# Encounter Complex of Adenine with Carboplatin and Oxaliplatin Anticancer Drugs Elucidated by IRMPD Spectroscopy and Theoretical Study

Barbara Chiavarino, Lucretia Rotari, Maria Elisa Crestoni, Davide Corinti, Debora Scuderi, Jean-Yves Salpin

► To cite this version:

Barbara Chiavarino, Lucretia Rotari, Maria Elisa Crestoni, Davide Corinti, Debora Scuderi, et al. Encounter Complex of Adenine with Carboplatin and Oxaliplatin Anticancer Drugs Elucidated by IRMPD Spectroscopy and Theoretical Study. Inorganic Chemistry, 2025, 64 (10), pp.4873-4883. 10.1021/acs.inorgchem.4c04731 . hal-05006167

HAL Id: hal-05006167

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Submitted on 26 Mar 2025

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Encounter complex of adenine with carboplatin and oxaliplatin
anticancer drugs elucidated by IRMPD spectroscopy and
theoretical study

Barbara Chiavarino¹*, Lucretia Rotari¹, Maria Elisa Crestoni¹, Davide Corinti¹, Debora Scuderi² and Jean-Yves Salpin³*

1) Dipartimento di Chimica e Tecnologie del Farmaco, Università di Roma “La Sapienza”, P.le A. Moro 5, I-00185 Roma, ITALY

2) Université Paris-Saclay, CNRS, Institut de Chimie Physique, 91405, Orsay, France.

3) Université Paris-Saclay, Univ Evry, CY Cergy Paris Université, CNRS, LAMBE, 91025, Evry-Courcironnes, France

**Corresponding authors:**

**Prof Barbara Chiavarino**
e-mail: [barbara.chiavarino@uniroma1.it](mailto:barbara.chiavarino@uniroma1.it)

**Dr Jean-Yves Salpin**
e-mail: [jeanyves.salpin@univ-evry.fr](mailto:jeanyves.salpin@univ-evry.fr)

**ORCID Numbers**

Barbara Chiavarino: https://orcid.org/0000-0002-1585-7061

Lucretia Rotari: https://orcid.org/0000-0001-5086-7487

Davide Corinti: https://orcid.org/0000-0001-8064-3492

Maria Elisa Crestoni: https://orcid.org/0000-0002-0991-5034

Debora Scuderi: https://orcid.org/0000-0003-3931-8481

Jean-Yves Salpin: https://orcid.org/0000-0003-0979-1251
Abstract

Ionic complexes containing the nucleobase adenine and either carboplatin (CarboPt) or oxaliplatin (OxaliPt), *the second- and third-generation anticancer platinum-based drugs*, respectively, were generated in solution and subsequently studied in the gas phase by combining tandem mass spectrometry, infrared multiple photon dissociation (IRMPD) spectroscopy and density functional theory (DFT) calculations. The protonated complexes of general formula [Pt drug+H+adenine]⁺, *generated in the gas phase by electrospray ionization and mass isolated in the cell of a mass spectrometer*, were first analyzed by collision induced dissociation (CID). Their CID mass spectra show only one fragment corresponding to the loss of neutral adenine. The structure of these complexes was elucidated by comparing their IRMPD spectra recorded in the fingerprint and H-X stretching ranges, with DFT-calculated IR spectra. Unexpectedly, the IRMPD spectra of both complexes are not consistent with the calculated vibrational spectra of structures characterized by direct platinum-adenine coordination. All spectroscopic evidences suggest that each sampled [Pt drug+H+adenine]⁺ ion population comprises multiple proton-bound complexes stabilized by hydrogen bonds between the drug carboxylate groups and protonated adenine. Interestingly, while *gas-phase B3LYP/6-311G**-calculations* support an external binding scheme in protonated adenine-oxaliplatin complexes, conversely in the case of carboplatin a direct monodentate interaction of Pt with either N1, N3 or N7 positions of adenine turns out to be energetically favored. This study adds further evidence on the intrinsic lower affinity of platinum for adenine relative to guanine.
# 1. Introduction.

Carboplatin (cis-diammine-[1,1-cyclobutanedicarboxylato]platinum(II)), (CarboPt) and oxaliplatin [(1R,2R-diamminocyclohexane)oxalatoplatinum(II)] (OxaliPt) are the only second- and third-generation platinum compounds used worldwide in cancer therapy. They have been designed in the early 1970s, following the significant therapeutic success of cisplatin (cis-diaminedichloroplatinum(II)) in the treatment of many cancers to reduce the serious side effects and acquired tumor cell resistance of the first-generation platinum drug.¹ Both drugs share the same final mechanism of action as cisplatin, exerting their cytotoxic activity through the coordination, in two consecutive steps, to the N7 atoms of two adjacent purines of the same DNA strand.² The formation of intrastrand cross-links, predominantly 1,2-d(GpG) or 1,2-d(ApG) which together represent 80-90% of bound Pt³ causes a strong distortion of the DNA helix, inhibits its replication, and finally leads to cell death by apoptosis.⁴ Like cisplatin, they have a square planar geometry around the platinum atom (Scheme 1), wherein the two chlorido ligands of cisplatin *have been were* replaced by a bulkier chelating ligand, the cyclobutane-dicarboxyl group in carboplatin, and the oxalato ligand in oxaliplatin.

<figure><img src="image_1.png" /><figcaption>Scheme 1</figcaption></figure>

This ligand substitution was designed by the researchers to slow down the first step of cisplatin activation, namely the nucleophilic substitution of chloride with a water molecule that yields the reactive intermediate, cis-[Pt(NH₃)₂(H₂O)Cl]⁺. This monoaqua complex forms only in the
cytoplasm, where it is favoured by a lower concentration of chloride anions. Further ligand exchange of water/purine leads to the formation of the first bond between platinum drug and DNA, but also to a variety of biological targets, ultimately responsible for toxic side effects and resistance.

Consequently, the presence of a bulkier and more strongly bound ligand than chloride is expected to modify the initial interactions between DNA and second- and third-generation platinum drugs. From a pharmacological point of view, carboplatin is particularly effective against testicular and ovarian tumors, showing the same spectrum of activity of cisplatin, but with lower neurotoxicity and nephrotoxicity.⁵ However, carboplatin shows the same drug resistance as cisplatin. In contrast, oxaliplatin has demonstrated *in vitro* and *in vivo* efficacy against many cisplatin- and carboplatin-resistant tumor cell lines, and is very effective in the treatment of colorectal cancer.⁶ The different spectrum of activity and the lower drug resistance of OxaliPt are attributed to the presence of the ligand 1,2-diaminocyclohexane (DACH) which allows the formation of OxaliPt-DNA adducts more cytotoxic and efficient in blocking DNA replication relative to cisplatin.⁷

Despite numerous studies on the antineoplastic activity of CarboPt and OxaliPt, the first phase of activation of these drugs is still unclear and the details of how they exert their cytotoxic effects are not completely understood. In our previous studies on the interactions occurring between cisplatin and nucleobases⁸ or deoxynucleotides⁹, the complexes containing adenine have offered us some unexpected results. The combination of these two considerations prompted us to characterize the structure of the naked ionic complexes between oxaliplatin and carboplatin and their primary targets, namely the guanine and adenine residues. After a first study describing their reactivity towards guanine¹⁰, the present work reports the detailed structural description of the complexes generated in presence of adenine. To elucidate the binding motif inside the complexes of interest, we combined the results obtained from tandem
mass spectrometry experiments and Infrared Multiple Photon Dissociation (IRMPD) action spectroscopy, with density functional theory calculations (DFT). IRMPD is recognized to be an effective technique for the structural characterization of biomolecular ions,¹¹ notably arising from the interaction of DNA building blocks with metal ions.¹² Our results again point to a net difference in the interaction process of the two nucleobases towards the two platinum drugs.

## 2. Experimental

### 2.1 Materials

All reagents and solvents used in this work: 2'-deoxyadenosine-5'-monophosphate (5'-dAMP), Oxaliplatin, Carboplatin, methanol and water were research grade products from commercial sources (Merck s.r.l. Milan, Italy) and were consumed as received. Stock water solutions of 5'-dAMP and the two Pt-based drugs were prepared at a 10⁻³ M concentration. To overcome the poor solubility of adenine in any solvent, 5'-dAMP was utilized as source of nucleobase to obtain the complexes of interest. In water solution, hydrolysis promotes the glycosidic bond cleavage of 5'-dAMP yielding adenine as has been reported for adenosine. ¹³ Hence, the stock solutions of 5'-dAMP and the selected Pt-drug were mixed together in the molar ratio of (1:1) in a water:methanol solution (final concentration of 10⁻⁵M) and then allowed to react for 24 h at room temperature.

### 2.2 CID experiments

The CID experiments were carried out using a linear ion trap mass spectrometer (LTQ XL from Thermo Scientific) coupled with an electrospray ionization (ESI) source. The solutions were infused to the ESI source using a syringe pump at a flow rate of 10 µL min⁻¹. Parameters for CID experiments were set as follows: temperature: 250°C, spray voltage: 5000 V, sheath gas flow rate: 10 (arbitrary units), aux gas flow rate: 2 (arbitrary units) and tube lens voltage: 50 V.

