0.00942 (3)
P3	0.753619 (19)	0.750093 (15)	0.835678 (9)	0.00916 (3)
N1	0.96176 (5)	0.53381 (5)	0.74727 (4)	0.01093 (10)
N2	0.67666 (6)	0.48666 (5)	0.72035 (3)	0.01136 (12)
N3	0.78427 (6)	0.71632 (5)	0.71619 (3)	0.01066 (11)
N4	0.83415 (6)	0.56338 (5)	0.64679 (3)	0.00883 (11)
C1	0.95346 (6)	0.57171 (5)	0.64336 (4)	0.00957 (12)
C2	1.00523 (7)	0.59713 (6)	0.59110 (4)	0.01287 (14)
H2A	0.9573 (14)	0.6117 (12)	0.5540 (6)	0.028333
C3	1.11901 (8)	0.60861 (6)	0.58831 (4)	0.01475 (15)
H3A	1.1608 (15)	0.6284 (13)	0.5481 (7)	0.032000
C4	1.18035 (7)	0.59547 (6)	0.63979 (4)	0.01430 (14)
H4A	1.2684 (13)	0.6058 (12)	0.6377 (8)	0.030333
C5	1.12982 (7)	0.57046 (6)	0.69273 (4)	0.01248 (14)
H5A	1.1801 (13)	0.5630 (12)	0.7329 (7)	0.028000
C6	1.01531 (7)	0.55739 (6)	0.69640 (4)	0.00990 (13)
C7	1.01947 (7)	0.53661 (6)	0.80306 (4)	0.01156 (14)
H7A	1.0634 (14)	0.6011 (12)	0.8127 (7)	0.028000
H7B	1.0828 (14)	0.4829 (12)	0.8052 (7)	0.029000
C8	0.99543 (8)	0.56223 (7)	0.93121 (4)	0.01429 (15)
H8A	0.9801 (15)	0.6381 (12)	0.9321 (7)	0.027667
C9	0.91080 (8)	0.39463 (6)	0.87150 (4)	0.01393 (14)
H9A	0.8502 (15)	0.3832 (11)	0.9078 (7)	0.029667
C10	1.12038 (9)	0.55058 (9)	0.93051 (5)	0.02237 (19)
H10A	1.1454 (16)	0.4783 (14)	0.9261 (10)	0.050333
H10B	1.1554 (16)	0.5768 (17)	0.9739 (9)	0.051667
H10C	1.1603 (15)	0.5854 (15)	0.8926 (8)	0.041667
C11	0.94552 (11)	0.52155 (10)	0.98768 (5)	0.0270 (2)
H11A	0.9871 (17)	0.5546 (14)	1.0255 (8)	0.042000
H11B	0.9561 (16)	0.4456 (15)	0.9906 (9)	0.046667
H11C	0.8635 (17)	0.5359 (12)	0.9916 (8)	0.040000
C12	0.86444 (9)	0.35268 (7)	0.81443 (5)	0.01864 (17)
H12A	0.8484 (17)	0.2809 (11)	0.8223 (9)	0.041333
H12B	0.9250 (17)	0.3606 (13)	0.7799 (9)	0.043000
H12C	0.7863 (17)	0.3887 (14)	0.8039 (8)	0.046000
C13	1.01684 (10)	0.34490 (7)	0.88744 (6)	0.0237 (2)
H13A	1.0056 (17)	0.2705 (12)	0.8869 (9)	0.045667
H13B	1.0515 (17)	0.3624 (15)	0.9296 (10)	0.048333
H13C	1.0830 (19)	0.3608 (14)	0.8551 (9)	0.051667
C14	0.78963 (7)	0.47286 (5)	0.63325 (3)	0.01011 (12)
C15	0.82600 (7)	0.42271 (6)	0.58483 (4)	0.01240 (13)
H15A	0.8929 (14)	0.4529 (12)	0.5581 (7)	0.027333
C16	0.78525 (8)	0.33492 (6)	0.57248 (4)	0.01526 (15)
H16A	0.8119 (16)	0.2970 (13)	0.5323 (8)	0.036000
C17	0.70728 (8)	0.29739 (6)	0.61048 (4)	0.01609 (15)
H17A	0.6752 (16)	0.2269 (12)	0.6027 (8)	0.039333
C18	0.67007 (8)	0.34633 (6)	0.65965 (4)	0.01425 (15)
H18A	0.6109 (15)	0.3151 (12)	0.6902 (8)	0.034000
C19	0.70913 (7)	0.43549 (5)	0.67266 (4)	0.01043 (12)
C20	0.60325 (7)	0.44845 (6)	0.76424 (4)	0.01194 (14)
H20A	0.6269 (14)	0.3788 (11)	0.7808 (7)	0.027000
H20B	0.5199 (12)	0.4394 (11)	0.7455 (7)	0.027000
C21	0.53633 (7)	0.45619 (6)	0.88799 (4)	0.01321 (14)
H21A	0.4653 (13)	0.4218 (12)	0.8680 (7)	0.025000
C22	0.48066 (7)	0.60401 (6)	0.80770 (4)	0.01243 (13)
H22A	0.4783 (14)	0.6577 (11)	0.8418 (7)	0.025333
C23	0.61403 (9)	0.38122 (8)	0.91014 (5)	0.02053 (18)
H23A	0.5723 (17)	0.3376 (13)	0.9429 (9)	0.043000
H23B	0.6857 (17)	0.4150 (14)	0.9322 (9)	0.042667
H23C	0.6414 (15)	0.3353 (14)	0.8759 (9)	0.042333
C24	0.49921 (9)	0.51666 (8)	0.93998 (4)	0.01882 (17)
H24A	0.4395 (17)	0.5763 (14)	0.9255 (8)	0.036667
H24B	0.5685 (16)	0.5499 (13)	0.9612 (7)	0.035333
H24C	0.4609 (16)	0.4765 (13)	0.9738 (8)	0.038333
C25	0.49929 (8)	0.64748 (7)	0.74674 (5)	0.01718 (15)
H25A	0.4347 (14)	0.6998 (12)	0.7385 (8)	0.036000
H25B	0.4947 (14)	0.5934 (13)	0.7135 (8)	0.035667
H25C	0.5788 (16)	0.6802 (12)	0.7410 (7)	0.036667
C26	0.36760 (8)	0.55818 (7)	0.80853 (5)	0.01755 (17)
H26A	0.3048 (14)	0.6098 (13)	0.7978 (8)	0.036667
H26B	0.3438 (15)	0.5299 (13)	0.8521 (8)	0.037667
H26C	0.3631 (14)	0.5020 (13)	0.7779 (7)	0.035333
C27	0.77588 (7)	0.64129 (6)	0.62077 (4)	0.01021 (13)
C28	0.74258 (8)	0.64005 (6)	0.56207 (4)	0.01443 (14)
H28A	0.7556 (16)	0.5753 (11)	0.5375 (7)	0.029333
C29	0.69218 (9)	0.71653 (7)	0.53615 (4)	0.01817 (17)
H29A	0.6692 (16)	0.7140 (12)	0.4909 (7)	0.038333
C30	0.67553 (8)	0.79432 (7)	0.57069 (4)	0.01690 (16)
H30A	0.6396 (17)	0.8561 (12)	0.5519 (8)	0.036667
C31	0.70552 (8)	0.79596 (6)	0.63024 (4)	0.01321 (13)
H31A	0.6910 (15)	0.8575 (10)	0.6524 (7)	0.029333
C32	0.75544 (7)	0.71940 (6)	0.65748 (3)	0.01000 (12)
C33	0.74812 (7)	0.78800 (5)	0.75566 (4)	0.01175 (12)
H33A	0.6623 (13)	0.8085 (11)	0.7459 (7)	0.027333
H33B	0.7982 (12)	0.8493 (10)	0.7518 (7)	0.028667
C34	0.62755 (7)	0.80867 (6)	0.86343 (4)	0.01191 (13)
H34A	0.5639 (13)	0.7830 (11)	0.8333 (7)	0.026000
C35	0.86864 (7)	0.82277 (6)	0.86198 (4)	0.01293 (14)
H35A	0.8485 (15)	0.8925 (11)	0.8472 (7)	0.028333
C36	0.63049 (8)	0.91393 (6)	0.85998 (4)	0.01625 (15)
H36A	0.6582 (16)	0.9379 (12)	0.8189 (8)	0.036333
H36B	0.6860 (16)	0.9435 (13)	0.8956 (9)	0.037667
H36C	0.5478 (16)	0.9421 (12)	0.8686 (8)	0.036000
C37	0.59270 (9)	0.77704 (7)	0.92539 (4)	0.01787 (16)
H37A	0.5123 (15)	0.8045 (14)	0.9364 (8)	0.036667
H37B	0.6498 (15)	0.8009 (12)	0.9568 (8)	0.032667
H37C	0.5859 (15)	0.7045 (13)	0.9295 (7)	0.036000
C38	0.97440 (8)	0.78990 (7)	0.83201 (5)	0.01697 (16)
H38A	1.0371 (15)	0.8411 (13)	0.8362 (9)	0.041000
H38B	0.9616 (16)	0.7800 (13)	0.7837 (9)	0.041667
H38C	1.0007 (15)	0.7238 (13)	0.8528 (8)	0.035667
C39	0.88002 (9)	0.82427 (7)	0.92964 (4)	0.01793 (17)
H39A	0.9530 (17)	0.8583 (15)	0.9448 (8)	0.043667
H39B	0.8752 (16)	0.7534 (14)	0.9474 (8)	0.040000
H39C	0.8164 (18)	0.8630 (13)	0.9515 (8)	0.038000

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.00845 (4)	0.00819 (4)	0.01127 (4)	−0.00035 (3)	0.00037 (3)	0.00002 (3)
H1A	0.047000	0.040000	0.024000	−0.010000	0.003000	0.006000
H1B	0.049000	0.034000	0.023000	0.002000	−0.001000	−0.005000
In1	0.008502 (19)	0.007840 (19)	0.008604 (19)	0.000102 (15)	0.000154 (19)	−0.000134 (19)
P1	0.01006 (8)	0.00953 (8)	0.00843 (8)	0.00075 (7)	−0.00069 (6)	0.00060 (6)
P2	0.00865 (8)	0.01082 (8)	0.00878 (8)	−0.00176 (7)	0.00046 (6)	−0.00029 (7)
P3	0.01105 (8)	0.00777 (7)	0.00865 (8)	−0.00019 (7)	−0.00055 (7)	−0.00086 (6)
N1	0.0095 (2)	0.0137 (3)	0.0095 (3)	0.0010 (2)	−0.0002 (2)	0.0012 (3)
N2	0.0119 (3)	0.0117 (3)	0.0105 (3)	−0.0022 (2)	0.0012 (2)	−0.0027 (2)
N3	0.0144 (3)	0.0091 (3)	0.0086 (3)	0.0015 (2)	−0.0008 (2)	0.0001 (2)
N4	0.0105 (3)	0.0088 (3)	0.0072 (3)	0.0009 (2)	−0.0008 (2)	0.0001 (2)
C1	0.0102 (3)	0.0101 (3)	0.0084 (3)	0.0004 (2)	0.0012 (2)	−0.0003 (2)
C2	0.0143 (3)	0.0135 (3)	0.0107 (3)	−0.0002 (3)	0.0025 (3)	0.0007 (3)
H2A	0.027000	0.040000	0.018000	0.000000	−0.002000	0.005000
C3	0.0150 (4)	0.0159 (4)	0.0133 (3)	−0.0011 (3)	0.0044 (3)	0.0011 (3)
H3A	0.029000	0.045000	0.022000	−0.004000	0.009000	0.007000
C4	0.0114 (3)	0.0155 (3)	0.0160 (4)	−0.0008 (3)	0.0036 (3)	0.0006 (3)
H4A	0.017000	0.041000	0.033000	−0.004000	0.004000	0.002000
C5	0.0100 (3)	0.0150 (3)	0.0125 (3)	0.0002 (3)	0.0008 (3)	0.0007 (3)
H5A	0.021000	0.040000	0.023000	0.000000	−0.003000	0.004000
C6	0.0097 (3)	0.0109 (3)	0.0092 (3)	0.0007 (2)	0.0011 (2)	0.0001 (2)
C7	0.0102 (3)	0.0144 (4)	0.0101 (3)	0.0013 (3)	−0.0003 (2)	0.0008 (3)
H7A	0.026000	0.031000	0.027000	−0.009000	−0.001000	0.001000
H7B	0.024000	0.034000	0.029000	0.013000	0.001000	0.006000
C8	0.0159 (4)	0.0164 (4)	0.0105 (3)	−0.0014 (3)	−0.0020 (3)	−0.0003 (3)
H8A	0.034000	0.019000	0.030000	−0.001000	−0.004000	0.002000
C9	0.0151 (3)	0.0107 (3)	0.0160 (4)	0.0014 (3)	−0.0006 (3)	0.0026 (3)
H9A	0.034000	0.024000	0.031000	0.001000	0.010000	0.007000
C10	0.0167 (4)	0.0294 (5)	0.0210 (5)	0.0005 (4)	−0.0078 (3)	−0.0034 (4)
H10A	0.032000	0.046000	0.073000	0.013000	−0.009000	−0.015000
H10B	0.028000	0.089000	0.038000	−0.013000	0.001000	0.021000
H10C	0.032000	0.061000	0.032000	−0.004000	−0.011000	−0.008000
C11	0.0337 (6)	0.0352 (6)	0.0120 (4)	−0.0098 (5)	0.0003 (4)	0.0008 (4)
H11A	0.059000	0.047000	0.020000	−0.014000	−0.007000	−0.000000
H11B	0.029000	0.071000	0.040000	0.009000	0.010000	0.020000
H11C	0.063000	0.023000	0.034000	−0.002000	0.002000	0.008000
C12	0.0244 (5)	0.0116 (3)	0.0199 (4)	−0.0006 (3)	−0.0017 (3)	−0.0018 (3)
H12A	0.058000	0.016000	0.050000	−0.003000	−0.004000	−0.001000
H12B	0.039000	0.032000	0.058000	0.009000	−0.021000	−0.009000
H12C	0.053000	0.052000	0.033000	−0.012000	0.015000	−0.010000
C13	0.0202 (4)	0.0145 (4)	0.0365 (6)	0.0054 (3)	−0.0056 (4)	0.0050 (4)
H13A	0.050000	0.019000	0.068000	0.009000	−0.010000	0.004000
H13B	0.028000	0.044000	0.073000	0.012000	0.008000	0.007000
H13C	0.059000	0.044000	0.052000	0.018000	−0.027000	−0.003000
C14	0.0124 (3)	0.0090 (3)	0.0089 (3)	0.0012 (3)	0.0000 (2)	−0.0015 (2)
C15	0.0153 (3)	0.0118 (3)	0.0101 (3)	0.0000 (3)	0.0011 (2)	−0.0022 (3)
H15A	0.029000	0.029000	0.024000	−0.001000	0.009000	−0.002000
C16	0.0189 (4)	0.0132 (3)	0.0137 (3)	−0.0006 (3)	0.0009 (3)	−0.0059 (3)
H16A	0.042000	0.034000	0.032000	−0.001000	0.009000	−0.019000
C17	0.0184 (4)	0.0126 (3)	0.0172 (4)	−0.0028 (3)	0.0007 (3)	−0.0055 (3)
H17A	0.047000	0.026000	0.045000	−0.014000	0.007000	−0.017000
C18	0.0145 (3)	0.0123 (3)	0.0160 (4)	−0.0030 (3)	0.0015 (3)	−0.0041 (3)
H18A	0.038000	0.030000	0.034000	−0.015000	0.011000	−0.006000
C19	0.0107 (3)	0.0102 (3)	0.0104 (3)	−0.0006 (2)	0.0002 (2)	−0.0024 (2)
C20	0.0111 (3)	0.0126 (3)	0.0121 (3)	−0.0029 (3)	0.0015 (2)	−0.0018 (2)
H20A	0.033000	0.018000	0.030000	−0.001000	0.005000	0.003000
H20B	0.019000	0.036000	0.026000	−0.006000	−0.002000	−0.005000
C21	0.0132 (3)	0.0156 (4)	0.0108 (3)	−0.0037 (3)	0.0008 (3)	0.0012 (3)
H21A	0.023000	0.027000	0.025000	−0.008000	−0.001000	−0.002000
C22	0.0097 (3)	0.0156 (3)	0.0119 (3)	0.0004 (3)	0.0003 (2)	−0.0020 (3)
H22A	0.028000	0.024000	0.024000	0.000000	−0.001000	−0.007000
C23	0.0206 (4)	0.0223 (4)	0.0187 (4)	0.0001 (4)	0.0024 (3)	0.0075 (3)
H23A	0.045000	0.039000	0.045000	0.001000	0.011000	0.023000
H23B	0.053000	0.039000	0.036000	0.018000	0.007000	0.001000
H23C	0.032000	0.050000	0.045000	0.001000	−0.012000	0.008000
C24	0.0241 (5)	0.0221 (4)	0.0102 (4)	−0.0059 (4)	0.0031 (3)	−0.0015 (3)
H24A	0.047000	0.035000	0.028000	0.013000	0.002000	−0.001000
H24B	0.045000	0.037000	0.024000	−0.010000	0.012000	0.005000
H24C	0.035000	0.052000	0.028000	−0.018000	0.000000	−0.011000
C25	0.0170 (3)	0.0191 (3)	0.0155 (4)	0.0028 (3)	−0.0011 (3)	0.0020 (4)
H25A	0.033000	0.039000	0.036000	0.014000	−0.001000	0.010000
H25B	0.025000	0.045000	0.037000	−0.009000	0.000000	0.013000
H25C	0.054000	0.035000	0.021000	−0.000000	0.000000	−0.005000
C26	0.0107 (3)	0.0232 (4)	0.0188 (4)	−0.0015 (3)	−0.0011 (3)	−0.0035 (3)
H26A	0.021000	0.040000	0.049000	0.005000	−0.005000	0.006000
H26B	0.031000	0.040000	0.042000	−0.008000	−0.001000	−0.019000
H26C	0.028000	0.050000	0.028000	−0.008000	0.004000	0.008000
C27	0.0134 (3)	0.0094 (3)	0.0078 (3)	0.0014 (2)	−0.0006 (2)	0.0000 (2)
C28	0.0206 (4)	0.0130 (3)	0.0096 (3)	0.0041 (3)	−0.0030 (3)	−0.0013 (3)
H28A	0.043000	0.024000	0.021000	0.010000	−0.003000	−0.006000
C29	0.0269 (5)	0.0170 (4)	0.0106 (3)	0.0085 (3)	−0.0056 (3)	−0.0007 (3)
H29A	0.062000	0.035000	0.018000	0.015000	−0.012000	−0.000000
C30	0.0242 (4)	0.0153 (4)	0.0111 (3)	0.0084 (3)	−0.0029 (3)	0.0012 (3)
H30A	0.057000	0.026000	0.027000	0.018000	−0.007000	0.006000
C31	0.0175 (3)	0.0116 (3)	0.0105 (3)	0.0048 (3)	−0.0011 (3)	0.0006 (2)
H31A	0.044000	0.018000	0.026000	0.009000	−0.002000	−0.003000
C32	0.0123 (3)	0.0087 (3)	0.0090 (3)	0.0015 (3)	−0.0009 (3)	0.0002 (2)
C33	0.0163 (3)	0.0087 (3)	0.0103 (3)	0.0012 (3)	0.0000 (3)	−0.0005 (2)
H33A	0.027000	0.029000	0.026000	0.011000	−0.002000	−0.002000
H33B	0.040000	0.017000	0.029000	−0.007000	0.002000	−0.000000
C34	0.0138 (3)	0.0112 (3)	0.0107 (3)	0.0011 (3)	0.0006 (3)	−0.0008 (3)
H34A	0.023000	0.029000	0.026000	0.000000	−0.005000	−0.006000
C35	0.0145 (3)	0.0108 (3)	0.0134 (4)	−0.0022 (3)	−0.0005 (3)	−0.0015 (3)
H35A	0.034000	0.017000	0.034000	−0.002000	−0.002000	−0.000000
C36	0.0206 (4)	0.0118 (3)	0.0164 (4)	0.0035 (3)	0.0010 (3)	−0.0007 (3)
H36A	0.052000	0.028000	0.029000	0.004000	0.010000	0.006000
H36B	0.035000	0.028000	0.050000	0.013000	0.009000	−0.000000
H36C	0.047000	0.024000	0.037000	−0.004000	−0.008000	−0.007000
C37	0.0223 (4)	0.0175 (4)	0.0137 (4)	−0.0013 (3)	0.0037 (3)	−0.0005 (3)
H37A	0.034000	0.038000	0.038000	0.013000	0.014000	0.002000
H37B	0.042000	0.019000	0.037000	−0.002000	0.009000	0.001000
H37C	0.043000	0.042000	0.023000	−0.009000	−0.004000	−0.001000
C38	0.0147 (4)	0.0182 (4)	0.0180 (4)	−0.0041 (3)	0.0011 (3)	−0.0028 (3)
H38A	0.027000	0.044000	0.052000	−0.016000	0.005000	−0.010000
H38B	0.039000	0.037000	0.049000	0.014000	0.009000	0.016000
H38C	0.033000	0.050000	0.024000	−0.000000	0.002000	−0.007000
C39	0.0191 (4)	0.0204 (4)	0.0143 (4)	−0.0031 (3)	−0.0026 (3)	−0.0041 (3)
H39A	0.036000	0.060000	0.035000	−0.021000	−0.008000	−0.009000
H39B	0.040000	0.048000	0.032000	0.006000	0.004000	−0.013000
H39C	0.051000	0.034000	0.029000	−0.003000	−0.005000	0.005000