### 2.3 IRMPD experiments
Two spectral ranges were explored by the IRMPD experiments. The fingerprint range (800–2000 cm⁻¹) was investigated with the beamline of the free electron laser (FEL) of the Centre Laser Infrarouge d'Orsay (CLIO).¹⁴ Sample solutions were directly infused in a hybrid FT-ICR tandem mass spectrometer (APEX-Qe Bruker), equipped with a 7.0 T actively shielded magnet and a quadrupole-hexapole interface for mass-filtering and ion accumulation and coupled to the beamline of the CLIO FEL. Details of this experimental setup can be found in previous publication.¹⁵ Positively charged ions generated by ESI were mass-selected in the quadrupole, accumulated and collisionally-cooled with argon buffer gas for 300 ms in the hexapole, and finally transferred into the ICR cell prior to irradiation with the IR FEL light at a repetition rate of 25 Hz for 180 to 500 ms. Each macropulse has a typical energy of 40 mJ. For the present study, the electron energy of the FEL was adjusted at 44.4 MeV. Saturation effects of the most intense absorptions were avoided by recording IRMPD spectra with the use of one or two attenuators to reduce saturation effects.

The XH (X = C, N, O) stretching range (2900–3700 cm⁻¹) was probed by recording IRMPD spectra with an optical parametric oscillator/amplifier (OPO/OPA, LaserVision) system coupled to a Paul ion trap mass spectrometer (Esquire 6000+, Bruker Daltonics), as already reported.¹⁶ The OPO/OPA system is pumped by the 1064 nm fundamental of a non-seeded Nd:YAG laser (Continuum Surelite II) operating at 9 Hz repetition rates, and produces an output energy of ca. 19 mJ/pulse with 3–4 cm⁻¹ bandwidth, in the spectral range of investigation. In the Paul trap, mass-selected ions were accumulated for 5–50 ms and then irradiated with the IR light for 0.5 to 4 s.

In a typical IRMPD experiment, the absorption of multiple resonant IR photons leads to an increase in the internal energy of the mass-selected ion, causing its unimolecular dissociation and the appearance of product ions in the mass spectrum. The IRMPD spectrum is obtained by plotting the photofragmentation yield R (R = -ln[I<sub>precursor</sub>/(I<sub>precursor</sub> + ΣI<sub>product</sub>)], where I<sub>precursor</sub>
and *I*<sub>product</sub> are the integrated intensities of the mass peaks of the precursor and of the product ions, respectively) as a function of the wavenumber of the IR radiation.<sup>14b, 17</sup>

## 2.4 Theoretical study

To optimize the structures of the various complexes presently studied, we used the Gaussian-16 set of programs,<sup>18</sup> and performed density functional theory (DFT) calculations by using the hybrid B3LYP functional.<sup>19</sup> This particular functional has been shown to be very efficient to compute both position and relative intensities of IR band,<sup>20</sup> and is notably suitable for both the structural and IR characterization of Pt complexes, provided the use of appropriate scaling factors.<sup>21</sup> We carried out geometry optimization without any symmetry constraint by describing C, H, N, O atoms with the 6-311G** basis set. To describe the metallic center, we used the Los Alamos effective core potential (ECP) in combination with the LACV3P** basis set.<sup>22</sup> For the sake of simplicity, this combined basis set will be referred to as 6-311G** in the text. Harmonic vibrational frequencies were also computed at this level to estimate the zero-point vibrational energy (ZPE) corrections, and to characterize the stationary points as local minima or saddle points. The successful combination B3LYP/Los Alamos ECP+basis sets for the investigation of electronic properties, vibrational properties and reaction pathways of platinum-containing compounds, including cisplatin, carboplatin and oxaliplatin, is well documented by different groups,<sup>23</sup> as well as by ourselves.<sup>8-10, 24</sup> Presently, we have calculated the infrared absorption spectra of the various structures within the harmonic approximation, by using a scaling factor of 0.974 in the fingerprint region and 0.957 in the X-H stretch region, in agreement with previous studies.<sup>8-10</sup> So far, we systematically obtained for the three platinum drugs, an overall good agreement between the computed experimental IRMPD spectra. For comparison purpose with the experimental spectra, the calculated spectra have been convoluted with a Lorentzian profile of 5 cm<sup>-1</sup> FWHM (full width at half maximum) in the 2900-3700 cm<sup>-1</sup> frequency range,
while a FWHM of 15 cm⁻¹ was used for the 800–2000 cm⁻¹ range. Throughout this paper total energies are expressed in Hartrees and relative energies in kJ mol⁻¹.

## 3. Results and Discussion

### 3.1 Collision-induced dissociation experiments

When analyzing the solution containing both 5'-dAMP and OxaliPt by ESI-MS, a cluster of major peaks at *m/z* 532/534 appears in the mass spectrum whose isotopic pattern conforms to the theoretical one for the [OxaliPt+H+A]⁺ complex, as reported in Figure S1. The accurate ion mass spectrum recorded with the hybrid FT-ICR tandem mass spectrometer (Figure S1b) reveals the exact mass of the monoisotopic peak of [OxaliPt+H+A]⁺ at *m/z* 532.12070, confirming the expected elemental composition, [C₁₃H₂₀N₇O₄Pt]⁺ (experimental error of 1.7 ppm). Similarly, the ESI mass spectrum of the 5'-dAMP and CarboPt solution presents a cluster of major peaks at *m/z* 506/508, perfectly consistent with the formation of a [CarboPt+H+A]⁺ complex (its high resolution mass spectrum reported in Figure S2b shows the monoisotopic peak at *m/z* 506.10503 in perfect agreement with the simulated elemental composition for [C₁₁H₁₈N₇O₄Pt]⁺). These complexes might be considered as the counterparts of those containing guanine (G), previously observed when 5'-dGMP (2'-deoxyguanosine-5'-monophosphate) was used instead of 5'-dAMP.¹⁰ However, both [OxaliPt+H+A]⁺ and [CarboPt+H+A]⁺ complexes have shown a different dissociation behavior by CID assay in comparison to what observed with their guanine analogues. Figures S3a and S4a display the CID spectra recorded for both complexes in a linear ion trap mass spectrometer at 10 eV collision energy (laboratory frame). These CID spectra show only one product ion, namely the protonated platinum-based drug, centered at *m/z* 397 [OxaliPt+H]⁺ and *m/z* 371 [CarboPt+H]⁺, respectively, by loss of neutral adenine. The release of the neutral nucleobase, i.e. guanine, was also observed in the CID experiments of [OxaliPt+H+G]⁺ and [CarboPt+H+G]⁺ complexes, although to a much lesser extent.¹⁰ In fact, the fragmentation paths of guanine complexes
mainly involved the platinum-drug moiety, in particular through the elimination of CO₂ in
[OxaliPt+H+G]⁺ and of NH₃ in [CarboPt+H+G]⁺, as depicted in Figure S3b and S4b that report
the CID spectra of the corresponding guanine adducts recorded at 12eV collision energy
(laboratory frame). Such a substantial difference in the fragmentation pattern may suggest a
different binding mode of the two platinum-based drugs with either adenine or guanine. The
analogous cisplatin complexes, i.e. cis-[Pt(NH₃)₂Cl+A]⁺ and cis-[Pt(NH₃)₂Cl+G]⁺, where both
nucleobases were found to bind directly to the platinum atom, showed comparable
fragmentation schemes, although the presence of protonated adenine (m/z 136) has indicated a
<u>superior greater</u> tendency of Pt-A bond to break than the Pt-G bond.⁸ª Herein, the presence of
bulkier ligands may result in a further decrease of the affinity for platinum of the adenine
ligand, that could explain the <u>peculiar different</u> CID fragmentation of [OxaliPt+H+A]⁺ and
[CarboPt+H+A]⁺.

To verify which hypothesis (either a different coordination scheme or a lower affinity for
adenine by the two platinum-based drugs) better explains the CID results, IRMPD experiments
were carried out on [OxaliPt+H+A]⁺ and [CarboPt+H+A]⁺ as isolated complexes.

**3.2 IRMPD spectroscopy of [OxaliPt+H+A]⁺ complex**

To characterize the structure of the adducts [OxaliPt+H+A]⁺ and [CarboPt+H+A]⁺, a
comparison between experimental IRMPD spectra and calculated IR spectra of the optimized
geometries of potential candidates, is needed.

Based on previous IRMPD results,⁸ª,⁹b where we found that sampled cisplatin-adenine
complexes are mainly formed by two isomers, with platinum binding adenine at N3 in the
major species and at N1 in the second one, we first focused the theoretical survey on structures
where the metal binds directly adenine at either the N3 or N1 positions, and the protonation
occurs on one of the oxygen atoms. Furthermore, isomers characterized by a direct platinum-
adenine bond at the N7 or NH₂ position were also considered. Figure 1 displays representatives
optimized geometries of [OxaliPt+H+A]⁺ obtained following the aforementioned criteria.

<figure><img src="image_2.png" /><figcaption>**Figure 1.** Representative structures computed for the [OxaliPt+H+A]⁺ complex in which platinum binds directly adenine. Bond lengths are in Å; relative free energies in kJ mol⁻¹ are reported with respect to **Oxal_N3-1**.</figcaption></figure>

The labels used henceforth to describe the different geometries consists of three parts: i) the
name of the Pt drug (Oxal/Carbo); ii) the platinum binding site of adenine; and iii) an additional
number to distinguish different forms or conformations of a particular isomer. Other optimized
geometries are reported in the Supporting Information (Figure S5).

In all the structures considered, platinum maintains a square planar coordination scheme, as
already reported for [OxaliPt+H+G]⁺. Different platination sites allow the formation of distinct
arrangements between adenine and oxaliplatin. In particular, platination at either N3 or N1
positions favors H-bonding between the adenine hydrogen donors N9-H or NH₂, respectively,
and the oxalate acceptor. Platination at the N3 position of adenine yields the most stable isomer,
**Oxal_N3-1**. This structure is characterized by the presence of three hydrogen bonds. The first
one is established between the two COO groups of the protonated oxalate moiety. The oxalate
ligand is also H bonded to an amino group of the DACH cycle, and with the N9-H bond of
adenine. These three weak interactions lead to a stiffening of the structure. Among conformers
characterized by metal coordination at N7, **Oxal_N7-1** and **Oxal_N7-2** lie only 1.8 and 4.4 kJ
mol⁻¹ higher in relative free energy, respectively, and both present the adenine amino group
donor H-bonded with the DACH amino group acceptor. The lowest energy N1-platinated
structure, **Oxal_N1-1**, is located at 8.2 kJ mol⁻¹ relative to the global minimum, while binding
of the metal to the adenine amino group, **Oxal_NH₂** (52.1 kJ mol⁻¹), is energetically less
favorable.

The IRMPD spectra of mass-selected [OxaliPt+H+A]⁺ ions (m/z 532/534) were recorded by
using two different experimental platforms in both the mid-IR (950–1900 cm⁻¹) and XH
(C,N,O) stretching (2900–3600 cm⁻¹) ranges.

As observed by CID assay, the formation of an ion at m/z 397 by release of neutral adenine, is
the exclusive photofragmentation channel in both the explored regions, in contrast with the low
propensity of [OxaliPt+H+G]⁺ to lose the neutral nucleobase. Experimental IRMPD spectra of
[OxaliPt+H+A]⁺ are plotted in Figure 2a/a' together with the IR spectra calculated for species
representative of the different binding schemes (Figure 2b/b'-e/e').
<figure><img src="image_3.png" /><figcaption>**Figure 2.** Experimental IRMPD spectrum of the [OxaliPt+H+A]⁺ complex (lower panel) in both **a**) fingerprint range (irradiation time of 300 ms, no attenuation in the green trace, or with the use of one or two attenuators, in the red and blue trace respectively) and **a'**) X-H range with an irradiation time of 1 s, compared with the computed IR spectra (**b**)-**e**) and **b'**)-**e'**) are reported for structures representative of different binding schemes.</figcaption></figure>

In the fingerprint range, the experimental spectrum is characterized by two prominent, broad signals (~ 180 cm⁻¹ fwhm). The major one spans from 1600 to 1790 cm⁻¹, with a shoulder at approximately 1640 cm⁻¹ and a maximum centered at 1720 cm⁻¹. The second one appears at 1338/1556 cm⁻¹, with the maximum centered at 1388 cm⁻¹ and a shoulder at 1441 cm⁻¹. Both signals presumably result from the combination of several absorptions. Some small features at
around 1140, 1172, 1252 and 1297 cm⁻¹ are also detected. Inspection of Figure 2 points out that none of the computed structures match the experimental spectrum in the fingerprint range. In fact, while the experimental feature centered at 1720 cm⁻¹ could be approximately explained by the combination of the calculated IR bands of all reported isomers, the IRMPD band centered at 1388 cm⁻¹ is no way reproduced in the computed spectra. Noteworthy is also the absence in the experimental spectrum of detectable bands where intense absorptions are expected at 1268, 1270 or 1288 cm⁻¹ for **Oxal_N3-1**, **Oxal_N7-1** and **Oxal_N1-2**, respectively, due to OH-bending and C-O(Pt)-stretching vibrational modes of the protonated oxalate group, (PtO)O=C-C=O(OH). Similarly, the high-energy range of the IRMPD spectrum (Figure 2a') does not relate with the computed spectra of the structures reported in Figure 2b'-e', even if the contribution of different isomers in the sampled ionic complex is assumed.

In consideration of the poor match emerged from the spectral comparison (Figure 2), as well as of the distinct (photo)fragmentation behavior by loss of neutral adenine, other geometries with different binding motifs were envisaged. In these so-called « second shell » structures, the nucleobase does not directly interact with the metallic center but is non-covalently bound to the ligand(s) in the first coordination sphere of Pt. Noteworthy Remarkably, the initial protonation of oxaliplatin was almost systematically followed by a proton transfer towards adenine during the geometry optimization. The optimized geometries of low-lying « second shell » structures of [OxaliPt+H+A]⁺ are given in Figure 3. Surprisingly, all these complexes were found to be more energetically stable than **Oxal_N3-1**. In all the geometries, protonation on adenine allows a dual H-bond interaction with oxygen atoms of the two carboxyl groups of the oxaliplatin. In the (new) global minimum **Oxal_2ndS-1**, the N1 position of adenine is protonated and this proton forms a strong H-bond with one of the oxygen of the dicarboxylato ligand, which is also involved in a second H-bond with the adenine NH₂ as donor. This proton bound complex is 36.4 kJ mol⁻¹ more stable than **Oxal_N3-1**. The **Oxal_2ndS-2** complex lies
only 2.7 kJ mol⁻¹ higher in relative energy compared to **Oxal_2ndS-1** and presents protonated N3 and N9-H donors hydrogen bonded with the oxalato ligand. Interestingly, the energy gap between **Oxal_2ndS-1** and **Oxal_2ndS-2** is practically identical to that calculated for the two most stable proton-bound adenine dimers protonated in N1 and N3.²⁵ In **Oxal_2ndS-3**, 22.7 kJ mol⁻¹ above **Oxal_2ndS-1**, the extra proton located onto N7 is engaged in a bifurcated hydrogen bonding motif with the oxalate oxygens, one of which benefits from a third H-bond with the adenine NH₂ donor. In these three structures, adenine and oxaliplatin moieties lie in the same plane and adenine interacts with the two not metal-bonded carboxylate groups. When the adenine amino group interacts with one oxygen atom coordinated to Pt, while keeping the same N1H interaction described in **Oxal_2ndS-1**, the stability of the ensuing complex (*Oxal_2ndS-4*, Figure S5), decreases by 44.2 kJ mol⁻¹ relative to the new global minimum.

<figure><img src="image_4.png" /><figcaption>**Oxal_2ndS-1** (−36.4)</figcaption></figure>

<figure><img src="image_5.png" /><figcaption>**Oxal_2ndS-2** (−33.7)</figcaption></figure>

<figure><img src="image_6.png" /><figcaption>**Oxal_2ndS-3** (−13.7)</figcaption></figure>
**Figure 3.** Optimized geometries of the lowest-energy « second shell » structures for [OxaliPt+H+A]<sup>+</sup> complex. Bond lengths are in Å. The relative free energies (in kJ mol<sup>-1</sup>) are reported with respect to **Oxal_N3-1**.

The comparison between the experimental IRMPD spectra of [OxaliPt+H+A]<sup>+</sup> and the computed IR spectra of these lowest-energy « second shell » structures is presented in Figure 4. A good agreement appears in the fingerprint range when considering the contribution of both close low-lying isomers **Oxal_2ndS-1** and **Oxal_2ndS-2**, although the presence of **Oxal_2ndS-3** in the sampled adenine-oxaliplatin complex cannot be excluded spectroscopically.