Geometric parameters (Å, º)

Ni1—H1A	1.66 (2)	C14—C19	1.4325 (12)
Ni1—H1B	1.686 (19)	C15—H15A	1.106 (16)
Ni1—In1	2.4787 (1)	C15—C16	1.3981 (13)
Ni1—P1	2.2833 (2)	C16—H16A	1.109 (16)
Ni1—P2	2.2528 (2)	C16—C17	1.3927 (14)
Ni1—P3	2.2501 (2)	C17—H17A	1.111 (17)
H1A—H1B	0.96 (3)	C17—C18	1.3940 (13)
In1—N1	2.1114 (7)	C18—H18A	1.097 (16)
In1—N2	2.1229 (7)	C18—C19	1.4122 (12)
In1—N3	2.1140 (7)	C20—H20A	1.117 (16)
In1—N4	2.3680 (7)	C20—H20B	1.110 (15)
P1—C7	1.8646 (9)	C21—H21A	1.098 (16)
P1—C8	1.8702 (9)	C21—C23	1.5292 (14)
P1—C9	1.8649 (9)	C21—C24	1.5345 (13)
P2—C20	1.8724 (9)	C22—H22A	1.096 (15)
P2—C21	1.8586 (9)	C22—C25	1.5305 (15)
P2—C22	1.8783 (9)	C22—C26	1.5333 (13)
P3—C33	1.8886 (9)	C23—H23A	1.099 (18)
P3—C34	1.8676 (9)	C23—H23B	1.12 (2)
P3—C35	1.8553 (9)	C23—H23C	1.07 (2)
N1—C6	1.3646 (12)	C24—H24A	1.180 (19)
N1—C7	1.4431 (12)	C24—H24B	1.086 (19)
N2—C19	1.3669 (11)	C24—H24C	1.069 (18)
N2—C20	1.4466 (11)	C25—H25A	1.112 (16)
N3—C32	1.3712 (10)	C25—H25B	1.09 (2)
N3—C33	1.4402 (11)	C25—H25C	1.088 (19)
N4—C1	1.4641 (10)	C26—H26A	1.100 (17)
N4—C14	1.4564 (11)	C26—H26B	1.103 (19)
N4—C27	1.4609 (10)	C26—H26C	1.071 (18)
C1—C2	1.3879 (12)	C27—C28	1.3855 (11)
C1—C6	1.4303 (12)	C27—C32	1.4277 (11)
C2—H2A	1.044 (15)	C28—H28A	1.104 (16)
C2—C3	1.4010 (13)	C28—C29	1.3990 (13)
C3—H3A	1.081 (16)	C29—H29A	1.058 (16)
C3—C4	1.3951 (13)	C29—C30	1.3885 (14)
C4—H4A	1.087 (16)	C30—H30A	1.086 (16)
C4—C5	1.3927 (12)	C30—C31	1.3928 (13)
C5—H5A	1.099 (15)	C31—H31A	1.039 (15)
C5—C6	1.4138 (12)	C31—C32	1.4102 (12)
C7—H7A	1.102 (16)	C33—H33A	1.112 (15)
C7—H7B	1.100 (16)	C33—H33B	1.084 (14)
C8—H8A	1.119 (17)	C34—H34A	1.098 (15)
C8—C10	1.5354 (14)	C34—C36	1.5329 (13)
C8—C11	1.5311 (15)	C34—C37	1.5319 (13)
C9—H9A	1.116 (16)	C35—H35A	1.095 (16)
C9—C12	1.5330 (14)	C35—C38	1.5342 (14)
C9—C13	1.5261 (14)	C35—C39	1.5328 (14)
C10—H10A	1.10 (2)	C36—H36A	1.045 (16)
C10—H10B	1.13 (2)	C36—H36B	1.13 (2)
C10—H10C	1.11 (2)	C36—H36C	1.11 (2)
C11—H11A	1.103 (18)	C37—H37A	1.088 (17)
C11—H11B	1.11 (2)	C37—H37B	1.054 (18)
C11—H11C	1.03 (2)	C37—H37C	1.062 (18)
C12—H12A	1.077 (17)	C38—H38A	1.072 (18)
C12—H12B	1.08 (2)	C38—H38B	1.11 (2)
C12—H12C	1.11 (2)	C38—H38C	1.116 (19)
C13—H13A	1.091 (18)	C39—H39A	1.075 (19)
C13—H13B	1.07 (2)	C39—H39B	1.11 (2)
C13—H13C	1.11 (2)	C39—H39C	1.08 (2)
C14—C15	1.3866 (11)
H1B—Ni1—H1A	33.4 (9)	C15—C14—N4	121.39 (8)
In1—Ni1—H1A	159.5 (8)	C19—C14—N4	117.97 (7)
In1—Ni1—H1B	164.3 (8)	C19—C14—C15	120.62 (7)
P1—Ni1—H1A	87.6 (8)	H15A—C15—C14	117.2 (9)
P1—Ni1—H1B	95.1 (8)	C16—C15—C14	121.54 (8)
P1—Ni1—In1	81.139 (6)	C16—C15—H15A	121.1 (9)
P2—Ni1—H1A	89.5 (8)	H16A—C16—C15	120.8 (10)
P2—Ni1—H1B	112.1 (8)	C17—C16—C15	118.58 (8)
P2—Ni1—In1	82.400 (7)	C17—C16—H16A	120.6 (10)
P2—Ni1—P1	122.762 (9)	H17A—C17—C16	120.3 (10)
P3—Ni1—H1A	115.9 (8)	C18—C17—C16	120.85 (8)
P3—Ni1—H1B	84.2 (7)	C18—C17—H17A	118.8 (10)
P3—Ni1—In1	84.562 (6)	H18A—C18—C17	120.3 (9)
P3—Ni1—P1	120.206 (9)	C19—C18—C17	121.59 (8)
P3—Ni1—P2	112.154 (9)	C19—C18—H18A	118.1 (9)
H1B—H1A—Ni1	75.1 (19)	C14—C19—N2	118.76 (7)
H1A—H1B—Ni1	71.6 (18)	C18—C19—N2	124.42 (8)
N1—In1—Ni1	104.65 (2)	C18—C19—C14	116.82 (7)
N2—In1—Ni1	102.74 (2)	N2—C20—P2	108.28 (6)
N2—In1—N1	116.49 (3)	H20A—C20—P2	108.1 (8)
N3—In1—Ni1	103.267 (19)	H20A—C20—N2	114.6 (9)
N3—In1—N1	111.73 (3)	H20B—C20—P2	110.3 (8)
N3—In1—N2	115.84 (3)	H20B—C20—N2	110.7 (9)
N4—In1—Ni1	178.604 (17)	H20B—C20—H20A	104.8 (12)
N4—In1—N1	76.63 (3)	H21A—C21—P2	106.9 (8)
N4—In1—N2	76.10 (3)	C23—C21—P2	112.41 (6)
N4—In1—N3	76.67 (2)	C23—C21—H21A	107.5 (9)
C7—P1—Ni1	117.46 (3)	C24—C21—P2	110.06 (6)
C8—P1—Ni1	110.57 (3)	C24—C21—H21A	109.9 (8)
C8—P1—C7	103.33 (4)	C24—C21—C23	110.00 (8)
C9—P1—Ni1	116.58 (3)	H22A—C22—P2	104.8 (9)
C9—P1—C7	102.05 (4)	C25—C22—P2	111.01 (6)
C9—P1—C8	105.35 (4)	C25—C22—H22A	109.9 (9)
C20—P2—Ni1	117.99 (3)	C26—C22—P2	115.85 (7)
C21—P2—Ni1	114.42 (3)	C26—C22—H22A	106.1 (9)
C21—P2—C20	102.57 (4)	C26—C22—C25	108.93 (8)
C22—P2—Ni1	117.36 (3)	H23A—C23—C21	110.1 (11)
C22—P2—C20	100.53 (4)	H23B—C23—C21	108.5 (10)
C22—P2—C21	101.41 (4)	H23B—C23—H23A	108.4 (15)
C33—P3—Ni1	118.83 (2)	H23C—C23—C21	113.7 (10)
C34—P3—Ni1	112.79 (3)	H23C—C23—H23A	105.6 (15)
C34—P3—C33	99.09 (4)	H23C—C23—H23B	110.4 (13)
C35—P3—Ni1	118.86 (3)	H24A—C24—C21	113.1 (9)
C35—P3—C33	99.58 (4)	H24B—C24—C21	111.2 (9)
C35—P3—C34	104.90 (4)	H24B—C24—H24A	106.1 (14)
C6—N1—In1	112.98 (6)	H24C—C24—C21	111.2 (10)
C7—N1—In1	115.70 (6)	H24C—C24—H24A	109.2 (15)
C7—N1—C6	119.50 (7)	H24C—C24—H24B	105.6 (12)
C19—N2—In1	112.98 (5)	H25A—C25—C22	109.1 (9)
C20—N2—In1	118.06 (5)	H25B—C25—C22	108.3 (9)
C20—N2—C19	120.63 (7)	H25B—C25—H25A	110.1 (13)
C32—N3—In1	113.12 (5)	H25C—C25—C22	114.8 (9)
C33—N3—In1	118.72 (5)	H25C—C25—H25A	108.3 (13)
C33—N3—C32	119.66 (7)	H25C—C25—H25B	106.2 (12)
C1—N4—In1	103.12 (5)	H26A—C26—C22	109.2 (9)
C14—N4—In1	103.44 (5)	H26B—C26—C22	114.2 (9)
C14—N4—C1	115.80 (6)	H26B—C26—H26A	105.5 (14)
C27—N4—In1	102.66 (5)	H26C—C26—C22	111.7 (9)
C27—N4—C1	113.54 (6)	H26C—C26—H26A	110.0 (13)
C27—N4—C14	115.76 (6)	H26C—C26—H26B	106.1 (13)
C2—C1—N4	121.35 (7)	C28—C27—N4	121.13 (7)
C6—C1—N4	117.99 (7)	C32—C27—N4	117.97 (7)
C6—C1—C2	120.59 (8)	C32—C27—C28	120.90 (7)
H2A—C2—C1	118.7 (9)	H28A—C28—C27	116.6 (8)
C3—C2—C1	121.45 (8)	C29—C28—C27	121.22 (8)
C3—C2—H2A	119.7 (9)	C29—C28—H28A	122.1 (8)
H3A—C3—C2	122.5 (10)	H29A—C29—C28	119.5 (9)
C4—C3—C2	118.62 (8)	C30—C29—C28	118.52 (8)
C4—C3—H3A	118.8 (10)	C30—C29—H29A	122.0 (9)
H4A—C4—C3	118.5 (9)	H30A—C30—C29	120.9 (9)
C5—C4—C3	120.78 (8)	C31—C30—C29	121.11 (8)
C5—C4—H4A	120.7 (9)	C31—C30—H30A	118.0 (9)
H5A—C5—C4	119.0 (9)	H31A—C31—C30	115.6 (9)
C6—C5—C4	121.57 (8)	C32—C31—C30	121.37 (8)
C6—C5—H5A	119.4 (9)	C32—C31—H31A	123.0 (9)
C1—C6—N1	119.15 (8)	C27—C32—N3	119.31 (7)
C5—C6—N1	123.85 (8)	C31—C32—N3	123.90 (7)
C5—C6—C1	116.99 (8)	C31—C32—C27	116.79 (7)
N1—C7—P1	108.68 (6)	N3—C33—P3	111.65 (5)
H7A—C7—P1	105.8 (9)	H33A—C33—P3	107.5 (9)
H7A—C7—N1	115.7 (8)	H33A—C33—N3	111.1 (9)
H7B—C7—P1	110.7 (8)	H33B—C33—P3	107.3 (9)
H7B—C7—N1	111.2 (9)	H33B—C33—N3	111.8 (8)
H7B—C7—H7A	104.6 (12)	H33B—C33—H33A	107.2 (12)
H8A—C8—P1	103.7 (9)	H34A—C34—P3	102.8 (8)
C10—C8—P1	117.20 (7)	C36—C34—P3	114.77 (6)
C10—C8—H8A	105.9 (9)	C36—C34—H34A	108.9 (9)
C11—C8—P1	110.55 (7)	C37—C34—P3	113.46 (6)
C11—C8—H8A	107.4 (9)	C37—C34—H34A	105.4 (9)
C11—C8—C10	111.19 (9)	C37—C34—C36	110.65 (7)
H9A—C9—P1	104.2 (9)	H35A—C35—P3	105.1 (9)
C12—C9—P1	109.98 (6)	C38—C35—P3	108.60 (6)
C12—C9—H9A	108.2 (9)	C38—C35—H35A	110.1 (9)
C13—C9—P1	116.70 (7)	C39—C35—P3	113.29 (6)
C13—C9—H9A	108.6 (9)	C39—C35—H35A	108.1 (9)
C13—C9—C12	108.83 (9)	C39—C35—C38	111.53 (8)
H10A—C10—C8	112.5 (11)	H36A—C36—C34	112.6 (10)
H10B—C10—C8	109.2 (10)	H36B—C36—C34	110.9 (9)
H10B—C10—H10A	107.1 (16)	H36B—C36—H36A	107.9 (14)
H10C—C10—C8	113.3 (10)	H36C—C36—C34	109.8 (9)
H10C—C10—H10A	104.1 (16)	H36C—C36—H36A	109.2 (14)
H10C—C10—H10B	110.3 (14)	H36C—C36—H36B	106.2 (13)
H11A—C11—C8	106.9 (10)	H37A—C37—C34	110.4 (10)
H11B—C11—C8	112.8 (10)	H37B—C37—C34	109.4 (9)
H11B—C11—H11A	109.4 (15)	H37B—C37—H37A	108.8 (14)
H11C—C11—C8	112.5 (10)	H37C—C37—C34	113.6 (9)
H11C—C11—H11A	107.1 (16)	H37C—C37—H37A	105.9 (15)
H11C—C11—H11B	108.0 (14)	H37C—C37—H37B	108.7 (13)
H12A—C12—C9	108.3 (10)	H38A—C38—C35	110.3 (10)
H12B—C12—C9	108.1 (10)	H38B—C38—C35	110.8 (10)
H12B—C12—H12A	110.3 (14)	H38B—C38—H38A	106.1 (15)
H12C—C12—C9	107.9 (10)	H38C—C38—C35	109.0 (9)
H12C—C12—H12A	109.5 (15)	H38C—C38—H38A	110.7 (14)
H12C—C12—H12B	112.5 (13)	H38C—C38—H38B	109.9 (13)
H13A—C13—C9	111.2 (11)	H39A—C39—C35	113.5 (10)
H13B—C13—C9	115.6 (11)	H39B—C39—C35	110.0 (9)
H13B—C13—H13A	107.2 (15)	H39B—C39—H39A	110.9 (16)
H13C—C13—C9	111.3 (10)	H39C—C39—C35	113.5 (10)
H13C—C13—H13A	106.8 (15)	H39C—C39—H39A	102.1 (15)
H13C—C13—H13B	104.2 (15)	H39C—C39—H39B	106.4 (13)

(GOJNIF_HAR_SHADE3_1)

Crystal data

C39H62InN4NiP3	Dx = 1.415 Mg m^−3
Mr = 853.39	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 9537 reflections
a = 12.2127 (4) Å	θ = 2.3–36.4°
b = 14.5402 (5) Å	µ = 1.20 mm^−1
c = 22.5601 (8) Å	T = 100 K
V = 4006.1 (2) Å^3	Block, gold
Z = 4	0.14 × 0.08 × 0.06 mm
F(000) = 105.781

Data collection

Bruker Photon-II CMOS diffractometer	18741 reflections with I ≥ 2u(I)
φ and ω scans	Rint = 0.036
Absorption correction: multi-scan SADABS. R.Blessing, 1995	θmax = 36.4°, θmin = 2.3°
Tmin = 0.701, Tmax = 0.747	h = −20→20
237431 measured reflections	k = −24→24
19473 independent reflections	l = −37→37

Refinement

Refinement on F^2	0 constraints
Least-squares matrix: full	Only H-atom coordinates refined
R[F^2 > 2σ(F^2)] = 0.025	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.091	(Δ/σ)max = 0.001
S = 0.81	Δρmax = 0.28 e Å^−3
19473 reflections	Δρmin = −1.33 e Å^−3
619 parameters	Absolute structure: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
0 restraints	Absolute structure parameter: 0.231 (5)