<figure><img src="image_7.png" /></figure>

**Figure 4.** Experimental IRMPD spectrum of the [OxaliPt+H+A]<sup>+</sup> complex (lower panel) in both **a)** fingerprint range (irradiation time of 300 ms, no attenuation in the green trace, or with the use of one or two attenuators, in the red and blue trace respectively) and **a'**) X-H range with a irradiation time of 1 s. Computed IR spectra (**b**)-**d**) and **b'**)-**d'**) are reported for « second shell » geometries. See text for details.
Accordingly, the vibrational modes of [OxaliPt+H+A]$^+$ can be interpreted as described detailed in Table S2, which reports the main experimental IRMPD features and the IR bands calculated for **Oxal_2ndS-1**, **Oxal_2ndS-2** and **Oxal_2ndS-3**. In particular, the shoulder observed at 1640 cm$^{-1}$ can be associated to the NH$_2$ scissoring mode of either DACH and adenine, and the maximum at 1720 cm$^{-1}$ is due to the oxalate C=O stretching modes. The broad absorption centered at 1388 cm$^{-1}$ can be ascribed to the contribution of several C-H and N-H bending modes of adenine and DACH, and to CC and CN stretching modes of adenine and oxalate ligand. The IRMPD spectrum recorded in the X-H stretching range confirms the presence of the three second shell proton-bound dimers in the sampled [OxaliPt+H+A]$^+$ complex. In particular, the two features at ca. 3430 and 3553 cm$^{-1}$ predicted only in the computed spectrum of **Oxal_2ndS-2** (3430 and 3554 cm$^{-1}$) are attributed to the symmetric and asymmetric NH$_2$ stretching mode of adenine, whereas the broad absorption centered at 3491 cm$^{-1}$ corresponds to the contribution of two H-stretching modes: N9-H and NH$_2$ of the free H (not involved in the H-bond with oxalate) observed only in the computed spectra of **Oxal_2ndS-1** and **Oxal_2ndS-3** isomers, and expected at 3473 and 3498 cm$^{-1}$ for the former, and at 3471 and 3520 cm$^{-1}$ for the latter. It is worth noting that these features were also observed in the IRMPD spectra of the proton-bound dimers of adenine reported in literature, as further support for the presence of second shell complexes.$^{25}$ Another significant aspect of these proton-bound species concerns the protonation site of adenine. In a previous IRMPD study on protonated adenine, it was shown that protonation is predominantly directed at the N1 position of the *N9H* tautomer.$^{26}$ The formation of the non-covalent adduct with oxaliplatin, instead, seems to make the N1, N3 and N7 positions of adenine equally predisposed to proton transfer from the oxalate moiety.

### 3.3 IRMPD spectroscopy of [CarboPt+H+A]$^+$ complex.

Given the results obtained for [OxaliPt+H+A]$^+$, the computational investigation of the [CarboPt+H+A]$^+$ complex was carried out by considering both the platinum-bound and second-
shell complexes. The optimized geometries of the lowest energy conformers, representative of different binding schemes, are reported in Figure 5. Additional conformers can be found in the SI (Figure S5).

<figure><img src="image_8.png" /><figcaption>**Figure 5.** Representative structures computed for the $[CarboPt+H+A]^{+}$ complex. Bond lengths are in Å; relative free energies in kJ mol$^{-1}$ are reported with respect to **Carbo_N3-1**.</figcaption></figure>
Unlike what was just observed for [OxaliPt+H+A]$^+$, the platinum-bound geometries are found lower in energy than second shell complexes. The former structures are protonated on a carboxylate group of carboplatin, and protonation results in the weakening of the Pt-O bond promoting the direct interaction of platinum with neutral adenine. In the global minimum, **Carbo_N3-1**, the platinum atom binds adenine at the N3 center, favoring the formation of a H bond between the N9-H donor and the carboxylate acceptor still bound to the platinum atom.

**Carbo_N1-1**, at 6.7 kJ mol⁻¹ of relative free energy compared to **Carbo_N3-1**, and **Carbo_N7-1**, at 21.9 kJ mol⁻¹, are characterized by a Pt-adenine interaction onto the N1 and N7 positions, respectively, and are stabilized by a H-bonding between the adenine NH₂ group and the COO group coordinated to the metallic center. Regarding the second shell geometries, as in the case of [OxaliPt+H+A]$^+$, the entering proton moved onto adenine allowing a proton-bound interaction with either one or two carbonyl oxygen atoms of the carboplatin malonate moiety. Protonation at N3 yields the most stable second shell adduct, **Carbo_2ndS-1**, at 24.4 kJ mol⁻¹, characterized by an additional H-bond between N9-H donor and the carbonyl oxygen of the second malonic carboxylate. When protonation takes place at N1 (**Carbo_2ndS-2**), the second shell form is found slightly less stable lying at 28.9 kJ mol⁻¹. Again, hydrogen bonds are established with each carboxylate group, involving the N1 center and the amino group of adenine. The **Carbo_2ndS-2/Carbo_2ndS-3** comparison illustrates the situation when the same positions of adenine interact with either two or one carboxylate group. The interaction with a single carboxylate group (**Carbo_2ndS-3**) is energetically disfavored, **as already observed with oxaliplatin (vide supra)**. Finally, in **Carbo_2ndS-4**, at 59.8 kJ mol⁻¹, the proton transfer occurs onto N7 and both carbonyl groups of carboplatin interact with protonated adenine, one with the proton in N7 and the second with the NH₂ group. This interaction mode turned out to be less favorable.
Figure 6 shows the comparison of experimental spectrum of $[CarboPt+H+A]^+$ with the computed IR spectra of the isomers presented in Figure 5. In the fingerprint range, the experimental spectrum presents three prominent absorptions, the first two at 1288 and 1369 cm$^{-1}$, and a broadest one centered at 1675 cm$^{-1}$ which is preceded by a shoulder at 1611 cm$^{-1}$. Unexpectedly, despite being energetically disfavored, the second-shell structures **Carbo_2ndS-1/2ndS-2/2ndS-4** provide a better match with the experimental spectrum compared to the products of substitution (Figure 6). On the other hand, a significant contribution of **Carbo_2ndS-3** can be excluded based on the comparison with the experimental spectrum reported in Figure S6. Noteworthy is *It is worth noting* the absence in the experimental spectrum of the C-OH stretching mode of the protonated carboxylate group of the 1,1-cyclobutanedicarboxylato moiety, expected at 1122 cm$^{-1}$ (highlighted in blue in Figure 6) for the three platinum-bound geometries, **Carbo_N1-1**, **Carbo_N3-1** and **Carbo_N7-1**. Since such vibrational mode is a signature of protonation on the carboplatin ligand, this result suggests that protonation rather occurs on adenine. Further confirmation of this assumption is obtained by comparing the experimental and computed spectra in the X-H stretching range. The IRMPD spectrum of $[CarboPt+H+A]^+$ presents several features at 3300, 3369, 3398, 3426-3440, 3477, 3491 and 3554 cm$^{-1}$, but not the one predicted at 3588 cm$^{-1}$ for **Carbo_N1-1**, **Carbo_N3-1** and **Carbo_N7-1**, that corresponds to the O-H stretching of the protonated carboxylate group (highlighted in blue in Figure 6). Instead, again the presence of the multiple non covalent forms **Carbo_2ndS-1**, **Carbo_2ndS-2** and **Carbo_2ndS-4** may nicely reproduce the features of the IRMPD spectrum of $[CarboPt+H+A]^+$ in both spectral ranges.
<figure><img src="image_9.png" /><figcaption>**Figure 6.** Experimental IRMPD spectrum of the $[CarboPt+H+A]^+$ complex (lower panel) in both **a)** fingerprint range (irradiation time of 500 ms 5, green trace, or 180 ms, blue trace) 5) and **a'** X-H range with a irradiation time of 1 s, compared with the computed IR spectra selected geometries reported in Figure 5. See text for details.</figcaption></figure>
According to this comparison, the vibrational modes of [CarboPt+H+A]<sup>+</sup> have been interpreted as described in Table S3, which reports both the experimental IRMPD features and the IR bands calculated for **Carbo_2ndS-1**, **Carbo_2ndS-2** and **Carbo_2ndS-4**. The band centered at 1288 cm<sup>-1</sup> can be associated to the umbrella mode of both ammonia ligands, calculated at 1286 and 1301 cm<sup>-1</sup> for **Carbo_2ndS-4**, 1297 and 1300 cm<sup>-1</sup> for **Carbo_2ndS-2**, and at 1300-1304 cm<sup>-1</sup> for **Carbo_2ndS-1**. The C-O-Pt stretching mode predicted at 1343 and 1348 cm<sup>-1</sup> for **Carbo_2ndS-2** and **Carbo_2ndS-4**, respectively, and combined with the bending C2-H expected at 1345 and 1348 cm<sup>-1</sup> for **Carbo_2ndS-1**, can be associated to the intense feature between 1330 and 1408 cm<sup>-1</sup> and centered at 1369 cm<sup>-1</sup>. The broad absorption centered 1675 cm<sup>-1</sup> can be assigned to several intense vibrational modes including the NH<sub>2</sub> scissoring mode associated to the C6-NH<sub>2</sub> stretching mode computed at 1645 cm<sup>-1</sup> (**Carbo_2ndS-1**) and 1646 cm<sup>-1</sup> (**Carbo_2ndS-4**); the combined C=O stretching modes predicted at 1666 cm<sup>-1</sup> (**Carbo_2ndS-1**) and 1671 cm<sup>-1</sup> (**Carbo_2ndS-2**); the N1-H bending mode engaged in the proton-bound complex with carboplatin, expected at 1686 cm<sup>-1</sup> (**Carbo_2ndS-2**) and the C=O stretching mode involved in the H-bond with NH<sub>2</sub> of adenine computed at 1690 cm<sup>-1</sup> (**Carbo_2ndS-4**). The shoulder at 1611 cm<sup>-1</sup> may be mostly associated to the adenine NH<sub>2</sub> scissoring in **Carbo_2ndS-4** (1583 cm<sup>-1</sup>), and to the NH<sub>2</sub> scissoring mode of NH<sub>3</sub> calculated at 1606 and 1610 cm<sup>-1</sup> for **Carbo_2ndS-4** and at 1615 and 1617 cm<sup>-1</sup> for **Carbo_2ndS-1**.

In the X-H stretching range, the two features at ca. 3426-3440 and 3554 cm<sup>-1</sup> can be attributed to the symmetric and asymmetric NH<sub>2</sub> stretching mode of adenine predicted at 3428 and 3551 cm<sup>-1</sup> for **Carbo_2ndS-1**. The vibrational stretching modes of the N9-H and of the free H of NH<sub>2</sub> are associated with the band observed at 3477 cm<sup>-1</sup> and calculated at 3470 and 3471 cm<sup>-1</sup> for **Carbo_2ndS-2**. This experimental signal may be also associated to the N9-H stretch of **Carbo_2ndS-4** computed at 3467 cm<sup>-1</sup>. Other bands observed at 3369 and 3398 cm<sup>-1</sup> are
assigned to the asymmetric NH₃ stretches of the three forms as reported in Table S3. The remaining experimental band detected at 3491 cm⁻¹ suggests the contribution of **Carbo_2ndS-4** due to the absence of any detectable features in this part of the spectrum for **Carbo_2ndS-1** and **Carbo_2ndS-2**, and can be associated to the vibrational stretching mode of the free H of NH₂ computed at 3487 cm⁻¹.

To simulate the attack of adenine onto protonated carboplatin [CarboPt+H]⁺, we have carried out a series of mod-redundant scans at the B3LYP/6-311G** level. Two situations were considered. In the first one, the attack of adenine occurs directly on the platinum center. We assumed an initial approach of adenine below the square planar environment of platinum. Results are summarized in Figures S7 and S8 of the Supporting information, as two initial orientations of adenine were considered. These figures show that the reduction of the Pt···N3 distance is associated with an important increase destabilization of the system. At short Pt···N3 distance the Pt-O=C(OH) is cleaved. The further decrease of the Pt···N3 distance defines an activation barrier as it induces an important reorganization around Pt energy leading to “Carbo-N3” structures. In the second situation (Figure S9), we considered the approach of adenine towards the carboxylate groups of the 1,1-cyclobutanedicarboxylato moiety, associated with a proton transfer towards adenine. In that case the system is continuously stabilized and evolves to lead ultimately to “second shell” like structures. This approach is kinetically favored with no activation barrier. The fact that experimentally we presently exclusively observe second shell structures with CarboPt would suggest that the reaction of [CarboPt+H]⁺ with adenine is under kinetic control.

As additional support of these finding, we have performed CID experiments on either [CarboPt+H+A]⁺ and [OxaliPt+H+A]⁺ complexes mass isolated from solutions where the reactants are let to interact for 7 days after mixing. CID experiments were duplicated with two different MS, with the LTQ-XL as previously, and with the FT-ICR were the ions are
accumulated in the quadrupole and major peaks of the clusters are mass-isolated. The results
are reported in Figures S10a and S10b for [CarboPt+H+A]<sup>+</sup> and Figures S11a and S11b for
[OxaliPt+H+A]<sup>+</sup>. Even after an incubation time of 7 days, no changes were observed in the
CID spectra of both complexes, that show exclusively the loss of adenine. This results can be
regarded as clear evidence that only second shell adenine adducts are formed in our solutions.

**3.4 Does guanine also form second shell complexes with carboplatin and oxaliplatin?**

Considering the somewhat unexpected results obtained with adenine, an additional
computational investigation of the [CarboPt+H+G]<sup>+</sup> and [OxaliPt+H+G]<sup>+</sup> complexes was
performed, in order to verify if we had underestimated the presence of second shell complexes
in our previous report.¹⁰ Figure S7S12 displays the most stable second shell forms computed
for the [CarboPt+H+G]<sup>+</sup> and [OxaliPt+H+G]<sup>+</sup> species together with the geometries of the most
stable N7-platinated complexes previously reported. Unlike adenine, these second shell forms
turn out to be markedly less stable than the N7 platinum-bound geometries: **Oxal_G_2ndS-1**
and **Carbo_G_2ndS-1** are indeed calculated 40.4 and 62.5 kJ mol<sup>-1</sup> higher in energy than their
respective global minimum. In the case of carboplatin, another relevant feature concerns the
protonation site of the second shell complexes. Despite the higher proton affinity of guanine as
compared to adenine,²⁷ in the most stable geometries obtained for the [CarboPt+H+G]<sup>+</sup>
complex, the proton remains located on the carboplatin moiety as in the case **Carbo_G_2ndS-1**
and **Carbo_G_2ndS-2**.

Figure S8S13 and Figure S9S14 show the IRMPD spectrum of the [CarboPt+H+G]<sup>+</sup> and
[OxaliPt+H+G]<sup>+</sup> recorded in the fingerprint range, as reported earlier,¹⁰ and presently
compared to the most stable second shell structures and to their respective global minimum.
The IRMPD spectra of [CarboPt+H+G]<sup>+</sup> and [OxaliPt+H+G]<sup>+</sup> match well with the vibrational
spectra calculated for the global minimum structures **Carbo G_N7-1** and **Oxal G_N7-1** and
**Oxal G_N7-2**, characterized by a direct complexation of Pt onto the N7 position of guanine,
excluding at the same time any contribution of the second-shell forms in the sampled ionic population.

## Conclusions

Our previous results obtained on the cisplatin-adenine complex were characterized by a slow isomerization within the complex highlighted by the inversion of the intensities of two experimental bands, noted by comparing the IRMPD spectra of cis-[Pt(NH₃)₂(A)Cl]⁺ complex isolated from two solutions, one prepared 24h before the analysis, the other two weeks before.⁸ª Once again, interactions between adenine and platinum-based drugs, ie oxaliplatin and carboplatin, reported in this paper, result in a rather unexpected behavior. [OxaliPt+H+A]⁺ and [CarboPt+H+A]⁺ adducts were generated in solution by following the same procedure adopted for the preparation of the corresponding complexes with guanine, namely [OxaliPt+H+G]⁺ and [CarboPt+H+G]⁺. These adducts were then analyzed by electrospray ionization tandem mass spectrometry (ESI-MS/MS). However, in contrast to the MS/MS spectra of the guanine complexes, the CID spectra of [CarboPt+H+A]⁺ and [OxaliPt+H+A]⁺ complexes show only one product ion obtained by loss of neutral adenine. Structural characterization of the adenine complexes was performed by combining IRMPD action spectroscopy with quantum chemical calculations. Interestingly, comparisons between experimental and calculated IR spectra reveal that in both the sampled [CarboPt+H+A]⁺ and [OxaliPt+H+A]⁺ complexes, there is no direct coordination of the platinum atom to the nucleobase, as previously observed for cisplatin/adenine or guanine complexes, and for the guanine complexes of CarboPt and OxaliPt. The IRMPD spectra of [OxaliPt+H+A]⁺ indeed indicate the presence of three proton-bound adducts in the sampled ionic population, in which protonated adenine at N1, N3, or N7 position forms H-bonds with the oxalate ligand of oxaliplatin. These second shell complexes are found significantly more stable than those arising from a direct coordination of platinum atom at the N3, N1 or N7 position of adenine. Conversely, DFT calculations predict for the
[CarboPt+H+A]$^+$ complex a lower stability of the external coordination adducts compared to the geometries presenting direct platinum-adenine coordination. Nevertheless, its IRMPD spectra again point to the almost exclusively presence of three proton-bound isomers in the ionic population of [CarboPt+H+A]$^+$. Similar types of complexes are *therefore observed with both drugs, which are consistent with the loss of adenine during CID experiments*. Consequently, it is clear that the binding motifs of the sampled adenine complexes with carboplatin and oxaliplatin are remarkably different from that observed with cisplatin, or in presence of guanine, both characterized by direct platination on the nucleobase. As a possible explanation, the presence of bulkier substituents in the platinum coordination sphere of carboplatin and oxaliplatin shields the platinum atom and prevents an easy formation of a platinum-adenine bond. This tendency is a further evidence of the intrinsic lower affinity of platinum for adenine, as previously observed in the CID experiments on cisPt/A and cisPt/G complexes.⁸ª The results presently obtained are consistent with the lower predisposition of the platinum-based drugs to form 1,2-d(ApG) crosslinks with DNA during their pharmacological activity.

As final note, we were able for the first time in this study to isolate and characterize the encounter complexes formed by a platinum-based drug and a nucleobase. In previous studies, we had already reported the structural characterization of such elusive intermediates resulting from the reaction of the active aqua complex of cisplatin, $cis-[PtCl(NH_3)_2(H_2O)]^+$ with amino acids such as methionine$^{28}$ and cysteine$^{29}$, or with others biological ligands$^{30}$, but we never with nucleotides or nucleobases.