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

	x	y	z	Uiso*/Ueq
Ni1	0.755786 (14)	0.598658 (12)	0.856175 (8)	0.00943 (3)
H1A	0.732 (4)	0.560 (3)	0.9253 (17)	0.032933
H1B	0.740 (4)	0.624 (3)	0.9285 (16)	0.032963
In1	0.798243 (7)	0.580827 (5)	0.749338 (4)	0.00930 (2)
P1	0.91844 (3)	0.52223 (2)	0.864360 (15)	0.00939 (5)
P2	0.59901 (3)	0.52857 (2)	0.829156 (15)	0.00947 (5)
P3	0.75363 (3)	0.75012 (2)	0.835668 (15)	0.00918 (5)
N1	0.96186 (9)	0.53386 (8)	0.74739 (6)	0.01099 (16)
N2	0.67673 (10)	0.48664 (9)	0.72030 (5)	0.01135 (18)
N3	0.78426 (10)	0.71625 (8)	0.71621 (5)	0.01067 (17)
N4	0.83422 (9)	0.56334 (8)	0.64688 (5)	0.00898 (16)
C1	0.95346 (10)	0.57160 (9)	0.64333 (6)	0.00938 (18)
C2	1.00509 (12)	0.59718 (10)	0.59116 (6)	0.0132 (2)
H2A	0.956 (3)	0.611 (2)	0.5552 (12)	0.026173
C3	1.11903 (12)	0.60874 (11)	0.58828 (6)	0.0148 (2)
H3A	1.172 (3)	0.630 (2)	0.5556 (13)	0.029180
C4	1.18048 (12)	0.59553 (10)	0.63980 (7)	0.0146 (2)
H4A	1.262 (2)	0.605 (2)	0.6377 (13)	0.029900
C5	1.12989 (11)	0.57056 (10)	0.69278 (6)	0.0128 (2)
H5A	1.180 (3)	0.564 (2)	0.7317 (13)	0.026790
C6	1.01537 (11)	0.55736 (9)	0.69641 (6)	0.0100 (2)
C7	1.01944 (12)	0.53670 (10)	0.80310 (6)	0.0116 (2)
H7A	1.059 (3)	0.600 (2)	0.8133 (13)	0.025617
H7B	1.085 (3)	0.483 (2)	0.8057 (13)	0.026373
C8	0.99550 (13)	0.56223 (11)	0.93117 (6)	0.0142 (2)
H8A	0.983 (2)	0.635 (2)	0.9291 (13)	0.023160
C9	0.91098 (12)	0.39470 (10)	0.87153 (7)	0.0139 (2)
H9A	0.851 (3)	0.382 (2)	0.9082 (13)	0.024073
C10	1.12026 (15)	0.55058 (15)	0.93054 (9)	0.0227 (3)
H10A	1.149 (3)	0.474 (2)	0.9294 (16)	0.032013
H10B	1.164 (3)	0.580 (2)	0.8972 (13)	0.029943
H10C	1.149 (3)	0.579 (3)	0.9806 (16)	0.033943
C11	0.94535 (18)	0.52143 (16)	0.98759 (8)	0.0262 (4)
H11A	0.998 (3)	0.550 (3)	1.0198 (13)	0.032467
H11B	0.860 (2)	0.528 (2)	0.9952 (14)	0.028553
H11C	0.960 (3)	0.448 (2)	0.9894 (14)	0.033707
C12	0.86456 (15)	0.35257 (11)	0.81432 (8)	0.0186 (3)
H12A	0.852 (3)	0.283 (2)	0.8258 (14)	0.030940
H12B	0.779 (3)	0.390 (2)	0.8026 (14)	0.028060
H12C	0.925 (3)	0.360 (2)	0.7813 (13)	0.029693
C13	1.01659 (16)	0.34496 (13)	0.88744 (10)	0.0239 (3)
H13A	1.004 (3)	0.272 (2)	0.8915 (15)	0.033140
H13B	1.087 (3)	0.367 (3)	0.8607 (14)	0.032587
H13C	1.054 (3)	0.355 (2)	0.9235 (13)	0.032957
C14	0.78948 (11)	0.47295 (9)	0.63327 (6)	0.00992 (18)
C15	0.82591 (12)	0.42276 (10)	0.58484 (6)	0.0123 (2)
H15A	0.896 (3)	0.456 (2)	0.5564 (13)	0.025920
C16	0.78539 (13)	0.33499 (10)	0.57248 (7)	0.0153 (2)
H16A	0.810 (3)	0.301 (2)	0.5314 (14)	0.029147
C17	0.70733 (13)	0.29742 (10)	0.61055 (7)	0.0158 (2)
H17A	0.668 (3)	0.229 (2)	0.5970 (15)	0.030350
C18	0.67022 (13)	0.34625 (10)	0.65968 (7)	0.0142 (2)
H18A	0.615 (3)	0.315 (2)	0.6915 (13)	0.027480
C19	0.70911 (11)	0.43560 (9)	0.67263 (6)	0.01043 (19)
C20	0.60314 (11)	0.44849 (10)	0.76429 (6)	0.0118 (2)
H20A	0.628 (3)	0.376 (2)	0.7803 (14)	0.026297
H20B	0.520 (2)	0.440 (2)	0.7453 (13)	0.027083
C21	0.53637 (12)	0.45618 (10)	0.88806 (6)	0.0134 (2)
H21A	0.463 (3)	0.421 (2)	0.8675 (13)	0.026133
C22	0.48074 (11)	0.60408 (10)	0.80768 (6)	0.0123 (2)
H22A	0.480 (3)	0.659 (2)	0.8417 (13)	0.023530
C23	0.61423 (15)	0.38117 (13)	0.91011 (7)	0.0203 (3)
H23A	0.574 (3)	0.341 (2)	0.9450 (14)	0.033403
H23B	0.635 (3)	0.329 (2)	0.8733 (14)	0.030193
H23C	0.684 (3)	0.414 (2)	0.9314 (15)	0.030337
C24	0.49905 (15)	0.51671 (12)	0.94003 (7)	0.0186 (3)
H24A	0.440 (3)	0.575 (3)	0.9219 (15)	0.030587
H24B	0.458 (3)	0.476 (2)	0.9703 (13)	0.033750
H24C	0.565 (3)	0.551 (2)	0.9633 (14)	0.029967
C25	0.49927 (13)	0.64744 (12)	0.74684 (8)	0.0173 (2)
H25A	0.439 (3)	0.699 (2)	0.7355 (14)	0.031203
H25B	0.574 (2)	0.678 (2)	0.7386 (13)	0.027960
H25C	0.497 (3)	0.589 (2)	0.7157 (14)	0.030697
C26	0.36780 (12)	0.55804 (12)	0.80856 (8)	0.0171 (3)
H26A	0.301 (3)	0.607 (2)	0.8026 (15)	0.034020
H26B	0.365 (3)	0.503 (2)	0.7761 (14)	0.033997
H26C	0.337 (3)	0.527 (3)	0.8488 (13)	0.033143
C27	0.77563 (11)	0.64134 (9)	0.62082 (6)	0.01047 (19)
C28	0.74267 (14)	0.63999 (10)	0.56205 (6)	0.0144 (2)
H28A	0.750 (3)	0.574 (2)	0.5366 (13)	0.026503
C29	0.69216 (15)	0.71651 (11)	0.53615 (7)	0.0182 (3)
H29A	0.663 (3)	0.708 (2)	0.4939 (12)	0.030493
C30	0.67555 (14)	0.79446 (11)	0.57063 (7)	0.0170 (3)
H30A	0.637 (3)	0.859 (3)	0.5432 (15)	0.031337
C31	0.70544 (12)	0.79587 (10)	0.63021 (6)	0.0134 (2)
H31A	0.692 (3)	0.856 (2)	0.6470 (12)	0.027447
C32	0.75541 (11)	0.71941 (9)	0.65751 (6)	0.01039 (19)
C33	0.74806 (12)	0.78793 (8)	0.75563 (6)	0.01161 (19)
H33A	0.658 (3)	0.804 (2)	0.7483 (14)	0.025540
H33B	0.801 (2)	0.848 (2)	0.7508 (12)	0.026013
C34	0.62768 (12)	0.80867 (10)	0.86343 (6)	0.0119 (2)
H34A	0.562 (3)	0.783 (2)	0.8335 (13)	0.023143
C35	0.86861 (12)	0.82273 (10)	0.86214 (7)	0.0132 (2)
H35A	0.845 (3)	0.889 (2)	0.8459 (13)	0.024117
C36	0.63049 (13)	0.91382 (10)	0.85994 (7)	0.0163 (2)
H36A	0.658 (3)	0.940 (2)	0.8265 (12)	0.031200
H36B	0.547 (3)	0.932 (2)	0.8720 (16)	0.031940
H36C	0.683 (3)	0.940 (2)	0.8946 (14)	0.031447
C37	0.59266 (15)	0.77694 (11)	0.92545 (7)	0.0180 (3)
H37A	0.516 (3)	0.807 (3)	0.9352 (14)	0.029693
H37B	0.589 (3)	0.706 (2)	0.9319 (13)	0.027917
H37C	0.645 (3)	0.799 (2)	0.9556 (12)	0.029467
C38	0.97448 (13)	0.78997 (12)	0.83206 (7)	0.0170 (2)
H38A	1.032 (3)	0.838 (2)	0.8393 (14)	0.030140
H38B	0.993 (3)	0.727 (2)	0.8529 (14)	0.028413
H38C	0.963 (3)	0.777 (2)	0.7811 (14)	0.028310
C39	0.87987 (14)	0.82434 (12)	0.92961 (7)	0.0181 (3)
H39A	0.943 (3)	0.870 (3)	0.9479 (14)	0.031073
H39B	0.814 (3)	0.858 (2)	0.9492 (13)	0.031150
H39C	0.876 (3)	0.755 (2)	0.9479 (14)	0.029307

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.00868 (6)	0.00821 (6)	0.01140 (7)	−0.00034 (5)	0.00037 (5)	−0.00001 (5)
H1A	0.043840	0.032000	0.022960	−0.006910	0.003470	0.004980
H1B	0.046820	0.029800	0.022270	−0.002710	0.000520	−0.005120
In1	0.00952 (4)	0.00876 (4)	0.00961 (4)	0.00009 (2)	0.00013 (3)	−0.00013 (3)
P1	0.01007 (12)	0.00966 (12)	0.00844 (12)	0.00076 (10)	−0.00067 (10)	0.00063 (10)
P2	0.00875 (12)	0.01086 (13)	0.00881 (12)	−0.00171 (10)	0.00051 (10)	−0.00018 (10)
P3	0.01108 (13)	0.00768 (11)	0.00876 (12)	−0.00026 (11)	−0.00057 (10)	−0.00083 (9)
N1	0.0093 (4)	0.0137 (4)	0.0100 (4)	0.0009 (3)	0.0001 (4)	0.0015 (4)
N2	0.0119 (4)	0.0122 (4)	0.0099 (4)	−0.0018 (4)	0.0014 (3)	−0.0024 (3)
N3	0.0146 (5)	0.0088 (4)	0.0086 (4)	0.0017 (4)	−0.0010 (3)	0.0004 (3)
N4	0.0107 (4)	0.0090 (4)	0.0073 (4)	0.0011 (3)	−0.0013 (3)	0.0001 (3)
C1	0.0096 (4)	0.0096 (4)	0.0090 (4)	0.0005 (4)	0.0020 (4)	0.0002 (4)
C2	0.0144 (5)	0.0136 (5)	0.0115 (5)	−0.0001 (4)	0.0031 (4)	0.0002 (4)
H2A	0.026740	0.032290	0.019490	0.001230	−0.001140	0.002660
C3	0.0146 (5)	0.0165 (6)	0.0133 (5)	−0.0013 (5)	0.0041 (4)	0.0011 (4)
H3A	0.028530	0.036710	0.022300	−0.002590	0.008720	0.002720
C4	0.0114 (5)	0.0154 (5)	0.0169 (5)	−0.0009 (4)	0.0038 (4)	0.0009 (5)
H4A	0.017840	0.040640	0.031220	−0.003270	0.004440	−0.000140
C5	0.0101 (5)	0.0155 (5)	0.0128 (5)	0.0002 (4)	0.0008 (4)	0.0007 (4)
H5A	0.020880	0.036310	0.023180	−0.000220	−0.002380	0.001550
C6	0.0096 (5)	0.0108 (5)	0.0096 (5)	0.0006 (4)	0.0014 (4)	0.0004 (4)
C7	0.0107 (5)	0.0143 (5)	0.0099 (5)	0.0005 (4)	0.0004 (4)	0.0004 (4)
H7A	0.024920	0.025410	0.026520	−0.007350	−0.001590	−0.001430
H7B	0.023130	0.028200	0.027790	0.009260	−0.000810	0.001380
C8	0.0154 (5)	0.0160 (6)	0.0112 (5)	−0.0014 (4)	−0.0020 (4)	−0.0006 (4)
H8A	0.023880	0.020980	0.024620	0.000790	−0.001660	−0.000460
C9	0.0154 (5)	0.0108 (5)	0.0154 (5)	0.0016 (4)	−0.0001 (4)	0.0028 (4)
H9A	0.025820	0.025000	0.021400	0.000670	0.003690	0.003120
C10	0.0161 (6)	0.0298 (8)	0.0222 (7)	0.0002 (6)	−0.0083 (5)	−0.0036 (6)
H10A	0.028990	0.026710	0.040340	0.006980	−0.001360	0.001020
H10B	0.024340	0.036450	0.029040	0.000480	0.001980	0.008010
H10C	0.026650	0.049710	0.025470	0.001110	−0.008110	−0.007630
C11	0.0330 (9)	0.0343 (9)	0.0112 (6)	−0.0104 (8)	0.0003 (6)	0.0006 (6)
H11A	0.033260	0.044100	0.020040	−0.005870	−0.006750	−0.000640
H11B	0.020770	0.036000	0.028890	0.002880	0.000890	0.005010
H11C	0.045760	0.022630	0.032730	0.006210	0.004800	0.004840
C12	0.0250 (7)	0.0121 (5)	0.0187 (6)	−0.0007 (5)	−0.0016 (5)	−0.0024 (5)
H12A	0.046090	0.015950	0.030780	−0.003060	−0.002580	0.002690
H12B	0.024270	0.029780	0.030130	0.008170	−0.005390	−0.002730
H12C	0.026600	0.038900	0.023580	−0.004230	0.007180	−0.001680
C13	0.0195 (7)	0.0150 (6)	0.0373 (10)	0.0049 (5)	−0.0050 (7)	0.0054 (6)
H13A	0.037190	0.020260	0.041970	0.005270	−0.003980	0.003940
H13B	0.026460	0.040480	0.030820	0.006680	0.005990	0.009580
H13C	0.035720	0.040150	0.023000	0.008980	−0.007740	−0.002200
C14	0.0123 (5)	0.0086 (4)	0.0089 (4)	0.0016 (4)	0.0001 (4)	−0.0012 (4)
C15	0.0154 (5)	0.0119 (5)	0.0097 (5)	−0.0002 (4)	0.0007 (4)	−0.0018 (4)
H15A	0.028030	0.025870	0.023860	−0.003020	0.006990	−0.001480
C16	0.0195 (6)	0.0131 (5)	0.0133 (5)	−0.0009 (5)	0.0012 (4)	−0.0055 (4)
H16A	0.036300	0.026870	0.024270	−0.000720	0.005700	−0.009510
C17	0.0178 (6)	0.0124 (5)	0.0172 (6)	−0.0031 (5)	0.0003 (5)	−0.0049 (4)
H17A	0.037560	0.021450	0.032040	−0.008320	0.003230	−0.008260
C18	0.0146 (5)	0.0121 (5)	0.0160 (5)	−0.0029 (4)	0.0008 (4)	−0.0040 (4)
H18A	0.029490	0.025630	0.027320	−0.007940	0.006820	−0.002860
C19	0.0107 (5)	0.0109 (5)	0.0097 (4)	−0.0005 (4)	0.0003 (4)	−0.0022 (4)
C20	0.0107 (5)	0.0131 (5)	0.0117 (5)	−0.0032 (4)	0.0017 (4)	−0.0016 (4)
H20A	0.031780	0.018810	0.028300	−0.000250	0.002950	0.002210
H20B	0.018840	0.034450	0.027960	−0.005470	−0.002300	−0.004060
C21	0.0129 (5)	0.0161 (6)	0.0113 (5)	−0.0036 (4)	0.0007 (4)	0.0011 (4)
H21A	0.021880	0.028310	0.028210	−0.007420	−0.000160	−0.003290
C22	0.0095 (4)	0.0155 (5)	0.0120 (5)	0.0005 (4)	0.0010 (4)	−0.0021 (4)
H22A	0.023290	0.025250	0.022050	0.000210	0.000980	−0.005670
C23	0.0213 (7)	0.0220 (7)	0.0175 (6)	0.0002 (6)	0.0027 (5)	0.0070 (5)
H23A	0.034620	0.030250	0.035340	−0.005040	0.010730	0.011730
H23B	0.036770	0.028370	0.025440	0.003660	0.003760	−0.005620
H23C	0.028730	0.025530	0.036750	−0.004660	−0.008490	−0.002600
C24	0.0244 (7)	0.0213 (7)	0.0102 (5)	−0.0060 (6)	0.0030 (5)	−0.0013 (5)
H24A	0.028520	0.031680	0.031560	0.006840	−0.001560	−0.002660
H24B	0.041060	0.031660	0.028530	−0.008630	0.014170	0.001890
H24C	0.022040	0.036950	0.030910	−0.005740	−0.001150	−0.009110
C25	0.0167 (5)	0.0196 (6)	0.0156 (6)	0.0027 (4)	−0.0016 (5)	0.0025 (5)
H25A	0.026690	0.036660	0.030260	0.013970	0.000250	0.003440
H25B	0.020000	0.036130	0.027750	−0.006680	−0.000690	0.002270
H25C	0.041860	0.027410	0.022820	−0.002800	−0.000310	−0.008220
C26	0.0104 (5)	0.0222 (7)	0.0187 (6)	−0.0020 (5)	−0.0011 (4)	−0.0028 (5)
H26A	0.019680	0.037190	0.045190	0.003670	−0.002970	0.000680
H26B	0.027840	0.037740	0.036410	−0.006710	0.004290	−0.017020
H26C	0.027980	0.046420	0.025030	−0.008930	0.004290	0.002010
C27	0.0143 (5)	0.0092 (4)	0.0079 (4)	0.0017 (4)	−0.0007 (4)	0.0000 (4)
C28	0.0210 (6)	0.0128 (5)	0.0095 (5)	0.0039 (5)	−0.0024 (4)	−0.0012 (4)
H28A	0.034740	0.023440	0.021330	0.005780	−0.001050	−0.005150
C29	0.0270 (7)	0.0173 (6)	0.0104 (5)	0.0080 (5)	−0.0059 (5)	−0.0007 (4)
H29A	0.041440	0.033560	0.016480	0.008330	−0.004910	0.000270
C30	0.0244 (7)	0.0151 (6)	0.0114 (5)	0.0081 (5)	−0.0036 (5)	0.0008 (4)
H30A	0.043580	0.025880	0.024550	0.013290	−0.003390	0.004630
C31	0.0180 (6)	0.0112 (5)	0.0109 (5)	0.0047 (4)	−0.0008 (4)	0.0007 (4)
H31A	0.038770	0.020490	0.023080	0.007920	−0.000530	−0.002830
C32	0.0122 (5)	0.0094 (4)	0.0096 (4)	0.0015 (4)	−0.0007 (4)	0.0005 (3)
C33	0.0160 (5)	0.0084 (4)	0.0104 (5)	0.0011 (4)	0.0003 (4)	−0.0006 (4)
H33A	0.023710	0.027880	0.025030	0.008280	−0.001490	−0.000790
H33B	0.033370	0.018100	0.026570	−0.005110	0.003520	−0.000060
C34	0.0141 (5)	0.0111 (5)	0.0104 (5)	0.0008 (4)	0.0004 (4)	−0.0006 (4)
H34A	0.023160	0.024730	0.021540	0.001030	−0.002700	−0.002790
C35	0.0149 (5)	0.0109 (5)	0.0139 (5)	−0.0019 (4)	−0.0005 (4)	−0.0018 (4)
H35A	0.030700	0.016710	0.024940	−0.000010	0.001460	0.000540
C36	0.0199 (6)	0.0121 (5)	0.0167 (6)	0.0031 (5)	0.0016 (5)	−0.0005 (4)
H36A	0.046120	0.025110	0.022370	0.001250	0.007700	0.002240
H36B	0.028490	0.026150	0.041180	0.008620	0.004860	−0.002530
H36C	0.039600	0.025130	0.029610	−0.001690	−0.009670	−0.004310
C37	0.0238 (7)	0.0167 (6)	0.0134 (5)	−0.0009 (5)	0.0042 (5)	−0.0008 (5)
H37A	0.024520	0.036080	0.028480	0.009870	0.005920	0.000070
H37B	0.037740	0.018650	0.027360	−0.002000	0.003910	−0.000780
H37C	0.029190	0.037100	0.022110	−0.007190	−0.004980	−0.002480
C38	0.0153 (6)	0.0185 (6)	0.0172 (6)	−0.0046 (5)	0.0014 (5)	−0.0035 (5)
H38A	0.025710	0.024790	0.039920	−0.010640	0.004210	−0.007270
H38B	0.031210	0.022530	0.031500	0.003840	0.004460	0.007100
H38C	0.030190	0.036580	0.018160	0.001290	−0.000160	−0.004690
C39	0.0192 (6)	0.0202 (6)	0.0149 (6)	−0.0031 (5)	−0.0030 (5)	−0.0043 (5)
H39A	0.028660	0.036800	0.027760	−0.013140	−0.002870	−0.004160
H39B	0.032180	0.035400	0.025870	0.009220	0.004590	−0.005160
H39C	0.043460	0.018950	0.025510	−0.002380	−0.001140	0.002110