These results once again demonstrate the relevance of the CID/IRMPD/DFT combination for structural characterization of simple gaseous ionic complexes. This strategy is an effective tool to clarify and predict the reactivity and affinity of platinum agents with biomolecules in general, and particularly with DNA nucleotides.
**Acknowledgements**

The authors wish to thank the CLIO team (P Maître, J. M. Ortega, E. Loire, N. Jestin) for their support during the experiments. A special thanks goes to Romaric Lenk for his kind assistance in performing CID spectra with ESI-FT-ICR. Financial support from the IR INFRANALYTICS FR2054 and France 2030 Programme de recherche and the PEPR LUMA for conducting the research are gratefully acknowledged. Financial support has been provided by Sapienza Università di Roma (Progetti medi Ateneo 2022, grant number RM12218167307356 and Progetti Medi attrezzature scientifiche 2019, grant number MA31916B7482CC6E) and by the European Union (Project IC15-014 entitled ‘Interaction of carboplatin and oxaliplatin with nucleic acids: an approach by IRMPD spectroscopy’). J-Y.S. is grateful to the computational center of the Universidad Autónoma de Madrid for computing facilities.

**Supporting Information Available**

Detailed experimental mass spectra, CID, optimized geometries and IRMPD spectra of ions under examination; tables with experimental and computed vibrational bands for relevant structures of [OxaliPt+A+H]⁺; [CarboPt+A+H]⁺ [OxaliPt+H+A]⁺, [CarboPt+H+A]⁺ ions as well as the cartesian coordinates of all the computed structures and complete ref. 21, are gathered into a supporting information.

**Author Contributions**

The manuscript was written through contributions of all authors. All authors have given
approval to the final version of the manuscript.

**Notes**

The authors declare no competing financial interest.
<figure><img src="image_10.png" /></figure>

**Synopsis:** The structure of gaseous [CarboPt+H+adenine]⁺ and [OxaliPt+H+adenine]⁺ complexes were investigated by combining collision induced dissociation (CID) experiments, infrared multiple photon dissociation spectroscopy (IRMPD) and density functional theory (DFT) calculations. These complexes strongly differ from those obtained with guanine as there is no direct coordination of the platinum atom to the nucleobase, but instead a mixture of several proton-bond adducts. This finding is a further evidence of the intrinsic lower affinity of platinum for adenine
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Encounter complex of adenine with carboplatin and oxaliplatin
anticancer drugs elucidated by IRMPD spectroscopy and
theoretical study

Barbara Chiavarino¹*, Lucretia Rotari¹, Maria Elisa Crestoni¹, Davide Corinti¹, Debora Scuderi² and Jean-Yves Salpin³*

1) Dipartimento di Chimica e Tecnologie del Farmaco, Università di Roma “La Sapienza”, P.le A. Moro 5, I-00185 Roma, ITALY

2) Université Paris-Saclay, CNRS, Institut de Chimie Physique, 91405, Orsay, France.

3) Université Paris-Saclay, Univ Evry, CY Cergy Paris Université, CNRS, LAMBE, 91025, Evry-Courcironnes, France

**Corresponding authors:**

Dr Barbara Chiavarino

e-mail: [barbara.chiavarino@uniroma1.it](mailto:barbara.chiavarino@uniroma1.it)

Dr Jean-Yves Salpin

e-mail: [jeanyves.salpin@univ-evry.fr](mailto:jeanyves.salpin@univ-evry.fr)

SUPPORTING INFORMATION: a total of 64 pages
<figure><img src="image_11.png" /><figcaption>**Figure S1.** (a) Full scan positive-ion ESI mass spectrum of a 5 µM oxaliplatin and dAMP (1:1) mixture in a water/methanol (1:1) solution and (b) high resolution ESI FT-ICR mass spectrum of $[OxaliPt+H+A]^+$ ion (in red) compared to the calculated isotopic pattern for $[C_{13}H_{20}N_{7}O_{4}Pt]$ (in black).</figcaption></figure>
<figure><img src="image_12.png" /><figcaption>**Figure S2.** (a) Full scan positive-ion ESI mass spectrum of a 5 µM carboplatin and dAMP (1:1) mixture in a water/methanol (1:1) solution and (b) high resolution ESI FT-ICR mass spectrum of [CarboPt+H+A]$^+$ ion (in red) compared to the calculated isotopic pattern for [C<sub>11</sub>H<sub>18</sub>N<sub>7</sub>O<sub>4</sub>Pt] (in black).</figcaption></figure>
<figure><img src="image_13.png" /><figcaption>**Figure S3.** CID mass spectrum of: (a) [OxaliPt+H+A]$^+$ ion recorded at CE 10 eV (upper panel) and (b) [OxaliPt+H+G]$^+$ ion recorded at CE 12 eV (see ref 10 for more details) (lower panel).</figcaption></figure>
<figure><img src="image_14.png" /><figcaption>**Figure S4.** CID mass spectrum of (a) [CarboPt+H+A]$^+$ ion recorded at CE 10 eV (upper pannel) and (b) [CarboPt+H+G]$^+$ ion recorded at CE 12 eV (see ref 10 for more details) (lower pannel).</figcaption></figure>
<figure><img src="image_15.png" /><figcaption>**Figure S5.** Additional structures computed for the [CarboPt+H+A]$^+$ and [OxaliPt+H+A]$^+$ systems. Relative free energies in kJ mol$^{-1}$are reported with respect to **Carbo_N3-1** and **Oxal_N3-1**.</figcaption></figure>
**Figure S6.** Experimental IRMPD spectrum of the [CarboPt+H+A]$^+$ complex (lower panel) in both **a)** fingerprint range (irradiation time of 500 ms 5, green trace, or 180 ms, blue trace) and **a')** X-H range with a irradiation time of 1 s, compared with the computed IR spectrum of **Carbo_2ndS-3** (b-b').

<figure><img src="image_16.png" /></figure>
<figure><img src="image_17.png" /><figcaption>**Figure S7.** ModRedundant scan calculation associated with the reaction between [CarboPt+H]$^+$ ion with adenine, leading to the formation of Carbo_N3 like structures, through direct attack of adenine onto the platinum center.</figcaption></figure>
<figure><img src="image_18.png" /><figcaption>**Figure S8.** ModRedundant scan calculation associated with the reaction between [CarboPt+H]$^+$ ion with adenine, leading to the formation of **Carbo_N3** like structures through direct attack of adenine onto the platinum center. The initial orientation of adenine is different with respect to Figure S7.</figcaption></figure>
<figure><img src="image_19.png" /><figcaption>**Figure S9.** ModRedundant scan calculation associated with the reaction between [CarboPt+H]$^+$ ion with adenine, leading to the formation of second shell structures. This figure is the combination of two scans, the first following the proton transfer towards adenine, and the second associated with the combination of protonated adenine and carboplatin.</figcaption></figure>
<figure><img src="image_20.png" /><figcaption>**Figure S10** CID mass spectrum of [CarboPt+H+A]$^+$ ion, mass-isolated from a 7 days after mixing solution, and (a) mass isolated in the quadrupole of the FT-ICR-MS and recorded at CE -3.5 eV or (b) recorded at CE 10 eV with the LTQ XL MS.</figcaption></figure>
<figure><img src="image_21.png" /><figcaption>**Figure S11(a).** CID mass spectrum of [OxaliPt+H+A]⁺ ion mass-isolated from a 7 days after mixing solution and (a) mass-isolated in the quadrupole of the FT-ICR-MS recorded at CE - 5.5 eV or (b) recorded at CE 10 eV with the LTQ XL MS.</figcaption></figure>

<figure><img src="image_22.png" /></figure>
<figure><img src="image_23.png" /><figcaption>**Figure S12.** Most stable second shell forms computed for the [CarboPt+H+G]$^+$ and [OxaliPt+H+G]$^+$ systems. See reference 10 for more details.</figcaption></figure>
**Figure S13.** Experimental IRMPD spectrum of the [CarboPt+H+G]$^+$ complex (lower panel) in fingerprint range (see reference 10) compared with the computed IR spectra of the geometries reported in Figure S12.

<figure><img src="image_24.png" /></figure>
**Figure S14.** Experimental IRMPD spectrum of the [OxaliPt+H+G]⁺ complex (lower panel) in the fingerprint range (see reference 10) compared with the computed IR spectra of the geometries reported in Figure S12.

<figure><img src="image_25.png" /></figure>
<table><caption>**Table S1.** Computational data associated with the complexes studied, obtained at the B3LYP/6-311G** level.</caption><thead><tr><th>Structure</th><th>E+ZPE<br>(Hartree)</th><th>ΔE<br>(kJ mol<sup>-1</sup>)</th><th>H°<sub>298</sub><br>(Hartree)</th><th>ΔH°<sub>298</sub><br>(kJ mol<sup>-1</sup>)</th><th>G°<sub>298</sub><br>(Hartree)</th><th>ΔG°<sub>298</sub><br>(kJ mol<sup>-1</sup>)</th></tr></thead><tbody><tr><td colspan="7" style="text-align: center; font-weight: bold;">[CarboPt+H+A]<sup>+</sup></td></tr><tr><td>Carbo_N1-1</td><td>-1233.245891</td><td>+7.4</td><td>-1233.233966</td><td>+7.0</td><td>-1233.313691</td><td>+6.7</td></tr><tr><td>Carbo_N1-2</td><td>-1233.254992</td><td>+16.4</td><td>-1233.230470</td><td>+16.2</td><td>-1233.311138</td><td>+13.6</td></tr><tr><td>Carbo_N1-3</td><td>-1233.249808</td><td>+30.0</td><td>-1233.225298</td><td>+29.8</td><td>-1233.304897</td><td>+29.7</td></tr><tr><td>Carbo_N1-4</td><td>-1233.200217</td><td>+160.2</td><td>-1233.175641</td><td>+160.2</td><td>-1233.255104</td><td>+160.5</td></tr><tr><td>Carbo_N3-1</td><td>-1233.261247</td><td>0.0</td><td>-1233.236644</td><td>0.0</td><td>-1233.316226</td><td>0.0</td></tr><tr><td>Carbo_N3-2</td><td>-1233.252418</td><td>+23.2</td><td>-1233.227875</td><td>+23.0</td><td>-1233.306638</td><td>+25.2</td></tr><tr><td>Carbo_N3-3</td><td>-1233.253155</td><td>+21.2</td><td>-1233.228295</td><td>+21.9</td><td>-1233.308710</td><td>+19.7</td></tr><tr><td>Carbo_N7-1</td><td>-1233.252626</td><td>+22.6</td><td>-1233.228112</td><td>+22.4</td><td>-1233.307885</td><td>+21.9</td></tr><tr><td>Carbo_N7-2</td><td>-1233.251408</td><td>+25.8</td><td>-1233.27406</td><td>+24.3</td><td>-1233.305646</td><td>+27.8</td></tr><tr><td>Carbo_N7-3</td><td>-1233.246829</td><td>+37.9</td><td>-1233.222557</td><td>+37.0</td><td>-1233.301873</td><td>+37.7</td></tr><tr><td>Carbo_N7-4</td><td>-1233.215339</td><td>+120.5</td><td>-1233.191895</td><td>+117.5</td><td>-1233.268207</td><td>+126.1</td></tr><tr><td>Carbo_NH<sub>2</sub></td><td>-1233.239628</td><td>+56.8</td><td>-1233.215689</td><td>+55.0</td><td>-1233.295777</td><td>+53.7</td></tr><tr><td>Carbo_2ndS-1</td><td>-1233.252156</td><td>+23.9</td><td>-1233.227687</td><td>+23.5</td><td>-1233.306920</td><td>+24.4</td></tr><tr><td>Carbo_2ndS-2</td><td>-1233.251021</td><td>+29.1</td><td>-1233.225594</td><td>+29.0</td><td>-1233.305219</td><td>+28.9</td></tr><tr><td>Carbo_2ndS-3</td><td>-1233.243384</td><td>+46.9</td><td>-1233.218769</td><td>+46.9</td><td>-1233.300396</td><td>+41.6</td></tr><tr><td>Carbo_2ndS-4</td><td>-1233.238219</td><td>+60.5</td><td>-1233.213736</td><td>+60.1</td><td>-1233.293500</td><td>+59.8</td></tr><tr><td>Carbo_2ndS-5</td><td>-1233.221149</td><td>+105.3</td><td>-1233.196912</td><td>+104.3</td><td>-1233.278170</td><td>+99.9</td></tr><tr><td colspan="7" style="text-align: center; font-weight: bold;">[OxaliPt+H+A]<sup>+</sup></td></tr><tr><td>Oxal_N1-1</td><td>-1310.664405</td><td>+8.4</td><td>-1310.640332</td><td>+7.8</td><td>-1310.718867</td><td>+8.2</td></tr><tr><td>Oxal_N1-2</td><td>-1310.658588</td><td>+23.7</td><td>-1310.634300</td><td>+23.7</td><td>-1310.713715</td><td>+21.2</td></tr><tr><td>Oxal_N1-3</td><td>-1310.645913</td><td>+56.9</td><td>-1310.621726</td><td>+56.7</td><td>-1310.700857</td><td>+53.7</td></tr><tr><td>Oxal_N3-1</td><td>-1310.667597</td><td>0.0</td><td>-1310.643320</td><td>0.0</td><td>-1310.722124</td><td>0.0</td></tr><tr><td>Oxal_N3-2</td><td>-1310.662341</td><td>+13.8</td><td>-1310.637841</td><td>+14.4</td><td>-1310.717514</td><td>+11.6</td></tr><tr><td>Oxal_N3-3</td><td>-1310.647460</td><td>+52.9</td><td>-1310.623245</td><td>+52.7</td><td>-1310.701857</td><td>+51.2</td></tr><tr><td>Oxal_N7-1</td><td>-1310.667270</td><td>+0.9</td><td>-1310.643248</td><td>+0.2</td><td>-1310.721419</td><td>+1.8</td></tr><tr><td>Oxal_N7-2</td><td>-1310.664410</td><td>+3.1</td><td>-1310.642501</td><td>+2.2</td><td>-1310.720376</td><td>+4.4</td></tr><tr><td>Oxal_N7-3</td><td>-1310.660546</td><td>+18.5</td><td>-1310.636138</td><td>+18.9</td><td>-1310.716147</td><td>+15.1</td></tr><tr><td>Oxal_N7-4</td><td>-1310.659904</td><td>+20.2</td><td>-1310.635652</td><td>+20.1</td><td>-1310.714810</td><td>+18.5</td></tr><tr><td>Oxal_N7-5</td><td>-1310.647111</td><td>+53.8</td><td>-1310.621374</td><td>+52.9</td><td>-1310.700990</td><td>+53.4</td></tr><tr><td>Oxal_NH<sub>2</sub></td><td>-1310.645825</td><td>+57.2</td><td>-1310.621856</td><td>+56.4</td><td>-1310.701513</td><td>+52.1</td></tr></tbody></table>
<table><tr><td>Oxal_2ndS-1</td><td>-1310.679814</td><td>-32.1</td><td>-1310.655661</td><td>-32.4</td><td>-1310.736531</td><td>-36.4</td></tr><tr><td>Oxal_2ndS-2</td><td>-1310.679315</td><td>-30.8</td><td>-1310.655102</td><td>-30.9</td><td>-1310.735462</td><td>-33.7</td></tr><tr><td>Oxal_2ndS-3</td><td>-1310.597</td><td>-10.5</td><td>-1310.647424</td><td>-10.8</td><td>-1310.727565</td><td>-13.7</td></tr><tr><td>Oxal_2ndS-4</td><td>-1310.661897</td><td>+15.0</td><td>-1310.637677</td><td>+14.8</td><td>-1310.719020</td><td>+7.8</td></tr></table>

[CarboPt+H+G]*

<table><tr><td>Carbo_G_N7</td><td>-1308.532916</td><td>0.0</td><td>-1308.507335</td><td>0.0</td><td>-1308.590291</td><td>0.0</td></tr><tr><td>Carbo_G_2ndS-1</td><td>-1308.508945</td><td>+62.9</td><td>-1308.483108</td><td>+63.6</td><td>-1308.566485</td><td>+62.5</td></tr><tr><td>Carbo_G_2ndS-2</td><td>-1308.224462</td><td>+79.6</td><td>-1308.477001</td><td>+79.6</td><td>-1308.560426</td><td>+78.4</td></tr><tr><td>Carbo_G_2ndS-3</td><td>-1308.497251</td><td>+93.6</td><td>-1308.471358</td><td>+94.5</td><td>-1308.553680</td><td>+96.1</td></tr><tr><td>Carbo_G_2ndS-4</td><td>-1308.490451</td><td>+115.1</td><td>-1308.464567</td><td>+112.3</td><td>-1308.548263</td><td>+110.3</td></tr><tr><td>Carbo_G_2ndS-5</td><td>-1308.488677</td><td>+122.6</td><td>-1308.463043</td><td>+116.3</td><td>-1308.545069</td><td>+118.7</td></tr></table>

[OxaliPt+H+G]*

<table><tr><td>Oxal_G_N7</td><td>-1385.948756</td><td>0.0</td><td>-1385.923172</td><td>0.0</td><td>-1386.004708</td><td>0.0</td></tr><tr><td>Oxal_G_2ndS-1</td><td>-1385.932271</td><td>+43.3</td><td>-1385.907088</td><td>+42.2</td><td>-1385.89328</td><td>+40.4</td></tr><tr><td>Oxal_G_2ndS-2</td><td>-1385.924520</td><td>+63.6</td><td>-1385.902010</td><td>+55.6</td><td>-1385.984858</td><td>+52.1</td></tr><tr><td>Oxal_G_2ndS-3</td><td>-1385.919422</td><td>+77.0</td><td>-1385.894041</td><td>+76.5</td><td>-1385.976986</td><td>+72.8</td></tr><tr><td>Oxal_G_2ndS-4</td><td>-1385.904745</td><td>+115.5</td><td>-1385.878897</td><td>+116.2</td><td>-1385.963598</td><td>+107.9</td></tr></table>