Geometric parameters (Å, º)

Ni1—H1A	1.68 (4)	C14—C19	1.4306 (19)
Ni1—H1B	1.68 (4)	C15—H15A	1.18 (3)
Ni1—In1	2.4790 (2)	C15—C16	1.397 (2)
Ni1—P1	2.2836 (4)	C16—H16A	1.09 (3)
Ni1—P2	2.2530 (4)	C16—C17	1.395 (2)
Ni1—P3	2.2505 (4)	C17—H17A	1.15 (3)
H1A—H1B	0.94 (5)	C17—C18	1.392 (2)
In1—N1	2.1121 (11)	C18—H18A	1.09 (3)
In1—N2	2.1230 (12)	C18—C19	1.414 (2)
In1—N3	2.1131 (12)	C20—H20A	1.15 (3)
In1—N4	2.3667 (11)	C20—H20B	1.11 (3)
P1—C7	1.8643 (14)	C21—H21A	1.13 (3)
P1—C8	1.8697 (15)	C21—C23	1.530 (2)
P1—C9	1.8636 (15)	C21—C24	1.535 (2)
P2—C20	1.8707 (14)	C22—H22A	1.11 (3)
P2—C21	1.8599 (14)	C22—C25	1.527 (2)
P2—C22	1.8780 (14)	C22—C26	1.533 (2)
P3—C33	1.8888 (14)	C23—H23A	1.10 (3)
P3—C34	1.8664 (14)	C23—H23B	1.15 (3)
P3—C35	1.8555 (15)	C23—H23C	1.09 (3)
N1—C6	1.3662 (18)	C24—H24A	1.19 (4)
N1—C7	1.4408 (19)	C24—H24B	1.03 (3)
N2—C19	1.3652 (17)	C24—H24C	1.09 (3)
N2—C20	1.4492 (18)	C25—H25A	1.09 (3)
N3—C32	1.3713 (17)	C25—H25B	1.03 (3)
N3—C33	1.4395 (17)	C25—H25C	1.10 (3)
N4—C1	1.4633 (17)	C26—H26A	1.09 (3)
N4—C14	1.4561 (17)	C26—H26B	1.08 (3)
N4—C27	1.4642 (17)	C26—H26C	1.08 (3)
C1—C2	1.3860 (19)	C27—C28	1.3858 (19)
C1—C6	1.4314 (19)	C27—C32	1.4264 (19)
C2—H2A	1.03 (3)	C28—H28A	1.12 (3)
C2—C3	1.403 (2)	C28—C29	1.400 (2)
C3—H3A	1.03 (3)	C29—H29A	1.03 (3)
C3—C4	1.397 (2)	C29—C30	1.390 (2)
C4—H4A	1.00 (3)	C30—H30A	1.22 (3)
C4—C5	1.394 (2)	C30—C31	1.393 (2)
C5—H5A	1.07 (3)	C31—H31A	0.97 (3)
C5—C6	1.414 (2)	C31—C32	1.4098 (19)
C7—H7A	1.06 (3)	C33—H33A	1.13 (3)
C7—H7B	1.12 (3)	C33—H33B	1.09 (3)
C8—H8A	1.07 (3)	C34—H34A	1.12 (3)
C8—C10	1.533 (2)	C34—C36	1.531 (2)
C8—C11	1.532 (2)	C34—C37	1.534 (2)
C9—H9A	1.12 (3)	C35—H35A	1.08 (3)
C9—C12	1.537 (2)	C35—C38	1.536 (2)
C9—C13	1.522 (2)	C35—C39	1.528 (2)
C10—H10A	1.16 (3)	C36—H36A	0.92 (3)
C10—H10B	1.01 (3)	C36—H36B	1.09 (3)
C10—H10C	1.26 (3)	C36—H36C	1.08 (3)
C11—H11A	1.06 (3)	C37—H37A	1.06 (3)
C11—H11B	1.06 (3)	C37—H37B	1.04 (3)
C11—H11C	1.08 (3)	C37—H37C	0.99 (3)
C12—H12A	1.05 (3)	C38—H38A	1.01 (3)
C12—H12B	1.20 (3)	C38—H38B	1.06 (3)
C12—H12C	1.05 (3)	C38—H38C	1.17 (3)
C13—H13A	1.07 (3)	C39—H39A	1.09 (3)
C13—H13B	1.10 (3)	C39—H39B	1.04 (3)
C13—H13C	0.94 (3)	C39—H39C	1.10 (3)
C14—C15	1.3872 (18)
H1B—Ni1—H1A	32.5 (17)	C15—C14—N4	121.37 (12)
In1—Ni1—H1A	154.5 (14)	C19—C14—N4	117.98 (11)
In1—Ni1—H1B	171.3 (15)	C19—C14—C15	120.62 (12)
P1—Ni1—H1A	85.1 (16)	H15A—C15—C14	116.4 (16)
P1—Ni1—H1B	97.5 (16)	C16—C15—C14	121.61 (13)
P1—Ni1—In1	81.129 (10)	C16—C15—H15A	121.9 (16)
P2—Ni1—H1A	87.3 (15)	H16A—C16—C15	119.2 (17)
P2—Ni1—H1B	105.4 (16)	C17—C16—C15	118.50 (13)
P2—Ni1—In1	82.380 (10)	C17—C16—H16A	122.0 (17)
P2—Ni1—P1	122.749 (15)	H17A—C17—C16	117.5 (17)
P3—Ni1—H1A	120.9 (14)	C18—C17—C16	120.87 (13)
P3—Ni1—H1B	88.8 (14)	C18—C17—H17A	121.2 (17)
P3—Ni1—In1	84.544 (10)	H18A—C18—C17	120.8 (17)
P3—Ni1—P1	120.198 (15)	C19—C18—C17	121.59 (14)
P3—Ni1—P2	112.155 (15)	C19—C18—H18A	117.4 (17)
H1B—H1A—Ni1	74 (4)	C14—C19—N2	118.78 (12)
H1A—H1B—Ni1	74 (4)	C18—C19—N2	124.40 (13)
N1—In1—Ni1	104.59 (3)	C18—C19—C14	116.81 (12)
N2—In1—Ni1	102.78 (3)	N2—C20—P2	108.31 (9)
N2—In1—N1	116.51 (5)	H20A—C20—P2	109.3 (16)
N3—In1—Ni1	103.27 (3)	H20A—C20—N2	113.7 (16)
N3—In1—N1	111.74 (5)	H20B—C20—P2	110.4 (16)
N3—In1—N2	115.82 (5)	H20B—C20—N2	110.3 (16)
N4—In1—Ni1	178.62 (3)	H20B—C20—H20A	105 (3)
N4—In1—N1	76.66 (4)	H21A—C21—P2	106.7 (16)
N4—In1—N2	76.06 (4)	C23—C21—P2	112.33 (10)
N4—In1—N3	76.69 (4)	C23—C21—H21A	107.7 (17)
C7—P1—Ni1	117.43 (5)	C24—C21—P2	110.09 (11)
C8—P1—Ni1	110.59 (5)	C24—C21—H21A	109.8 (16)
C8—P1—C7	103.27 (7)	C24—C21—C23	110.18 (13)
C9—P1—Ni1	116.66 (5)	H22A—C22—P2	104.5 (16)
C9—P1—C7	102.06 (7)	C25—C22—P2	111.05 (10)
C9—P1—C8	105.32 (7)	C25—C22—H22A	108.9 (16)
C20—P2—Ni1	118.05 (5)	C26—C22—P2	115.67 (11)
C21—P2—Ni1	114.34 (5)	C26—C22—H22A	107.4 (17)
C21—P2—C20	102.58 (6)	C26—C22—C25	108.97 (12)
C22—P2—Ni1	117.32 (5)	H23A—C23—C21	109.5 (19)
C22—P2—C20	100.54 (6)	H23B—C23—C21	111.9 (17)
C22—P2—C21	101.47 (7)	H23B—C23—H23A	105 (2)
C33—P3—Ni1	118.80 (4)	H23C—C23—C21	108.3 (18)
C34—P3—Ni1	112.77 (5)	H23C—C23—H23A	106 (3)
C34—P3—C33	99.11 (6)	H23C—C23—H23B	116 (3)
C35—P3—Ni1	118.80 (5)	H24A—C24—C21	109.2 (17)
C35—P3—C33	99.75 (6)	H24B—C24—C21	108.6 (18)
C35—P3—C34	104.84 (6)	H24B—C24—H24A	110 (3)
C6—N1—In1	112.91 (9)	H24C—C24—C21	114.5 (17)
C7—N1—In1	115.74 (9)	H24C—C24—H24A	106 (3)
C7—N1—C6	119.58 (11)	H24C—C24—H24B	108 (3)
C19—N2—In1	113.03 (9)	H25A—C25—C22	113.4 (17)
C20—N2—In1	117.97 (8)	H25B—C25—C22	118.0 (17)
C20—N2—C19	120.74 (12)	H25B—C25—H25A	105 (3)
C32—N3—In1	113.18 (9)	H25C—C25—C22	104.7 (17)
C33—N3—In1	118.75 (8)	H25C—C25—H25A	111 (3)
C33—N3—C32	119.57 (11)	H25C—C25—H25B	104 (2)
C1—N4—In1	103.26 (8)	H26A—C26—C22	112.8 (18)
C14—N4—In1	103.49 (8)	H26B—C26—C22	109.8 (18)
C14—N4—C1	115.85 (10)	H26B—C26—H26A	112 (3)
C27—N4—In1	102.60 (7)	H26C—C26—C22	120.5 (18)
C27—N4—C1	113.63 (11)	H26C—C26—H26A	96 (3)
C27—N4—C14	115.54 (10)	H26C—C26—H26B	105 (3)
C2—C1—N4	121.42 (12)	C28—C27—N4	121.00 (12)
C6—C1—N4	117.91 (11)	C32—C27—N4	117.92 (11)
C6—C1—C2	120.59 (12)	C32—C27—C28	121.07 (12)
H2A—C2—C1	117.0 (17)	H28A—C28—C27	118.5 (16)
C3—C2—C1	121.51 (14)	C29—C28—C27	121.07 (13)
C3—C2—H2A	121.4 (17)	C29—C28—H28A	120.2 (16)
H3A—C3—C2	133.7 (19)	H29A—C29—C28	116.3 (17)
C4—C3—C2	118.55 (13)	C30—C29—C28	118.62 (13)
C4—C3—H3A	107.6 (18)	C30—C29—H29A	124.7 (17)
H4A—C4—C3	118.3 (17)	H30A—C30—C29	113.5 (17)
C5—C4—C3	120.75 (13)	C31—C30—C29	120.93 (13)
C5—C4—H4A	121.0 (17)	C31—C30—H30A	125.6 (17)
H5A—C5—C4	118.2 (17)	H31A—C31—C30	110.2 (17)
C6—C5—C4	121.57 (13)	C32—C31—C30	121.55 (13)
C6—C5—H5A	120.1 (17)	C32—C31—H31A	128.0 (17)
C1—C6—N1	119.19 (12)	C27—C32—N3	119.29 (11)
C5—C6—N1	123.77 (13)	C31—C32—N3	124.02 (12)
C5—C6—C1	117.02 (12)	C31—C32—C27	116.69 (11)
N1—C7—P1	108.70 (9)	N3—C33—P3	111.64 (9)
H7A—C7—P1	103.5 (17)	H33A—C33—P3	103.5 (16)
H7A—C7—N1	115.7 (16)	H33A—C33—N3	110.7 (16)
H7B—C7—P1	110.8 (15)	H33B—C33—P3	107.9 (15)
H7B—C7—N1	112.0 (16)	H33B—C33—N3	109.7 (15)
H7B—C7—H7A	106 (2)	H33B—C33—H33A	113 (2)
H8A—C8—P1	101.6 (15)	H34A—C34—P3	103.6 (16)
C10—C8—P1	117.28 (12)	C36—C34—P3	114.82 (10)
C10—C8—H8A	104.5 (16)	C36—C34—H34A	108.9 (16)
C11—C8—P1	110.37 (11)	C37—C34—P3	113.49 (10)
C11—C8—H8A	111.2 (16)	C37—C34—H34A	104.5 (16)
C11—C8—C10	111.24 (15)	C37—C34—C36	110.70 (12)
H9A—C9—P1	104.7 (17)	H35A—C35—P3	101.5 (17)
C12—C9—P1	109.98 (10)	C38—C35—P3	108.56 (10)
C12—C9—H9A	108.4 (16)	C38—C35—H35A	110.8 (16)
C13—C9—P1	116.87 (12)	C39—C35—P3	113.41 (11)
C13—C9—H9A	107.8 (16)	C39—C35—H35A	110.5 (16)
C13—C9—C12	108.74 (14)	C39—C35—C38	111.66 (13)
H10A—C10—C8	113.7 (18)	H36A—C36—C34	118.3 (19)
H10B—C10—C8	118.8 (18)	H36B—C36—C34	102.2 (19)
H10B—C10—H10A	103 (3)	H36B—C36—H36A	117 (3)
H10C—C10—C8	103.6 (17)	H36C—C36—C34	109.4 (18)
H10C—C10—H10A	105 (3)	H36C—C36—H36A	103 (3)
H10C—C10—H10B	112 (3)	H36C—C36—H36B	107 (3)
H11A—C11—C8	100.1 (18)	H37A—C37—C34	108.2 (18)
H11B—C11—C8	119.7 (17)	H37B—C37—C34	115.9 (16)
H11B—C11—H11A	117 (3)	H37B—C37—H37A	110 (3)
H11C—C11—C8	110.3 (17)	H37C—C37—C34	110.4 (18)
H11C—C11—H11A	105 (3)	H37C—C37—H37A	107 (3)
H11C—C11—H11B	104 (3)	H37C—C37—H37B	105 (3)
H12A—C12—C9	103.3 (17)	H38A—C38—C35	107.2 (18)
H12B—C12—C9	108.9 (16)	H38B—C38—C35	104.5 (17)
H12B—C12—H12A	111 (3)	H38B—C38—H38A	113 (3)
H12C—C12—C9	107.3 (18)	H38C—C38—C35	112.4 (17)
H12C—C12—H12A	112 (3)	H38C—C38—H38A	111 (3)
H12C—C12—H12B	114 (2)	H38C—C38—H38B	109 (2)
H13A—C13—C9	111.8 (19)	H39A—C39—C35	116.7 (17)
H13B—C13—C9	113.2 (17)	H39B—C39—C35	111.2 (17)
H13B—C13—H13A	117 (3)	H39B—C39—H39A	96 (3)
H13C—C13—C9	122 (2)	H39C—C39—C35	110.9 (17)
H13C—C13—H13A	99 (3)	H39C—C39—H39A	117 (3)
H13C—C13—H13B	93 (3)	H39C—C39—H39B	104 (3)
In1—N1—C6—C1	−26.60 (10)	N2—C19—C18—C17	−179.40 (14)
In1—N1—C6—C5	152.09 (9)	N3—C32—C27—N4	−4.49 (15)
In1—N1—C7—P1	29.30 (7)	N3—C32—C27—C28	176.68 (13)
In1—N2—C19—C14	−26.60 (11)	N3—C32—C31—C30	−178.48 (15)
In1—N2—C19—C18	151.99 (10)	N4—C1—C2—C3	177.39 (13)
In1—N2—C20—P2	23.07 (8)	N4—C1—C6—C5	−176.65 (12)
In1—N3—C32—C27	−22.08 (11)	N4—C14—C15—C16	178.26 (13)
In1—N3—C32—C31	157.54 (10)	N4—C14—C19—C18	−177.58 (12)
In1—N3—C33—P3	14.31 (9)	N4—C27—C28—C29	−176.35 (15)
In1—N4—C1—C2	−157.14 (8)	N4—C27—C32—C31	175.86 (12)
In1—N4—C1—C6	19.47 (9)	C1—C2—C3—C4	−1.17 (17)
In1—N4—C14—C15	−156.94 (8)	C1—C6—C5—C4	−0.55 (15)
In1—N4—C14—C19	20.89 (9)	C2—C3—C4—C5	0.61 (17)
In1—N4—C27—C28	−156.96 (9)	C3—C4—C5—C6	0.25 (17)
In1—N4—C27—C32	24.22 (9)	C14—C15—C16—C17	−0.72 (17)
P1—C7—N1—C6	169.71 (9)	C14—C19—C18—C17	−0.79 (15)
P2—C20—N2—C19	169.29 (9)	C15—C16—C17—C18	0.20 (18)
P3—C33—N3—C32	160.14 (9)	C16—C17—C18—C19	0.56 (19)
N1—C6—C1—N4	2.13 (15)	C27—C28—C29—C30	0.03 (19)
N1—C6—C1—C2	178.78 (13)	C27—C32—C31—C30	1.14 (16)
N1—C6—C5—C4	−179.27 (14)	C28—C29—C30—C31	−1.9 (2)
N2—C19—C14—N4	1.12 (14)	C29—C30—C31—C32	1.3 (2)
N2—C19—C14—C15	178.97 (12)

(GOJNIF_HAR_SHADE3)

Crystal data

C39H62InN4NiP3	Dx = 1.415 Mg m^−3
Mr = 853.39	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 9537 reflections
a = 12.2127 (4) Å	θ = 2.3–36.4°
b = 14.5402 (5) Å	µ = 1.20 mm^−1
c = 22.5601 (8) Å	T = 100 K
V = 4006.1 (2) Å^3	Block, gold
Z = 4	0.14 × 0.08 × 0.06 mm
F(000) = 1787.122

Data collection

Bruker Photon-II CMOS diffractometer	18741 reflections with I ≥ 2u(I)
φ and ω scans	Rint = 0.036
Absorption correction: multi-scan SADABS. R.Blessing, 1995	θmax = 36.4°, θmin = 2.3°
Tmin = 0.701, Tmax = 0.747	h = −20→20
237431 measured reflections	k = −24→24
19473 independent reflections	l = −37→37

Refinement

Refinement on F^2	0 constraints
Least-squares matrix: full	Only H-atom coordinates refined
R[F^2 > 2σ(F^2)] = 0.025	w = 1/[σ^2(Fo^2) + (0.1P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.091	(Δ/σ)max = 0.001
S = 0.81	Δρmax = 0.28 e Å^−3
19473 reflections	Δρmin = −1.33 e Å^−3
619 parameters	Absolute structure: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
0 restraints	Absolute structure parameter: 0.231 (5)

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

	x	y	z	Uiso*/Ueq
Ni1	0.755786 (14)	0.598658 (12)	0.856175 (8)	0.00943 (3)
H1A	0.732 (4)	0.560 (3)	0.9253 (17)	0.032777
H1B	0.740 (4)	0.624 (3)	0.9284 (16)	0.032880
In1	0.798243 (7)	0.580827 (5)	0.749338 (4)	0.00930 (2)
P1	0.91844 (3)	0.52223 (2)	0.864360 (15)	0.00939 (5)
P2	0.59901 (3)	0.52856 (2)	0.829156 (15)	0.00947 (5)
P3	0.75363 (3)	0.75012 (2)	0.835668 (15)	0.00918 (5)
N1	0.96186 (9)	0.53386 (8)	0.74739 (6)	0.01099 (16)
N2	0.67672 (10)	0.48664 (9)	0.72030 (5)	0.01135 (18)
N3	0.78425 (10)	0.71625 (8)	0.71621 (5)	0.01067 (17)
N4	0.83422 (9)	0.56334 (8)	0.64688 (5)	0.00897 (16)
C1	0.95346 (10)	0.57160 (9)	0.64333 (6)	0.00939 (18)
C2	1.00509 (12)	0.59718 (10)	0.59116 (6)	0.0132 (2)
H2A	0.955 (3)	0.611 (2)	0.5552 (12)	0.026547
C3	1.11903 (12)	0.60874 (11)	0.58829 (6)	0.0148 (2)
H3A	1.172 (3)	0.630 (2)	0.5556 (13)	0.029823
C4	1.18047 (12)	0.59553 (10)	0.63980 (7)	0.0146 (2)
H4A	1.262 (2)	0.605 (2)	0.6376 (14)	0.030597
C5	1.12989 (11)	0.57056 (10)	0.69277 (6)	0.0128 (2)
H5A	1.180 (3)	0.565 (2)	0.7316 (13)	0.027547
C6	1.01536 (11)	0.55736 (9)	0.69641 (6)	0.0100 (2)
C7	1.01943 (12)	0.53670 (10)	0.80310 (6)	0.0116 (2)
H7A	1.058 (3)	0.600 (2)	0.8134 (13)	0.026160
H7B	1.085 (3)	0.483 (2)	0.8057 (13)	0.027077
C8	0.99550 (13)	0.56223 (11)	0.93117 (6)	0.0142 (2)
H8A	0.983 (2)	0.635 (2)	0.9291 (13)	0.023010
C9	0.91098 (12)	0.39470 (10)	0.87153 (7)	0.0139 (2)
H9A	0.851 (3)	0.382 (2)	0.9080 (13)	0.023980
C10	1.12026 (15)	0.55058 (15)	0.93054 (9)	0.0227 (3)
H10A	1.149 (3)	0.474 (2)	0.9294 (16)	0.032437
H10B	1.164 (3)	0.580 (2)	0.8972 (13)	0.030493
H10C	1.149 (3)	0.579 (3)	0.9806 (16)	0.034073
C11	0.94534 (18)	0.52143 (16)	0.98760 (8)	0.0262 (4)
H11A	0.999 (3)	0.550 (3)	1.0198 (14)	0.031947
H11B	0.860 (2)	0.528 (2)	0.9952 (14)	0.028190
H11C	0.960 (3)	0.448 (2)	0.9894 (14)	0.033387
C12	0.86456 (15)	0.35257 (11)	0.81432 (8)	0.0186 (3)
H12A	0.852 (3)	0.283 (2)	0.8258 (14)	0.031280
H12B	0.779 (3)	0.390 (2)	0.8026 (14)	0.028247
H12C	0.925 (3)	0.360 (2)	0.7813 (13)	0.030097
C13	1.01659 (16)	0.34496 (13)	0.88744 (10)	0.0239 (3)
H13A	1.005 (3)	0.272 (2)	0.8916 (15)	0.033360
H13B	1.087 (3)	0.367 (3)	0.8608 (14)	0.032930
H13C	1.054 (3)	0.355 (2)	0.9237 (13)	0.033173
C14	0.78948 (11)	0.47295 (9)	0.63327 (6)	0.00992 (18)
C15	0.82591 (12)	0.42276 (10)	0.58484 (6)	0.0123 (2)
H15A	0.896 (3)	0.456 (2)	0.5564 (13)	0.026317
C16	0.78539 (13)	0.33498 (10)	0.57248 (7)	0.0153 (2)
H16A	0.810 (3)	0.301 (2)	0.5312 (14)	0.029527
C17	0.70733 (13)	0.29742 (10)	0.61055 (7)	0.0158 (2)
H17A	0.668 (3)	0.229 (2)	0.5969 (15)	0.031103
C18	0.67022 (13)	0.34625 (10)	0.65968 (7)	0.0142 (2)
H18A	0.615 (3)	0.315 (2)	0.6915 (13)	0.027867
C19	0.70911 (11)	0.43560 (9)	0.67263 (6)	0.01044 (19)
C20	0.60314 (11)	0.44849 (10)	0.76429 (6)	0.0118 (2)
H20A	0.628 (3)	0.376 (2)	0.7803 (14)	0.026797
H20B	0.520 (2)	0.440 (2)	0.7452 (13)	0.027590
C21	0.53637 (12)	0.45618 (10)	0.88807 (6)	0.0134 (2)
H21A	0.464 (3)	0.421 (2)	0.8675 (13)	0.026070
C22	0.48074 (11)	0.60409 (10)	0.80768 (6)	0.0123 (2)
H22A	0.480 (3)	0.659 (2)	0.8417 (13)	0.023520
C23	0.61422 (15)	0.38117 (13)	0.91011 (7)	0.0203 (3)
H23A	0.574 (3)	0.340 (2)	0.9450 (14)	0.032970
H23B	0.635 (3)	0.329 (2)	0.8733 (14)	0.030373
H23C	0.684 (3)	0.414 (2)	0.9314 (15)	0.029870
C24	0.49905 (15)	0.51670 (12)	0.94003 (7)	0.0186 (3)
H24A	0.440 (3)	0.575 (3)	0.9220 (15)	0.030083
H24B	0.458 (3)	0.476 (2)	0.9703 (13)	0.033003
H24C	0.565 (3)	0.551 (2)	0.9633 (14)	0.029380
C25	0.49926 (13)	0.64744 (12)	0.74684 (8)	0.0173 (2)
H25A	0.439 (3)	0.699 (2)	0.7355 (14)	0.031697
H25B	0.574 (2)	0.677 (2)	0.7386 (13)	0.028417
H25C	0.497 (3)	0.589 (2)	0.7157 (14)	0.031093
C26	0.36780 (12)	0.55803 (12)	0.80856 (8)	0.0171 (3)
H26A	0.301 (3)	0.607 (2)	0.8027 (15)	0.034310
H26B	0.365 (3)	0.504 (2)	0.7763 (14)	0.034193
H26C	0.337 (3)	0.527 (3)	0.8488 (13)	0.033460
C27	0.77563 (11)	0.64134 (9)	0.62082 (6)	0.01046 (19)
C28	0.74267 (14)	0.63999 (10)	0.56205 (6)	0.0144 (2)
H28A	0.750 (3)	0.574 (2)	0.5367 (13)	0.026897
C29	0.69216 (15)	0.71651 (11)	0.53615 (7)	0.0182 (3)
H29A	0.663 (3)	0.708 (2)	0.4939 (12)	0.030690
C30	0.67556 (14)	0.79446 (11)	0.57063 (7)	0.0170 (3)
H30A	0.637 (3)	0.859 (3)	0.5432 (15)	0.032427
C31	0.70544 (12)	0.79587 (10)	0.63021 (6)	0.0134 (2)
H31A	0.693 (3)	0.857 (2)	0.6468 (12)	0.028243
C32	0.75541 (11)	0.71941 (9)	0.65751 (6)	0.01039 (19)
C33	0.74806 (12)	0.78793 (8)	0.75563 (6)	0.01161 (19)
H33A	0.659 (3)	0.804 (2)	0.7483 (14)	0.026027
H33B	0.801 (2)	0.848 (2)	0.7508 (12)	0.026610
C34	0.62768 (12)	0.80867 (10)	0.86343 (6)	0.0119 (2)
H34A	0.562 (3)	0.783 (2)	0.8336 (13)	0.023220
C35	0.86861 (12)	0.82272 (10)	0.86214 (7)	0.0132 (2)
H35A	0.845 (3)	0.890 (2)	0.8461 (13)	0.024307
C36	0.63049 (13)	0.91382 (10)	0.85994 (7)	0.0162 (2)
H36A	0.658 (3)	0.940 (2)	0.8266 (12)	0.031530
H36B	0.547 (3)	0.932 (2)	0.8723 (16)	0.031720
H36C	0.683 (3)	0.941 (2)	0.8945 (14)	0.031390
C37	0.59267 (15)	0.77694 (11)	0.92546 (7)	0.0180 (3)
H37A	0.515 (3)	0.807 (3)	0.9354 (14)	0.029330
H37B	0.588 (3)	0.706 (2)	0.9317 (13)	0.027593
H37C	0.645 (3)	0.799 (2)	0.9555 (12)	0.029013
C38	0.97448 (13)	0.78997 (12)	0.83205 (7)	0.0170 (2)
H38A	1.032 (3)	0.838 (2)	0.8395 (15)	0.030563
H38B	0.993 (3)	0.727 (2)	0.8529 (14)	0.028607
H38C	0.963 (3)	0.776 (2)	0.7812 (14)	0.028790
C39	0.87987 (14)	0.82434 (12)	0.92961 (7)	0.0181 (3)
H39A	0.942 (3)	0.869 (3)	0.9481 (14)	0.031313
H39B	0.814 (3)	0.858 (2)	0.9492 (13)	0.030753
H39C	0.875 (3)	0.755 (2)	0.9479 (14)	0.029063

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.00868 (6)	0.00822 (6)	0.01140 (7)	−0.00034 (5)	0.00037 (5)	−0.00001 (5)
H1A	0.043510	0.031290	0.023530	−0.006860	0.003280	0.005010
H1B	0.046490	0.029330	0.022820	−0.002750	0.000500	−0.005040
In1	0.00952 (4)	0.00876 (4)	0.00961 (4)	0.00009 (2)	0.00013 (3)	−0.00013 (3)
P1	0.01007 (12)	0.00966 (12)	0.00844 (12)	0.00076 (10)	−0.00067 (10)	0.00063 (10)
P2	0.00875 (12)	0.01086 (13)	0.00881 (12)	−0.00171 (10)	0.00051 (10)	−0.00018 (10)
P3	0.01108 (13)	0.00768 (11)	0.00877 (12)	−0.00026 (11)	−0.00057 (10)	−0.00083 (9)
N1	0.0093 (4)	0.0137 (4)	0.0099 (4)	0.0009 (3)	0.0001 (4)	0.0015 (4)
N2	0.0119 (4)	0.0122 (4)	0.0099 (4)	−0.0018 (4)	0.0013 (3)	−0.0024 (3)
N3	0.0146 (5)	0.0088 (4)	0.0086 (4)	0.0017 (4)	−0.0010 (3)	0.0004 (3)
N4	0.0107 (4)	0.0090 (4)	0.0073 (4)	0.0011 (3)	−0.0013 (3)	0.0002 (3)
C1	0.0096 (4)	0.0096 (4)	0.0090 (4)	0.0005 (4)	0.0020 (4)	0.0002 (4)
C2	0.0144 (5)	0.0136 (5)	0.0115 (5)	−0.0001 (4)	0.0031 (4)	0.0002 (4)
H2A	0.027520	0.032280	0.019840	0.001190	−0.001340	0.002790
C3	0.0146 (5)	0.0165 (6)	0.0133 (5)	−0.0013 (5)	0.0041 (4)	0.0011 (4)
H3A	0.029090	0.037640	0.022740	−0.003020	0.008670	0.002790
C4	0.0113 (5)	0.0155 (5)	0.0169 (5)	−0.0009 (4)	0.0038 (4)	0.0009 (5)
H4A	0.018680	0.042130	0.030980	−0.003450	0.004510	0.000090
C5	0.0101 (5)	0.0155 (5)	0.0128 (5)	0.0002 (4)	0.0008 (4)	0.0007 (4)
H5A	0.021470	0.037930	0.023240	−0.000320	−0.002130	0.001720
C6	0.0096 (5)	0.0108 (5)	0.0097 (5)	0.0006 (4)	0.0014 (4)	0.0004 (4)
C7	0.0108 (5)	0.0143 (5)	0.0099 (5)	0.0005 (4)	0.0004 (4)	0.0004 (4)
H7A	0.025280	0.026400	0.026800	−0.007490	−0.001310	−0.001330
H7B	0.023590	0.029550	0.028090	0.009580	−0.000340	0.001420
C8	0.0154 (5)	0.0160 (6)	0.0112 (5)	−0.0014 (4)	−0.0020 (4)	−0.0006 (4)
H8A	0.023230	0.020750	0.025050	0.000580	−0.001170	−0.000360
C9	0.0154 (5)	0.0108 (5)	0.0155 (5)	0.0016 (4)	−0.0002 (4)	0.0028 (4)
H9A	0.025670	0.024820	0.021450	0.000870	0.004100	0.002590
C10	0.0161 (6)	0.0298 (8)	0.0222 (7)	0.0002 (6)	−0.0083 (5)	−0.0036 (6)
H10A	0.028840	0.027930	0.040540	0.007710	−0.000520	0.001030
H10B	0.024130	0.038030	0.029320	0.000600	0.002660	0.008090
H10C	0.026170	0.050630	0.025420	0.001110	−0.007370	−0.007580
C11	0.0330 (9)	0.0343 (9)	0.0112 (6)	−0.0104 (8)	0.0003 (6)	0.0006 (6)
H11A	0.031520	0.043680	0.020640	−0.005690	−0.006330	−0.000880
H11B	0.020050	0.035120	0.029400	0.003060	0.001200	0.004910
H11C	0.044930	0.022140	0.033090	0.006700	0.005370	0.004490
C12	0.0250 (7)	0.0121 (5)	0.0187 (6)	−0.0007 (5)	−0.0016 (5)	−0.0025 (5)
H12A	0.046990	0.016320	0.030530	−0.002600	−0.002040	0.002380
H12B	0.024510	0.030060	0.030170	0.008030	−0.005140	−0.003150
H12C	0.027170	0.039560	0.023560	−0.003880	0.007610	−0.001800
C13	0.0195 (7)	0.0150 (6)	0.0372 (10)	0.0049 (5)	−0.0050 (7)	0.0054 (6)
H13A	0.037820	0.020720	0.041540	0.006020	−0.003050	0.003520
H13B	0.026340	0.041850	0.030600	0.007210	0.006660	0.009300
H13C	0.035670	0.040750	0.023100	0.009920	−0.006870	−0.002620
C14	0.0123 (5)	0.0086 (4)	0.0089 (4)	0.0016 (4)	0.0001 (4)	−0.0012 (4)
C15	0.0154 (5)	0.0119 (5)	0.0098 (5)	−0.0002 (4)	0.0007 (4)	−0.0018 (4)
H15A	0.028780	0.026000	0.024170	−0.002960	0.007310	−0.000950
C16	0.0195 (6)	0.0131 (5)	0.0133 (5)	−0.0009 (5)	0.0012 (4)	−0.0056 (4)
H16A	0.037530	0.027050	0.024000	−0.000790	0.006130	−0.008930
C17	0.0179 (6)	0.0124 (5)	0.0172 (6)	−0.0032 (5)	0.0003 (5)	−0.0049 (4)
H17A	0.039420	0.022230	0.031660	−0.008880	0.003850	−0.008260
C18	0.0146 (5)	0.0121 (5)	0.0160 (5)	−0.0029 (4)	0.0008 (4)	−0.0040 (4)
H18A	0.030600	0.025930	0.027070	−0.008160	0.007250	−0.002870
C19	0.0106 (5)	0.0109 (5)	0.0097 (4)	−0.0005 (4)	0.0003 (4)	−0.0022 (4)
C20	0.0107 (5)	0.0131 (5)	0.0117 (5)	−0.0032 (4)	0.0017 (4)	−0.0016 (4)
H20A	0.032860	0.019040	0.028490	−0.000400	0.003150	0.001870
H20B	0.019540	0.035190	0.028040	−0.005610	−0.002420	−0.004490
C21	0.0129 (5)	0.0161 (6)	0.0113 (5)	−0.0036 (4)	0.0007 (4)	0.0011 (4)
H21A	0.021960	0.028160	0.028090	−0.007540	−0.000640	−0.004060
C22	0.0095 (4)	0.0155 (5)	0.0120 (5)	0.0005 (4)	0.0009 (4)	−0.0021 (4)
H22A	0.023570	0.024990	0.022000	0.000280	0.000460	−0.005630
C23	0.0213 (7)	0.0220 (7)	0.0175 (6)	0.0002 (6)	0.0027 (5)	0.0070 (5)
H23A	0.034490	0.029340	0.035080	−0.004880	0.010570	0.010790
H23B	0.037510	0.028030	0.025580	0.003620	0.003910	−0.006420
H23C	0.028140	0.024730	0.036740	−0.004310	−0.008700	−0.003240
C24	0.0244 (7)	0.0213 (7)	0.0102 (5)	−0.0060 (6)	0.0030 (5)	−0.0013 (5)
H24A	0.027770	0.031000	0.031480	0.007250	−0.002560	−0.003080
H24B	0.040170	0.030370	0.028470	−0.008610	0.013360	0.001160
H24C	0.021340	0.035740	0.031060	−0.005590	−0.001770	−0.009410
C25	0.0167 (5)	0.0196 (6)	0.0156 (6)	0.0027 (4)	−0.0016 (5)	0.0025 (5)
H25A	0.027630	0.037320	0.030140	0.014330	−0.000150	0.003440
H25B	0.020820	0.036490	0.027940	−0.006580	−0.000980	0.002290
H25C	0.042510	0.027840	0.022930	−0.003090	−0.000450	−0.008420
C26	0.0104 (5)	0.0222 (7)	0.0187 (6)	−0.0020 (5)	−0.0011 (4)	−0.0027 (5)
H26A	0.020090	0.038060	0.044780	0.003810	−0.003530	0.000420
H26B	0.028390	0.038210	0.035980	−0.006820	0.003780	−0.017430
H26C	0.028200	0.047180	0.025000	−0.009260	0.003650	0.001410
C27	0.0143 (5)	0.0092 (4)	0.0079 (4)	0.0017 (4)	−0.0008 (4)	0.0000 (4)
C28	0.0210 (6)	0.0128 (5)	0.0095 (5)	0.0039 (5)	−0.0024 (4)	−0.0012 (4)
H28A	0.035270	0.023500	0.021920	0.005610	−0.001060	−0.005320
C29	0.0270 (7)	0.0173 (6)	0.0104 (5)	0.0080 (5)	−0.0059 (5)	−0.0007 (4)
H29A	0.041720	0.033520	0.016830	0.008330	−0.004920	−0.000220
C30	0.0244 (7)	0.0151 (6)	0.0114 (5)	0.0081 (5)	−0.0036 (5)	0.0008 (4)
H30A	0.045990	0.026630	0.024660	0.014040	−0.003280	0.004410
C31	0.0180 (6)	0.0112 (5)	0.0109 (5)	0.0047 (4)	−0.0008 (4)	0.0006 (4)
H31A	0.040550	0.021030	0.023150	0.008090	−0.000480	−0.002870
C32	0.0122 (5)	0.0094 (4)	0.0096 (4)	0.0015 (4)	−0.0007 (4)	0.0005 (3)
C33	0.0160 (5)	0.0084 (4)	0.0104 (5)	0.0011 (4)	0.0003 (4)	−0.0006 (4)
H33A	0.024430	0.028470	0.025180	0.008400	−0.001730	−0.000760
H33B	0.034570	0.018510	0.026750	−0.005440	0.003590	0.000060
C34	0.0141 (5)	0.0111 (5)	0.0104 (5)	0.0008 (4)	0.0005 (4)	−0.0006 (4)
H34A	0.023370	0.024780	0.021510	0.001020	−0.003190	−0.002490
C35	0.0149 (5)	0.0109 (5)	0.0139 (5)	−0.0019 (4)	−0.0005 (4)	−0.0018 (4)
H35A	0.031410	0.016740	0.024770	−0.000150	0.001560	0.001140
C36	0.0198 (6)	0.0121 (5)	0.0167 (6)	0.0031 (5)	0.0016 (5)	−0.0005 (4)
H36A	0.047460	0.025080	0.022050	0.000970	0.007660	0.002680
H36B	0.028620	0.026110	0.040430	0.008610	0.004400	−0.001850
H36C	0.040240	0.024740	0.029190	−0.002050	−0.009830	−0.003550
C37	0.0237 (7)	0.0167 (6)	0.0135 (5)	−0.0009 (5)	0.0042 (5)	−0.0008 (5)
H37A	0.024360	0.035230	0.028400	0.010010	0.005200	0.000630
H37B	0.037390	0.017830	0.027560	−0.002110	0.003360	−0.000510
H37C	0.028770	0.036030	0.022240	−0.007300	−0.005440	−0.001870
C38	0.0153 (6)	0.0185 (6)	0.0172 (6)	−0.0046 (5)	0.0014 (5)	−0.0035 (5)
H38A	0.026320	0.025540	0.039830	−0.011200	0.004530	−0.006930
H38B	0.031310	0.022900	0.031610	0.003720	0.004680	0.007450
H38C	0.030850	0.037180	0.018340	0.001060	0.000070	−0.004390
C39	0.0192 (6)	0.0201 (6)	0.0150 (6)	−0.0031 (5)	−0.0030 (5)	−0.0043 (5)
H39A	0.029400	0.036590	0.027950	−0.013870	−0.002370	−0.003670
H39B	0.031770	0.034720	0.025770	0.008970	0.004580	−0.004320
H39C	0.042870	0.018540	0.025780	−0.002600	−0.001070	0.002650

Geometric parameters (Å, º)

Ni1—H1A	1.68 (4)	C14—C19	1.4306 (19)
Ni1—H1B	1.68 (4)	C15—H15A	1.17 (3)
Ni1—In1	2.4790 (2)	C15—C16	1.397 (2)
Ni1—P1	2.2836 (4)	C16—H16A	1.10 (3)
Ni1—P2	2.2530 (4)	C16—C17	1.395 (2)
Ni1—P3	2.2505 (4)	C17—H17A	1.15 (3)
H1A—H1B	0.94 (5)	C17—C18	1.392 (2)
In1—N1	2.1121 (11)	C18—H18A	1.08 (3)
In1—N2	2.1230 (12)	C18—C19	1.414 (2)
In1—N3	2.1131 (12)	C20—H20A	1.15 (3)
In1—N4	2.3666 (11)	C20—H20B	1.11 (3)
P1—C7	1.8643 (14)	C21—H21A	1.12 (3)
P1—C8	1.8696 (15)	C21—C23	1.530 (2)
P1—C9	1.8636 (15)	C21—C24	1.535 (2)
P2—C20	1.8708 (14)	C22—H22A	1.11 (3)
P2—C21	1.8599 (14)	C22—C25	1.527 (2)
P2—C22	1.8780 (14)	C22—C26	1.533 (2)
P3—C33	1.8888 (14)	C23—H23A	1.10 (3)
P3—C34	1.8664 (14)	C23—H23B	1.16 (3)
P3—C35	1.8554 (15)	C23—H23C	1.09 (3)
N1—C6	1.3662 (18)	C24—H24A	1.19 (3)
N1—C7	1.4408 (19)	C24—H24B	1.03 (3)
N2—C19	1.3652 (17)	C24—H24C	1.09 (3)
N2—C20	1.4492 (18)	C25—H25A	1.08 (3)
N3—C32	1.3712 (17)	C25—H25B	1.03 (3)
N3—C33	1.4395 (17)	C25—H25C	1.10 (3)
N4—C1	1.4634 (17)	C26—H26A	1.10 (3)
N4—C14	1.4561 (17)	C26—H26B	1.08 (3)
N4—C27	1.4641 (17)	C26—H26C	1.08 (3)
C1—C2	1.3861 (19)	C27—C28	1.3858 (19)
C1—C6	1.4313 (19)	C27—C32	1.4264 (19)
C2—H2A	1.03 (3)	C28—H28A	1.12 (3)
C2—C3	1.403 (2)	C28—C29	1.400 (2)
C3—H3A	1.03 (3)	C29—H29A	1.03 (3)
C3—C4	1.397 (2)	C29—C30	1.390 (2)
C4—H4A	1.01 (3)	C30—H30A	1.22 (3)
C4—C5	1.394 (2)	C30—C31	1.393 (2)
C5—H5A	1.07 (3)	C31—H31A	0.97 (3)
C5—C6	1.414 (2)	C31—C32	1.4098 (19)
C7—H7A	1.06 (3)	C33—H33A	1.13 (3)
C7—H7B	1.12 (3)	C33—H33B	1.09 (3)
C8—H8A	1.07 (3)	C34—H34A	1.11 (3)
C8—C10	1.533 (2)	C34—C36	1.531 (2)
C8—C11	1.532 (2)	C34—C37	1.534 (2)
C9—H9A	1.12 (3)	C35—H35A	1.08 (3)
C9—C12	1.537 (2)	C35—C38	1.536 (2)
C9—C13	1.522 (2)	C35—C39	1.528 (2)
C10—H10A	1.16 (3)	C36—H36A	0.91 (3)
C10—H10B	1.01 (3)	C36—H36B	1.09 (3)
C10—H10C	1.26 (3)	C36—H36C	1.08 (3)
C11—H11A	1.06 (3)	C37—H37A	1.07 (3)
C11—H11B	1.06 (3)	C37—H37B	1.04 (3)
C11—H11C	1.09 (3)	C37—H37C	0.98 (3)
C12—H12A	1.05 (3)	C38—H38A	1.01 (3)
C12—H12B	1.20 (3)	C38—H38B	1.06 (3)
C12—H12C	1.05 (3)	C38—H38C	1.17 (3)
C13—H13A	1.07 (3)	C39—H39A	1.09 (3)
C13—H13B	1.10 (3)	C39—H39B	1.04 (3)
C13—H13C	0.95 (3)	C39—H39C	1.09 (3)
C14—C15	1.3872 (18)
H1B—Ni1—H1A	32.5 (17)	C15—C14—N4	121.36 (12)
In1—Ni1—H1A	154.5 (14)	C19—C14—N4	117.98 (11)
In1—Ni1—H1B	171.5 (15)	C19—C14—C15	120.62 (12)
P1—Ni1—H1A	85.1 (15)	H15A—C15—C14	116.4 (16)
P1—Ni1—H1B	97.5 (16)	C16—C15—C14	121.61 (13)
P1—Ni1—In1	81.128 (10)	C16—C15—H15A	121.9 (16)
P2—Ni1—H1A	87.3 (14)	H16A—C16—C15	119.2 (18)
P2—Ni1—H1B	105.2 (16)	C17—C16—C15	118.50 (13)
P2—Ni1—In1	82.380 (10)	C17—C16—H16A	122.0 (17)
P2—Ni1—P1	122.749 (15)	H17A—C17—C16	117.3 (17)
P3—Ni1—H1A	121.0 (14)	C18—C17—C16	120.88 (13)
P3—Ni1—H1B	88.9 (14)	C18—C17—H17A	121.4 (17)
P3—Ni1—In1	84.544 (10)	H18A—C18—C17	120.8 (17)
P3—Ni1—P1	120.197 (15)	C19—C18—C17	121.59 (14)
P3—Ni1—P2	112.156 (15)	C19—C18—H18A	117.4 (17)
H1B—H1A—Ni1	74 (4)	C14—C19—N2	118.78 (12)
H1A—H1B—Ni1	74 (4)	C18—C19—N2	124.40 (13)
N1—In1—Ni1	104.59 (3)	C18—C19—C14	116.81 (12)
N2—In1—Ni1	102.78 (3)	N2—C20—P2	108.31 (9)
N2—In1—N1	116.51 (5)	H20A—C20—P2	109.2 (16)
N3—In1—Ni1	103.27 (3)	H20A—C20—N2	113.7 (16)
N3—In1—N1	111.74 (5)	H20B—C20—P2	110.4 (16)
N3—In1—N2	115.82 (5)	H20B—C20—N2	110.2 (16)
N4—In1—Ni1	178.62 (3)	H20B—C20—H20A	105 (3)
N4—In1—N1	76.66 (4)	H21A—C21—P2	106.5 (16)
N4—In1—N2	76.06 (4)	C23—C21—P2	112.34 (10)
N4—In1—N3	76.69 (4)	C23—C21—H21A	107.8 (17)
C7—P1—Ni1	117.43 (5)	C24—C21—P2	110.09 (11)
C8—P1—Ni1	110.59 (5)	C24—C21—H21A	109.8 (16)
C8—P1—C7	103.27 (7)	C24—C21—C23	110.18 (13)
C9—P1—Ni1	116.66 (5)	H22A—C22—P2	104.5 (16)
C9—P1—C7	102.06 (7)	C25—C22—P2	111.05 (10)
C9—P1—C8	105.32 (7)	C25—C22—H22A	108.8 (16)
C20—P2—Ni1	118.05 (5)	C26—C22—P2	115.67 (11)
C21—P2—Ni1	114.34 (5)	C26—C22—H22A	107.6 (17)
C21—P2—C20	102.58 (6)	C26—C22—C25	108.98 (12)
C22—P2—Ni1	117.32 (5)	H23A—C23—C21	109.8 (19)
C22—P2—C20	100.53 (6)	H23B—C23—C21	111.8 (17)
C22—P2—C21	101.47 (7)	H23B—C23—H23A	105 (2)
C33—P3—Ni1	118.80 (4)	H23C—C23—C21	108.4 (18)
C34—P3—Ni1	112.77 (5)	H23C—C23—H23A	106 (3)
C34—P3—C33	99.12 (6)	H23C—C23—H23B	116 (3)
C35—P3—Ni1	118.80 (5)	H24A—C24—C21	109.2 (17)
C35—P3—C33	99.75 (6)	H24B—C24—C21	108.9 (18)
C35—P3—C34	104.84 (6)	H24B—C24—H24A	110 (3)
C6—N1—In1	112.91 (9)	H24C—C24—C21	114.5 (17)
C7—N1—In1	115.74 (9)	H24C—C24—H24A	106 (3)
C7—N1—C6	119.59 (11)	H24C—C24—H24B	108 (3)
C19—N2—In1	113.03 (9)	H25A—C25—C22	113.4 (17)
C20—N2—In1	117.98 (8)	H25B—C25—C22	118.0 (17)
C20—N2—C19	120.74 (12)	H25B—C25—H25A	105 (3)
C32—N3—In1	113.18 (9)	H25C—C25—C22	104.7 (17)
C33—N3—In1	118.75 (8)	H25C—C25—H25A	111 (3)
C33—N3—C32	119.57 (11)	H25C—C25—H25B	104 (3)
C1—N4—In1	103.26 (8)	H26A—C26—C22	112.8 (18)
C14—N4—In1	103.49 (8)	H26B—C26—C22	109.8 (18)
C14—N4—C1	115.85 (10)	H26B—C26—H26A	112 (3)
C27—N4—In1	102.60 (7)	H26C—C26—C22	120.5 (18)
C27—N4—C1	113.63 (11)	H26C—C26—H26A	96 (3)
C27—N4—C14	115.54 (10)	H26C—C26—H26B	105 (3)
C2—C1—N4	121.42 (12)	C28—C27—N4	121.00 (12)
C6—C1—N4	117.91 (11)	C32—C27—N4	117.92 (11)
C6—C1—C2	120.59 (12)	C32—C27—C28	121.07 (12)
H2A—C2—C1	116.8 (17)	H28A—C28—C27	118.5 (16)
C3—C2—C1	121.51 (14)	C29—C28—C27	121.07 (13)
C3—C2—H2A	121.6 (17)	C29—C28—H28A	120.2 (17)
H3A—C3—C2	134.0 (19)	H29A—C29—C28	116.4 (17)
C4—C3—C2	118.55 (13)	C30—C29—C28	118.62 (13)
C4—C3—H3A	107.3 (19)	C30—C29—H29A	124.7 (17)
H4A—C4—C3	118.1 (18)	H30A—C30—C29	113.5 (17)
C5—C4—C3	120.75 (13)	C31—C30—C29	120.93 (13)
C5—C4—H4A	121.1 (18)	C31—C30—H30A	125.5 (17)
H5A—C5—C4	118.0 (17)	H31A—C31—C30	110.1 (17)
C6—C5—C4	121.57 (13)	C32—C31—C30	121.55 (13)
C6—C5—H5A	120.4 (17)	C32—C31—H31A	128.2 (17)
C1—C6—N1	119.20 (12)	C27—C32—N3	119.29 (11)
C5—C6—N1	123.77 (13)	C31—C32—N3	124.02 (12)
C5—C6—C1	117.02 (12)	C31—C32—C27	116.69 (11)
N1—C7—P1	108.70 (9)	N3—C33—P3	111.64 (9)
H7A—C7—P1	103.4 (17)	H33A—C33—P3	103.5 (16)
H7A—C7—N1	115.7 (16)	H33A—C33—N3	110.7 (16)
H7B—C7—P1	110.8 (16)	H33B—C33—P3	107.8 (15)
H7B—C7—N1	112.0 (16)	H33B—C33—N3	109.7 (15)
H7B—C7—H7A	106 (2)	H33B—C33—H33A	113 (2)
H8A—C8—P1	101.6 (15)	H34A—C34—P3	103.6 (16)
C10—C8—P1	117.29 (12)	C36—C34—P3	114.81 (10)
C10—C8—H8A	104.5 (16)	C36—C34—H34A	108.9 (16)
C11—C8—P1	110.37 (11)	C37—C34—P3	113.49 (10)
C11—C8—H8A	111.2 (16)	C37—C34—H34A	104.4 (16)
C11—C8—C10	111.24 (15)	C37—C34—C36	110.70 (12)
H9A—C9—P1	104.8 (17)	H35A—C35—P3	101.5 (17)
C12—C9—P1	109.98 (10)	C38—C35—P3	108.57 (10)
C12—C9—H9A	108.3 (16)	C38—C35—H35A	111.1 (16)
C13—C9—P1	116.87 (12)	C39—C35—P3	113.42 (11)
C13—C9—H9A	107.8 (16)	C39—C35—H35A	110.2 (16)
C13—C9—C12	108.75 (14)	C39—C35—C38	111.66 (13)
H10A—C10—C8	113.9 (18)	H36A—C36—C34	118.4 (19)
H10B—C10—C8	118.9 (18)	H36B—C36—C34	102.3 (19)
H10B—C10—H10A	103 (3)	H36B—C36—H36A	117 (3)
H10C—C10—C8	103.7 (17)	H36C—C36—C34	109.6 (18)
H10C—C10—H10A	105 (3)	H36C—C36—H36A	103 (3)
H10C—C10—H10B	112 (3)	H36C—C36—H36B	106 (3)
H11A—C11—C8	99.9 (18)	H37A—C37—C34	108.3 (18)
H11B—C11—C8	119.7 (17)	H37B—C37—C34	115.9 (16)
H11B—C11—H11A	118 (3)	H37B—C37—H37A	109 (3)
H11C—C11—C8	110.2 (17)	H37C—C37—C34	110.4 (18)
H11C—C11—H11A	105 (3)	H37C—C37—H37A	107 (3)
H11C—C11—H11B	104 (3)	H37C—C37—H37B	106 (3)
H12A—C12—C9	103.3 (17)	H38A—C38—C35	107.2 (19)
H12B—C12—C9	108.9 (16)	H38B—C38—C35	104.4 (17)
H12B—C12—H12A	111 (3)	H38B—C38—H38A	113 (3)
H12C—C12—C9	107.3 (18)	H38C—C38—C35	112.4 (17)
H12C—C12—H12A	112 (3)	H38C—C38—H38A	111 (3)
H12C—C12—H12B	114 (2)	H38C—C38—H38B	108 (2)
H13A—C13—C9	112.3 (19)	H39A—C39—C35	117.0 (17)
H13B—C13—C9	113.3 (17)	H39B—C39—C35	111.2 (17)
H13B—C13—H13A	116 (3)	H39B—C39—H39A	95 (3)
H13C—C13—C9	122 (2)	H39C—C39—C35	110.9 (17)
H13C—C13—H13A	98 (3)	H39C—C39—H39A	116 (3)
H13C—C13—H13B	93 (3)	H39C—C39—H39B	104 (3)

(GOJNIF_IAM_0_HADPs)

Crystal data

C39H62InN4NiP3	Dx = 1.415 Mg m^−3
Mr = 853.39	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 9537 reflections
a = 12.2127 (4) Å	θ = 2.3–36.4°
b = 14.5402 (5) Å	µ = 1.20 mm^−1
c = 22.5601 (8) Å	T = 100 K
V = 4006.1 (2) Å^3	Block, gold
Z = 4	0.14 × 0.08 × 0.06 mm
F(000) = 105.805

Data collection

Bruker Photon-II CMOS diffractometer	18741 reflections with I ≥ 2u(I)
φ and ω scans	Rint = 0.036
Absorption correction: multi-scan SADABS. R.Blessing, 1995	θmax = 36.4°, θmin = 2.3°
Tmin = 0.701, Tmax = 0.747	h = −20→20
237431 measured reflections	k = −24→24
19473 independent reflections	l = −37→37

Refinement

Refinement on F^2	0 constraints
Least-squares matrix: full	Only H-atom coordinates refined
R[F^2 > 2σ(F^2)] = 0.019	w = 1/[σ^2(Fo^2) + (0.0146P)^2 + 1.8877P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.043	(Δ/σ)max = 0.001
S = 1.05	Δρmax = 0.40 e Å^−3
19473 reflections	Δρmin = −0.59 e Å^−3
619 parameters	Absolute structure: Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.
0 restraints	Absolute structure parameter: −0.0095 (17)

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

	x	y	z	Uiso*/Ueq
Ni1	0.755796 (11)	0.598654 (9)	0.856163 (6)	0.00938 (2)
Ha	0.7260 (11)	0.5766 (10)	0.9247 (6)	0.000000
Hb	0.7616 (12)	0.6325 (10)	0.9232 (6)	0.000000
In1	0.798243 (5)	0.580828 (4)	0.749323 (3)	0.008341 (12)
P1	0.91843 (2)	0.522271 (19)	0.864329 (12)	0.00938 (4)
P2	0.59907 (2)	0.528580 (19)	0.829182 (12)	0.00943 (4)
P3	0.75361 (2)	0.750090 (18)	0.835685 (11)	0.00916 (4)
N1	0.96160 (7)	0.53379 (6)	0.74726 (5)	0.01061 (13)
N2	0.67672 (8)	0.48679 (7)	0.72033 (4)	0.01127 (15)
N3	0.78431 (8)	0.71619 (6)	0.71614 (4)	0.01044 (14)
N4	0.83419 (7)	0.56338 (6)	0.64690 (4)	0.00869 (13)
C1	0.95366 (8)	0.57172 (7)	0.64335 (4)	0.00937 (15)
C2	1.00532 (9)	0.59715 (8)	0.59114 (5)	0.01291 (17)
H2	0.9638 (12)	0.6087 (10)	0.5560 (6)	0.000000
C3	1.11899 (10)	0.60859 (8)	0.58844 (5)	0.01473 (18)
H3	1.1552 (12)	0.6248 (10)	0.5549 (6)	0.000000
C4	1.18023 (8)	0.59547 (8)	0.63980 (5)	0.01397 (17)
H4	1.2595 (12)	0.6040 (9)	0.6371 (6)	0.000000
C5	1.12981 (9)	0.57034 (8)	0.69260 (5)	0.01243 (17)
H5	1.1718 (12)	0.5611 (10)	0.7277 (6)	0.000000
C6	1.01545 (9)	0.55745 (7)	0.69632 (5)	0.00990 (17)
C7	1.01944 (9)	0.53673 (8)	0.80313 (5)	0.01138 (18)
H7a	1.0596 (11)	0.5917 (10)	0.8101 (6)	0.000000
H7b	1.0756 (12)	0.4873 (10)	0.8052 (6)	0.000000
C8	0.99542 (10)	0.56229 (8)	0.93126 (5)	0.01418 (18)
H8	0.9810 (12)	0.6279 (10)	0.9307 (6)	0.000000
C9	0.91074 (9)	0.39460 (8)	0.87149 (5)	0.01383 (18)
H9	0.8587 (12)	0.3840 (10)	0.9047 (6)	0.000000
C10	1.12032 (11)	0.55057 (11)	0.93042 (6)	0.0226 (2)
H10a	1.1474 (12)	0.4853 (10)	0.9273 (6)	0.000000
H10b	1.1541 (11)	0.5828 (10)	0.8977 (6)	0.000000
H10c	1.1500 (11)	0.5776 (10)	0.9682 (6)	0.000000
C11	0.94528 (14)	0.52142 (12)	0.98763 (6)	0.0266 (3)
H11a	0.9790 (12)	0.5480 (10)	1.0205 (6)	0.000000
H11b	0.8705 (12)	0.5358 (10)	0.9904 (6)	0.000000
H11c	0.9546 (12)	0.4534 (10)	0.9897 (6)	0.000000
C12	0.86458 (12)	0.35268 (8)	0.81442 (6)	0.0186 (2)
H12a	0.8499 (12)	0.2888 (10)	0.8206 (6)	0.000000
H12b	0.7919 (12)	0.3829 (9)	0.8026 (6)	0.000000
H12c	0.9179 (12)	0.3589 (10)	0.7842 (6)	0.000000
C13	1.01693 (12)	0.34496 (9)	0.88757 (7)	0.0235 (3)
H13a	1.0043 (12)	0.2815 (10)	0.8878 (6)	0.000000
H13b	1.0744 (12)	0.3595 (10)	0.8592 (6)	0.000000
H13c	1.0462 (12)	0.3642 (10)	0.9247 (6)	0.000000
C14	0.78952 (9)	0.47270 (7)	0.63327 (4)	0.00998 (15)
C15	0.82592 (9)	0.42270 (8)	0.58481 (4)	0.01227 (16)
H15	0.8836 (12)	0.4444 (10)	0.5618 (6)	0.000000
C16	0.78510 (10)	0.33494 (8)	0.57256 (5)	0.01507 (19)
H16	0.8128 (12)	0.2976 (10)	0.5388 (6)	0.000000
C17	0.70729 (11)	0.29763 (8)	0.61045 (5)	0.01581 (18)
H17	0.6801 (11)	0.2367 (10)	0.6039 (6)	0.000000
C18	0.67000 (10)	0.34622 (8)	0.65958 (5)	0.01406 (18)
H18	0.6192 (12)	0.3160 (10)	0.6869 (6)	0.000000
C19	0.70909 (9)	0.43555 (7)	0.67262 (4)	0.01031 (15)
C20	0.60325 (9)	0.44849 (8)	0.76424 (5)	0.01193 (17)
H20a	0.6229 (12)	0.3866 (10)	0.7792 (6)	0.000000
H20b	0.5268 (10)	0.4402 (9)	0.7488 (7)	0.000000
C21	0.53629 (9)	0.45614 (8)	0.88800 (5)	0.01311 (18)
H21	0.4724 (11)	0.4263 (10)	0.8704 (6)	0.000000
C22	0.48061 (9)	0.60404 (8)	0.80768 (5)	0.01231 (17)
H22	0.4805 (12)	0.6529 (10)	0.8376 (6)	0.000000
C23	0.61392 (11)	0.38123 (9)	0.91002 (6)	0.0204 (2)
H23a	0.5759 (12)	0.3410 (10)	0.9388 (6)	0.000000
H23b	0.6378 (12)	0.3428 (10)	0.8778 (6)	0.000000
H23c	0.6770 (11)	0.4090 (10)	0.9298 (6)	0.000000
C24	0.49921 (11)	0.51660 (9)	0.93994 (5)	0.0185 (2)
H24a	0.4497 (12)	0.5635 (10)	0.9286 (6)	0.000000
H24b	0.4687 (12)	0.4794 (10)	0.9690 (6)	0.000000
H24c	0.5593 (12)	0.5461 (10)	0.9591 (6)	0.000000
C25	0.49935 (9)	0.64746 (8)	0.74666 (7)	0.01698 (18)
H25a	0.4425 (11)	0.6918 (9)	0.7375 (6)	0.000000
H25b	0.5700 (11)	0.6763 (9)	0.7413 (6)	0.000000
H25c	0.4961 (12)	0.6020 (10)	0.7172 (6)	0.000000
C26	0.36768 (10)	0.55817 (9)	0.80855 (6)	0.0171 (2)
H26a	0.3129 (12)	0.6050 (10)	0.7982 (6)	0.000000
H26b	0.3643 (12)	0.5087 (10)	0.7808 (6)	0.000000
H26c	0.3479 (12)	0.5374 (10)	0.8454 (6)	0.000000
C27	0.77592 (8)	0.64147 (7)	0.62070 (4)	0.01026 (16)
C28	0.74247 (11)	0.64021 (8)	0.56208 (5)	0.01440 (18)
H28	0.7563 (12)	0.5835 (10)	0.5378 (6)	0.000000
C29	0.69203 (11)	0.71654 (8)	0.53624 (5)	0.0178 (2)
H29	0.6722 (12)	0.7142 (10)	0.4980 (6)	0.000000
C30	0.67556 (11)	0.79426 (8)	0.57074 (5)	0.0168 (2)
H30	0.6443 (12)	0.8474 (10)	0.5552 (6)	0.000000
C31	0.70535 (10)	0.79577 (7)	0.63025 (5)	0.01299 (17)
H31	0.6925 (12)	0.8500 (9)	0.6531 (6)	0.000000
C32	0.75538 (9)	0.71943 (7)	0.65745 (4)	0.00976 (15)
C33	0.74807 (9)	0.78807 (6)	0.75562 (5)	0.01182 (15)
H33a	0.6711 (10)	0.8065 (9)	0.7486 (7)	0.000000
H33b	0.7900 (10)	0.8442 (9)	0.7526 (7)	0.000000
C34	0.62759 (9)	0.80863 (7)	0.86334 (5)	0.01205 (17)
H34	0.5705 (12)	0.7876 (10)	0.8375 (6)	0.000000
C35	0.86862 (9)	0.82265 (7)	0.86207 (5)	0.01288 (17)
H35	0.8529 (12)	0.8830 (10)	0.8478 (6)	0.000000
C36	0.63057 (10)	0.91388 (8)	0.85995 (5)	0.01597 (18)
H36a	0.6544 (12)	0.9338 (10)	0.8233 (6)	0.000000
H36b	0.5567 (12)	0.9378 (10)	0.8681 (6)	0.000000
H36c	0.6828 (12)	0.9408 (10)	0.8923 (6)	0.000000
C37	0.59279 (11)	0.77702 (9)	0.92533 (5)	0.0175 (2)
H37a	0.5197 (12)	0.8037 (10)	0.9330 (6)	0.000000
H37b	0.5874 (12)	0.7113 (10)	0.9283 (6)	0.000000
H37c	0.6426 (12)	0.7981 (10)	0.9529 (6)	0.000000
C38	0.97439 (10)	0.78989 (9)	0.83202 (6)	0.0168 (2)
H38a	1.0297 (12)	0.8332 (10)	0.8362 (6)	0.000000
H38b	1.0001 (12)	0.7363 (10)	0.8487 (6)	0.000000
H38c	0.9622 (12)	0.7786 (10)	0.7889 (6)	0.000000
C39	0.87992 (11)	0.82439 (9)	0.92961 (6)	0.0178 (2)
H39a	0.9476 (12)	0.8487 (10)	0.9422 (6)	0.000000
H39b	0.8237 (12)	0.8581 (10)	0.9478 (6)	0.000000
H39c	0.8745 (12)	0.7591 (10)	0.9474 (6)	0.000000

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.00867 (5)	0.00828 (5)	0.01119 (5)	−0.00038 (4)	0.00040 (4)	0.00007 (4)
Ha	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
Hb	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
In1	0.00852 (2)	0.00788 (2)	0.00862 (2)	0.000100 (19)	0.00017 (2)	−0.00012 (2)
P1	0.01020 (10)	0.00953 (10)	0.00842 (10)	0.00072 (8)	−0.00059 (8)	0.00063 (8)
P2	0.00868 (10)	0.01080 (10)	0.00882 (10)	−0.00174 (8)	0.00042 (8)	−0.00031 (8)
P3	0.01096 (10)	0.00781 (9)	0.00872 (9)	−0.00021 (9)	−0.00060 (9)	−0.00076 (8)
N1	0.0093 (3)	0.0139 (3)	0.0087 (3)	0.0010 (2)	−0.0003 (3)	0.0009 (3)
N2	0.0117 (4)	0.0123 (4)	0.0099 (3)	−0.0024 (3)	0.0017 (3)	−0.0025 (3)
N3	0.0145 (4)	0.0090 (3)	0.0079 (3)	0.0016 (3)	−0.0004 (3)	−0.0003 (3)
N4	0.0097 (3)	0.0080 (3)	0.0083 (3)	0.0007 (3)	−0.0009 (3)	0.0003 (3)
C1	0.0097 (3)	0.0090 (4)	0.0094 (4)	0.0003 (3)	0.0012 (3)	−0.0004 (3)
C2	0.0152 (4)	0.0123 (4)	0.0112 (4)	0.0005 (3)	0.0023 (3)	0.0001 (3)
H2	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C3	0.0156 (5)	0.0146 (4)	0.0139 (4)	−0.0006 (4)	0.0048 (4)	0.0009 (4)
H3	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C4	0.0116 (4)	0.0134 (4)	0.0169 (4)	−0.0009 (3)	0.0035 (3)	0.0001 (4)
H4	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C5	0.0103 (4)	0.0139 (4)	0.0131 (4)	0.0004 (3)	0.0001 (3)	−0.0001 (3)
H5	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C6	0.0101 (4)	0.0096 (4)	0.0100 (4)	0.0009 (3)	0.0012 (3)	−0.0006 (3)
C7	0.0104 (4)	0.0138 (4)	0.0099 (4)	0.0009 (3)	−0.0005 (3)	0.0008 (3)
H7a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H7b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C8	0.0154 (5)	0.0163 (5)	0.0109 (4)	−0.0013 (4)	−0.0024 (3)	−0.0005 (3)
H8	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C9	0.0150 (4)	0.0105 (4)	0.0160 (4)	0.0013 (3)	−0.0005 (3)	0.0026 (3)
H9	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C10	0.0169 (5)	0.0296 (6)	0.0215 (6)	0.0003 (5)	−0.0080 (4)	−0.0037 (5)
H10a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H10b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H10c	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C11	0.0341 (7)	0.0340 (7)	0.0116 (5)	−0.0099 (6)	0.0002 (5)	0.0009 (5)
H11a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H11b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H11c	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C12	0.0252 (6)	0.0106 (4)	0.0201 (5)	−0.0008 (4)	−0.0017 (4)	−0.0022 (4)
H12a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H12b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H12c	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C13	0.0198 (6)	0.0146 (5)	0.0361 (7)	0.0053 (4)	−0.0061 (5)	0.0049 (5)
H13a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H13b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H13c	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C14	0.0120 (4)	0.0087 (3)	0.0092 (4)	0.0015 (3)	−0.0012 (3)	−0.0011 (3)
C15	0.0147 (4)	0.0123 (4)	0.0097 (4)	0.0007 (3)	0.0005 (3)	−0.0012 (3)
H15	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C16	0.0182 (5)	0.0134 (4)	0.0136 (4)	0.0001 (4)	0.0001 (4)	−0.0056 (3)
H16	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C17	0.0180 (5)	0.0121 (4)	0.0173 (5)	−0.0023 (4)	−0.0007 (4)	−0.0051 (3)
H17	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C18	0.0138 (4)	0.0123 (4)	0.0160 (5)	−0.0029 (3)	0.0008 (4)	−0.0032 (3)
H18	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C19	0.0103 (4)	0.0105 (4)	0.0101 (4)	0.0000 (3)	−0.0009 (3)	−0.0020 (3)
C20	0.0113 (4)	0.0125 (4)	0.0120 (4)	−0.0026 (3)	0.0015 (3)	−0.0020 (3)
H20a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H20b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C21	0.0129 (4)	0.0157 (4)	0.0108 (4)	−0.0040 (3)	0.0009 (3)	0.0011 (3)
H21	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C22	0.0098 (4)	0.0155 (4)	0.0116 (4)	0.0005 (3)	0.0003 (3)	−0.0019 (3)
H22	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C23	0.0202 (5)	0.0221 (6)	0.0189 (5)	0.0003 (4)	0.0026 (4)	0.0077 (4)
H23a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H23b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H23c	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C24	0.0235 (6)	0.0215 (5)	0.0105 (4)	−0.0057 (4)	0.0030 (4)	−0.0012 (4)
H24a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H24b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H24c	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C25	0.0171 (4)	0.0188 (4)	0.0150 (5)	0.0027 (3)	−0.0009 (4)	0.0026 (5)
H25a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H25b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H25c	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C26	0.0104 (4)	0.0224 (5)	0.0185 (5)	−0.0012 (4)	−0.0010 (4)	−0.0032 (4)
H26a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H26b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H26c	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C27	0.0131 (4)	0.0090 (4)	0.0087 (4)	0.0014 (3)	−0.0004 (3)	0.0007 (3)
C28	0.0196 (5)	0.0136 (4)	0.0099 (4)	0.0038 (4)	−0.0029 (4)	−0.0012 (3)
H28	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C29	0.0249 (6)	0.0179 (5)	0.0107 (4)	0.0076 (4)	−0.0054 (4)	−0.0002 (4)
H29	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C30	0.0223 (5)	0.0162 (5)	0.0118 (4)	0.0076 (4)	−0.0025 (4)	0.0018 (4)
H30	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C31	0.0164 (4)	0.0117 (4)	0.0109 (4)	0.0038 (4)	−0.0006 (4)	0.0005 (3)
H31	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C32	0.0108 (4)	0.0094 (3)	0.0090 (4)	0.0006 (3)	−0.0004 (3)	0.0003 (3)
C33	0.0162 (4)	0.0087 (3)	0.0106 (4)	0.0015 (3)	−0.0004 (4)	−0.0005 (3)
H33a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H33b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C34	0.0139 (4)	0.0113 (4)	0.0109 (4)	0.0013 (3)	0.0003 (3)	−0.0012 (3)
H34	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C35	0.0143 (4)	0.0107 (4)	0.0136 (4)	−0.0024 (3)	−0.0004 (3)	−0.0015 (3)
H35	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C36	0.0203 (5)	0.0110 (4)	0.0166 (4)	0.0034 (4)	0.0009 (4)	−0.0010 (4)
H36a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H36b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H36c	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C37	0.0220 (5)	0.0173 (5)	0.0133 (5)	−0.0013 (4)	0.0039 (4)	−0.0003 (4)
H37a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H37b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H37c	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C38	0.0146 (5)	0.0179 (5)	0.0179 (5)	−0.0037 (4)	0.0013 (4)	−0.0029 (4)
H38a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H38b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H38c	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
C39	0.0191 (5)	0.0199 (5)	0.0143 (5)	−0.0027 (4)	−0.0026 (4)	−0.0042 (4)
H39a	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H39b	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000
H39c	0.000000	0.000000	0.000000	0.000000	0.000000	0.000000

Geometric parameters (Å, º)

Ni1—Ha	1.620 (14)	C14—C19	1.4298 (15)
Ni1—Hb	1.593 (14)	C15—H15	0.931 (14)
Ni1—In1	2.4790 (2)	C15—C16	1.3976 (16)
Ni1—P1	2.2831 (3)	C16—H16	0.995 (14)
Ni1—P2	2.2521 (3)	C16—C17	1.3885 (17)
Ni1—P3	2.2500 (3)	C17—H17	0.958 (14)
Ha—Hb	0.922 (18)	C17—C18	1.3910 (16)
In1—N1	2.1095 (8)	C18—H18	0.979 (14)
In1—N2	2.1213 (9)	C18—C19	1.4148 (15)
In1—N3	2.1127 (9)	C20—H20a	0.991 (14)
In1—N4	2.3656 (9)	C20—H20b	1.003 (13)
P1—C7	1.8634 (12)	C21—H21	0.977 (14)
P1—C8	1.8716 (11)	C21—C23	1.5272 (18)
P1—C9	1.8657 (11)	C21—C24	1.5333 (17)
P2—C20	1.8723 (11)	C22—H22	0.979 (14)
P2—C21	1.8596 (11)	C22—C25	1.5317 (18)
P2—C22	1.8795 (11)	C22—C26	1.5321 (16)
P3—C33	1.8900 (11)	C23—H23a	0.989 (14)
P3—C34	1.8662 (11)	C23—H23b	0.963 (14)
P3—C35	1.8547 (11)	C23—H23c	0.977 (14)
N1—C6	1.3680 (15)	C24—H24a	0.946 (14)
N1—C7	1.4454 (15)	C24—H24b	0.927 (14)
N2—C19	1.3675 (13)	C24—H24c	0.954 (14)
N2—C20	1.4479 (14)	C25—H25a	0.970 (14)
N3—C32	1.3711 (13)	C25—H25b	0.967 (13)
N3—C33	1.4428 (13)	C25—H25c	0.938 (14)
N4—C1	1.4663 (13)	C26—H26a	0.983 (14)
N4—C14	1.4597 (13)	C26—H26b	0.954 (14)
N4—C27	1.4646 (13)	C26—H26c	0.916 (14)
C1—C2	1.3864 (15)	C27—C28	1.3844 (14)
C1—C6	1.4286 (15)	C27—C32	1.4266 (14)
C2—H2	0.955 (14)	C28—H28	1.004 (14)
C2—C3	1.3995 (16)	C28—C29	1.3967 (16)
C3—H3	0.908 (14)	C29—H29	0.897 (14)
C3—C4	1.3923 (17)	C29—C30	1.3868 (17)
C4—H4	0.978 (14)	C30—H30	0.930 (14)
C4—C5	1.3899 (15)	C30—C31	1.3913 (16)
C5—H5	0.954 (14)	C31—H31	0.955 (14)
C5—C6	1.4117 (15)	C31—C32	1.4078 (14)
C7—H7a	0.951 (14)	C33—H33a	0.990 (13)
C7—H7b	0.995 (15)	C33—H33b	0.966 (12)
C8—H8	0.970 (15)	C34—H34	0.959 (14)
C8—C10	1.5350 (18)	C34—C36	1.5327 (16)
C8—C11	1.5315 (18)	C34—C37	1.5322 (16)
C9—H9	0.994 (14)	C35—H35	0.955 (14)
C9—C12	1.5320 (17)	C35—C38	1.5346 (17)
C9—C13	1.5277 (17)	C35—C39	1.5302 (17)
C10—H10a	1.007 (14)	C36—H36a	0.923 (14)
C10—H10b	0.967 (14)	C36—H36b	0.985 (14)
C10—H10c	1.007 (14)	C36—H36c	1.045 (14)
C11—H11a	0.932 (14)	C37—H37a	0.988 (15)
C11—H11b	0.939 (14)	C37—H37b	0.960 (14)
C11—H11c	0.997 (14)	C37—H37c	0.923 (15)
C12—H12a	0.957 (14)	C38—H38a	0.928 (15)
C12—H12b	1.025 (14)	C38—H38b	0.920 (14)
C12—H12c	0.948 (15)	C38—H38c	0.998 (14)
C13—H13a	0.936 (15)	C39—H39a	0.942 (15)
C13—H13b	0.974 (15)	C39—H39b	0.938 (14)
C13—H13c	0.953 (15)	C39—H39c	1.032 (15)
C14—C15	1.3862 (14)
Hb—Ni1—Ha	33.3 (6)	C15—C14—N4	121.33 (9)
In1—Ni1—Ha	162.5 (5)	C19—C14—N4	117.86 (8)
In1—Ni1—Hb	161.2 (5)	C19—C14—C15	120.79 (9)
P1—Ni1—Ha	91.2 (5)	H15—C15—C14	120.4 (9)
P1—Ni1—Hb	92.0 (5)	C16—C15—C14	121.36 (10)
P1—Ni1—In1	81.122 (8)	C16—C15—H15	117.9 (9)
P2—Ni1—Ha	88.7 (5)	H16—C16—C15	121.9 (8)
P2—Ni1—Hb	115.8 (5)	C17—C16—C15	118.63 (10)
P2—Ni1—In1	82.393 (8)	C17—C16—H16	119.5 (8)
P2—Ni1—P1	122.758 (11)	H17—C17—C16	120.3 (8)
P3—Ni1—Ha	112.8 (5)	C18—C17—C16	121.08 (10)
P3—Ni1—Hb	83.9 (5)	C18—C17—H17	118.6 (8)
P3—Ni1—In1	84.558 (8)	H18—C18—C17	118.8 (8)
P3—Ni1—P1	120.195 (12)	C19—C18—C17	121.43 (10)
P3—Ni1—P2	112.158 (12)	C19—C18—H18	119.7 (8)
Hb—Ha—Ni1	71.7 (13)	C14—C19—N2	118.78 (9)
Ha—Hb—Ni1	74.9 (13)	C18—C19—N2	124.50 (10)
N1—In1—Ni1	104.66 (3)	C18—C19—C14	116.71 (9)
N2—In1—Ni1	102.76 (2)	N2—C20—P2	108.24 (7)
N2—In1—N1	116.48 (4)	H20a—C20—P2	107.7 (8)
N3—In1—Ni1	103.32 (2)	H20a—C20—N2	115.6 (8)
N3—In1—N1	111.74 (3)	H20b—C20—P2	108.7 (8)
N3—In1—N2	115.78 (4)	H20b—C20—N2	112.6 (9)
N4—In1—Ni1	178.62 (2)	H20b—C20—H20a	103.6 (11)
N4—In1—N1	76.60 (4)	H21—C21—P2	107.0 (8)
N4—In1—N2	76.09 (3)	C23—C21—P2	112.34 (8)
N4—In1—N3	76.63 (3)	C23—C21—H21	108.1 (9)
C7—P1—Ni1	117.47 (4)	C24—C21—P2	110.02 (8)
C8—P1—Ni1	110.54 (4)	C24—C21—H21	109.2 (8)
C8—P1—C7	103.31 (5)	C24—C21—C23	110.09 (10)
C9—P1—Ni1	116.56 (4)	H22—C22—P2	104.3 (8)
C9—P1—C7	102.11 (5)	C25—C22—P2	110.95 (7)
C9—P1—C8	105.35 (5)	C25—C22—H22	108.7 (8)
C20—P2—Ni1	118.02 (4)	C26—C22—P2	115.81 (8)
C21—P2—Ni1	114.45 (4)	C26—C22—H22	107.8 (9)
C21—P2—C20	102.55 (5)	C26—C22—C25	109.00 (9)
C22—P2—Ni1	117.38 (4)	H23a—C23—C21	110.1 (8)
C22—P2—C20	100.49 (5)	H23b—C23—C21	110.9 (9)
C22—P2—C21	101.39 (5)	H23b—C23—H23a	107.1 (12)
C33—P3—Ni1	118.86 (3)	H23c—C23—C21	110.0 (9)
C34—P3—Ni1	112.80 (4)	H23c—C23—H23a	108.4 (12)
C34—P3—C33	99.02 (5)	H23c—C23—H23b	110.2 (12)
C35—P3—Ni1	118.80 (4)	H24a—C24—C21	113.3 (9)
C35—P3—C33	99.65 (5)	H24b—C24—C21	108.9 (9)
C35—P3—C34	104.94 (5)	H24b—C24—H24a	110.7 (13)
C6—N1—In1	113.05 (7)	H24c—C24—C21	112.1 (9)
C7—N1—In1	115.68 (7)	H24c—C24—H24a	106.9 (12)
C7—N1—C6	119.35 (8)	H24c—C24—H24b	104.5 (12)
C19—N2—In1	113.06 (7)	H25a—C25—C22	111.1 (8)
C20—N2—In1	118.07 (7)	H25b—C25—C22	115.0 (8)
C20—N2—C19	120.53 (9)	H25b—C25—H25a	109.0 (11)
C32—N3—In1	113.26 (7)	H25c—C25—C22	109.9 (9)
C33—N3—In1	118.74 (6)	H25c—C25—H25a	106.7 (12)
C33—N3—C32	119.49 (9)	H25c—C25—H25b	104.8 (12)
C1—N4—In1	103.25 (6)	H26a—C26—C22	108.0 (8)
C14—N4—In1	103.48 (6)	H26b—C26—C22	111.0 (9)
C14—N4—C1	115.79 (8)	H26b—C26—H26a	109.7 (12)
C27—N4—In1	102.76 (6)	H26c—C26—C22	113.1 (9)
C27—N4—C1	113.41 (8)	H26c—C26—H26a	105.4 (12)
C27—N4—C14	115.70 (8)	H26c—C26—H26b	109.5 (12)
C2—C1—N4	121.42 (9)	C28—C27—N4	121.25 (9)
C6—C1—N4	117.90 (9)	C32—C27—N4	117.83 (8)
C6—C1—C2	120.61 (9)	C32—C27—C28	120.92 (9)
H2—C2—C1	120.6 (9)	H28—C28—C27	118.8 (8)
C3—C2—C1	121.34 (10)	C29—C28—C27	121.22 (10)
C3—C2—H2	118.0 (9)	C29—C28—H28	119.9 (8)
H3—C3—C2	123.4 (9)	H29—C29—C28	119.4 (9)
C4—C3—C2	118.71 (10)	C30—C29—C28	118.50 (10)
C4—C3—H3	117.9 (9)	C30—C29—H29	122.1 (9)
H4—C4—C3	117.6 (8)	H30—C30—C29	121.6 (9)
C5—C4—C3	120.75 (10)	C31—C30—C29	121.11 (10)
C5—C4—H4	121.7 (8)	C31—C30—H30	117.3 (9)
H5—C5—C4	120.7 (9)	H31—C31—C30	119.4 (8)
C6—C5—C4	121.62 (10)	C32—C31—C30	121.44 (10)
C6—C5—H5	117.6 (9)	C32—C31—H31	119.1 (8)
C1—C6—N1	119.04 (10)	C27—C32—N3	119.25 (9)
C5—C6—N1	123.98 (10)	C31—C32—N3	124.04 (9)
C5—C6—C1	116.97 (10)	C31—C32—C27	116.71 (9)
N1—C7—P1	108.62 (8)	N3—C33—P3	111.55 (7)
H7a—C7—P1	108.3 (8)	H33a—C33—P3	105.5 (9)
H7a—C7—N1	114.8 (8)	H33a—C33—N3	112.8 (9)
H7b—C7—P1	109.9 (8)	H33b—C33—P3	107.2 (9)
H7b—C7—N1	110.9 (8)	H33b—C33—N3	114.0 (8)
H7b—C7—H7a	104.1 (12)	H33b—C33—H33a	105.3 (11)
H8—C8—P1	101.8 (9)	H34—C34—P3	104.6 (9)
C10—C8—P1	117.04 (9)	C36—C34—P3	114.77 (8)
C10—C8—H8	106.8 (9)	C36—C34—H34	107.8 (9)
C11—C8—P1	110.40 (9)	C37—C34—P3	113.40 (8)
C11—C8—H8	108.6 (9)	C37—C34—H34	104.9 (9)
C11—C8—C10	111.38 (11)	C37—C34—C36	110.59 (9)
H9—C9—P1	104.6 (8)	H35—C35—P3	105.2 (9)
C12—C9—P1	109.97 (8)	C38—C35—P3	108.61 (8)
C12—C9—H9	109.6 (8)	C38—C35—H35	107.8 (9)
C13—C9—P1	116.61 (9)	C39—C35—P3	113.41 (8)
C13—C9—H9	106.9 (8)	C39—C35—H35	109.8 (9)
C13—C9—C12	108.90 (11)	C39—C35—C38	111.66 (10)
H10a—C10—C8	115.6 (8)	H36a—C36—C34	111.5 (9)
H10b—C10—C8	112.3 (8)	H36b—C36—C34	108.8 (8)
H10b—C10—H10a	105.3 (12)	H36b—C36—H36a	110.2 (12)
H10c—C10—C8	107.7 (8)	H36c—C36—C34	110.7 (8)
H10c—C10—H10a	108.0 (12)	H36c—C36—H36a	108.4 (12)
H10c—C10—H10b	107.7 (12)	H36c—C36—H36b	107.3 (11)
H11a—C11—C8	108.8 (9)	H37a—C37—C34	107.0 (9)
H11b—C11—C8	110.9 (9)	H37b—C37—C34	112.4 (9)
H11b—C11—H11a	106.5 (13)	H37b—C37—H37a	108.5 (12)
H11c—C11—C8	112.2 (8)	H37c—C37—C34	109.4 (9)
H11c—C11—H11a	109.0 (12)	H37c—C37—H37a	110.3 (12)
H11c—C11—H11b	109.2 (12)	H37c—C37—H37b	109.3 (13)
H12a—C12—C9	109.4 (9)	H38a—C38—C35	110.9 (9)
H12b—C12—C9	111.5 (8)	H38b—C38—C35	111.6 (9)
H12b—C12—H12a	107.0 (12)	H38b—C38—H38a	106.5 (13)
H12c—C12—C9	108.3 (9)	H38c—C38—C35	110.9 (8)
H12c—C12—H12a	109.1 (12)	H38c—C38—H38a	108.6 (12)
H12c—C12—H12b	111.5 (11)	H38c—C38—H38b	108.1 (12)
H13a—C13—C9	109.1 (9)	H39a—C39—C35	112.7 (9)
H13b—C13—C9	110.7 (8)	H39b—C39—C35	112.2 (9)
H13b—C13—H13a	109.7 (12)	H39b—C39—H39a	108.3 (12)
H13c—C13—C9	112.9 (9)	H39c—C39—C35	111.5 (8)
H13c—C13—H13a	110.2 (12)	H39c—C39—H39a	106.5 (12)
H13c—C13—H13b	104.2 (12)	H39c—C39—H39b	105.3 (12)
In1—N1—C6—C1	−26.77 (8)	N2—C19—C18—C17	−179.43 (11)
In1—N1—C6—C5	152.23 (7)	N3—C32—C27—N4	−4.06 (12)
In1—N1—C7—P1	29.39 (5)	N3—C32—C27—C28	176.42 (10)
In1—N2—C19—C14	−26.58 (8)	N3—C32—C31—C30	−178.51 (12)
In1—N2—C19—C18	152.09 (7)	N4—C1—C2—C3	177.45 (10)
In1—N2—C20—P2	23.17 (6)	N4—C1—C6—C5	−176.91 (9)
In1—N3—C32—C27	−22.34 (8)	N4—C14—C15—C16	178.43 (10)
In1—N3—C32—C31	157.41 (8)	N4—C14—C19—C18	−177.81 (9)
In1—N3—C33—P3	14.25 (6)	N4—C27—C28—C29	−176.60 (11)
In1—N4—C1—C2	−157.28 (6)	N4—C27—C32—C31	176.17 (10)
In1—N4—C1—C6	19.53 (7)	C1—C2—C3—C4	−1.10 (13)
In1—N4—C14—C15	−157.05 (6)	C1—C6—C5—C4	−0.20 (12)
In1—N4—C14—C19	21.06 (7)	C2—C3—C4—C5	0.82 (13)
In1—N4—C27—C28	−156.60 (7)	C3—C4—C5—C6	−0.18 (13)
In1—N4—C27—C32	23.89 (7)	C14—C15—C16—C17	−0.64 (13)
P1—C7—N1—C6	169.64 (7)	C14—C19—C18—C17	−0.73 (12)
P2—C20—N2—C19	169.26 (7)	C15—C16—C17—C18	0.22 (14)
P3—C33—N3—C32	160.10 (7)	C16—C17—C18—C19	0.48 (15)
N1—C6—C1—N4	2.16 (11)	C27—C28—C29—C30	−0.21 (15)
N1—C6—C1—C2	179.00 (10)	C27—C32—C31—C30	1.25 (13)
N1—C6—C5—C4	−179.22 (11)	C28—C29—C30—C31	−1.91 (16)
N2—C19—C14—N4	0.97 (11)	C29—C30—C31—C32	1.36 (16)
N2—C19—C14—C15	179.08 (10)

(GOJNIF_IAM_NoMoRe)

Crystal data

C39H62InN4NiP3	Dx = 1.415 Mg m^−3
Mr = 853.39	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 9537 reflections
a = 12.2127 (4) Å	θ = 2.3–36.4°
b = 14.5402 (5) Å	µ = 1.20 mm^−1
c = 22.5601 (8) Å	T = 100 K
V = 4006.1 (2) Å^3	Block, gold
Z = 4	0.14 × 0.08 × 0.06 mm
F(000) = 1784.150

Data collection

Bruker Photon-II CMOS diffractometer	18741 reflections with I ≥ 2u(I)
φ and ω scans	Rint = 0.036
Absorption correction: multi-scan SADABS. R.Blessing, 1995	θmax = 36.4°, θmin = 2.3°
Tmin = 0.701, Tmax = 0.747	h = −20→20
237431 measured reflections	k = −24→24
19473 independent reflections	l = −37→37

Refinement

Refinement on F^2	0 constraints
Least-squares matrix: full	Only H-atom coordinates refined
R[F^2 > 2σ(F^2)] = 0.018	w = 1/[σ^2(Fo^2) + (0.0167P)^2 + 1.352P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.042	(Δ/σ)max = 0.001
S = 1.05	Δρmax = 0.43 e Å^−3
19473 reflections	Δρmin = −0.51 e Å^−3
619 parameters	Absolute structure: Flack, H. D. (1983). Acta Cryst. A39, 876-881.
0 restraints	Absolute structure parameter: 0.003 (5)

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

	x	y	z	Uiso*/Ueq
Ni1	0.755800 (10)	0.598649 (8)	0.856160 (6)	0.00937 (2)
H1A	0.7243 (18)	0.5783 (15)	0.9261 (9)	0.036333
H1B	0.756 (2)	0.6348 (14)	0.9218 (9)	0.035000
In1	0.798245 (5)	0.580830 (4)	0.749321 (3)	0.008364 (12)
P1	0.91844 (2)	0.522268 (17)	0.864329 (11)	0.00941 (4)
P2	0.59906 (2)	0.528573 (18)	0.829180 (11)	0.00948 (4)
P3	0.75362 (2)	0.750099 (17)	0.835687 (11)	0.00922 (4)
N1	0.96165 (6)	0.53377 (5)	0.74728 (4)	0.01070 (12)
N2	0.67671 (7)	0.48677 (6)	0.72033 (4)	0.01115 (14)
N3	0.784