<footnote>* For more details, go to reference 10</footnote>
<table><caption>**Table S2.** Experimental spectrum of the [OxaliPt+H+A]$^+$ complex and computed vibrational modes for the lowest-energy « second shell » structures **Oxal_2ndS-1**, **Oxal_2ndS-2** and **Oxal_2ndS-3**</caption><thead><tr><th colspan="2">Wavenumber (cm<sup>-1</sup>)</th><th colspan="2">Vibrational mode</th></tr><tr><th>IRMPD</th><th colspan="2">Calculated<sup>a</sup></th><th></th></tr><tr><th></th><th colspan="3">Fingerprint range (FEL)</th></tr><tr><th></th><th>Oxal_2ndS-1</th><th>Oxal_2ndS-2</th><th>Oxal_2ndS-3</th></tr></thead><tbody><tr><td rowspan="2">1140</td><td></td><td>1039 (42)</td><td>twist NH<sub>2</sub> (DACH) + β CH (DACH)</td></tr><tr><td>1140 (124)</td><td>1140 (123)</td><td>wag NH<sub>2</sub> (DACH) + β CH (DACH)</td></tr><tr><td>1172</td><td>1173 (102)</td><td></td><td>β H (A) + Rock NH<sub>2</sub> (A) + σ N1-C2</td></tr><tr><td rowspan="2">1252</td><td></td><td>1225 (49)</td><td>β H (A) + deform Ring A</td></tr><tr><td></td><td></td><td>σ C-O(Pt)</td></tr><tr><td rowspan="2">1297</td><td></td><td>1275 (126)</td><td>σ N7C5 + β H (A)</td></tr><tr><td></td><td></td><td>def Ring A + β H (A)</td></tr><tr><td rowspan="8">1388 + 1441 (1338-1556)</td><td>1326 (41)</td><td></td><td>β CH (A) + def Ring A</td></tr><tr><td></td><td>1354 (150)</td><td>β CH (DACH)</td></tr><tr><td>1367 (216)</td><td>1356 (445)</td><td>σ C8-N9 + β N9H</td></tr><tr><td>1371 (461)</td><td>1372 (275)</td><td>σ C-C (oxa) + β N9-H</td></tr><tr><td></td><td>1385 (56)</td><td>β N3-H + σ C4-C5</td></tr><tr><td>1410 (61)</td><td></td><td>σ C4-N9 + σ C8-N7</td></tr><tr><td></td><td>1441 (57)</td><td>Def Ring A (σ N1-C6 and σ N9-C4)</td></tr><tr><td>1448 (174)</td><td></td><td>β N1-H + σ C6-NH2</td></tr><tr><td rowspan="10">1640 + 1720 (1600-1790)</td><td></td><td></td><td>def Ring A (σ C6-NH2) + β H (A)</td></tr><tr><td></td><td></td><td>Sciss NH2 (A) + σ C6-C5</td></tr><tr><td>1604 (70)</td><td>1603 (73)</td><td>Sciss NH2 (DACH)</td></tr><tr><td>1612 (290)</td><td></td><td>Sciss NH2 (A) + def Ring A (σ C6-C5 and σ N3-C2)</td></tr><tr><td></td><td>1626 (85)</td><td>σ N3-C4 + H (A)</td></tr><tr><td></td><td>1645 (1240)</td><td>Sciss NH2 (A)</td></tr><tr><td></td><td></td><td>Sciss NH2 (A) + def Ring A (σ C6-NH2)</td></tr><tr><td></td><td>1689 (344)</td><td>σ C=O (Oxalate) + β N7-H involved in the same H Bonding</td></tr><tr><td></td><td></td><td>β N3-H + σ C=O (Oxalate) involved in the same H Bonding</td></tr><tr><td>1705 (773)</td><td></td><td>σ C=O (Oxalate) + β N1-H involved in the same H Bonding + σ C6-NH2</td></tr><tr><td>1724 (1710)</td><td>1722 (1625)</td><td>σ C=O Oxalate free</td></tr><tr><th colspan="2">X-H stretch range (OPO)</th><th colspan="2"></th></tr><tr><td>2958</td><td>2953 (19)</td><td>2953 (20)</td><td>σ CH sym (DACH)</td></tr><tr><td>2977</td><td>2955 (24)</td><td>2955 (23)</td><td>σ CH asym (DACH)</td></tr><tr><td>2995-3049</td><td></td><td></td><td>2984 (2387)</td><td>σ N7-H (H bonding with C=O)</td></tr><tr><td rowspan="2">3111-3261</td><td rowspan="2">3234 (1855)</td><td></td><td>σ NH2 asym of A (H bonding with C=O)</td></tr><tr><td></td><td>σ C8H</td></tr><tr><td rowspan="2">3290</td><td rowspan="2">3300 (30)</td><td>3299 (86)</td><td>σ NH2 sym (DACH)</td></tr><tr><td>3300 (56)</td><td>σ NH<sub>2</sub> sym (DACH)</td></tr><tr><td>3321</td><td></td><td>3302 (1119)</td><td>σ N9-H (H-bonded)</td></tr><tr><td rowspan="3">3345*</td><td rowspan="3">3361 (32)</td><td>3358 (672)</td><td>σ NH2 asym of A (H bonding with C=O)</td></tr><tr><td>3359 (46)</td><td>σ NH2 asym (DACH)</td></tr><tr><td>3361 (33)</td><td>σ NH2 asym (DACH)</td></tr><tr><td>3428-3442</td><td></td><td>3430 (196)</td><td>σ NH2 sym of A</td></tr><tr><td>3491 (3471-3512)</td><td>3473 (142)</td><td></td><td>3471 (166)</td><td>σ N9-H</td></tr><tr><td>3553</td><td>3498 (206)</td><td></td><td>3520 (218)</td><td>σ NH2 asym of A (H free)</td></tr><tr><td></td><td></td><td>3554 (88)</td><td>σ NH2 asym of A</td></tr></tbody></table>

[a] Vibrational frequencies calculated at the B3LYP/6-311++G(d,p) level of theory are scaled by a factor of 0.974 and 0.957 in the fingerprint and X-H stretch range respectively. The computed intensities (km mol⁻¹) are given in parenthesis. Bands with intensity lower than 40 km mol⁻¹ are not reported in the fingerprint range. [b] β = bending; σ = stretching; Rock= rocking; Twist = twisting; Wag = wagging; Sciss: Scissoring, A = adenine, DACH ((1,2 diamino-cyclohexane), the numbering of the atoms follows Figure 1 of adenine.
<table><caption>**Table S3.** Experimental spectrum of the [CarboPt+H+A]$^+$ complex and computed vibrational modes for the lowest-energy « second shell » structures **Carbo_2ndS-1**, **Carbo_2ndS-2** and **Carbo_2ndS-4**.</caption><thead><tr><th colspan="2">IRMPD</th><th colspan="3">Wavenumber (cm<sup>-1</sup>)</th><th>Vibrational mode</th></tr><tr><th colspan="2"></th><th colspan="3">Calculated<sup>a</sup></th><th></th></tr><tr><th colspan="2"></th><th colspan="3">Fingerprint range (FEL)</th><th></th></tr><tr><th></th><th>Carbo_2ndS-1</th><th>Carbo_2ndS-2</th><th>Carbo_2ndS-4</th><th></th><th></th></tr></thead><tbody><tr><td>1097</td><td>1096 (69)</td><td>1098 (58)</td><td>1099 (58)</td><td>σ C-C cyclobutane ring</td><td></td></tr><tr><td>1288</td><td>1289 (64)</td><td></td><td></td><td>σ N7-C5 (def ring of A)</td><td></td></tr><tr><td rowspan="2">1288 (1255-1305)</td><td>1300 (130)</td><td>1297 (137)</td><td>1286 (167)</td><td>NH<sub>3</sub> umbrella mode</td><td></td></tr><tr><td>1304 (153)</td><td>1300 (152)</td><td>1301 (128)</td><td>NH<sub>3</sub> umbrella mode</td><td></td></tr><tr><td rowspan="6">1369 (1330-1408)</td><td></td><td>1329 (40)</td><td>1335 (54)</td><td>β C2-H</td><td></td></tr><tr><td></td><td>1343 (692)</td><td>1348 (653)</td><td>σ C-O-Pt</td><td></td></tr><tr><td></td><td>1345 (541)</td><td></td><td>Combined β C2-H + σ C-O-Pt</td><td></td></tr><tr><td></td><td>1348 (224)</td><td></td><td>β C2-H</td><td></td></tr><tr><td></td><td>1380 (56)</td><td>1375 (66)</td><td>Def ring (A) + β H (A)</td><td></td></tr><tr><td></td><td>1408 (49)</td><td></td><td>β H (A)</td><td></td></tr><tr><td></td><td></td><td>1410 (61)</td><td>1410 (72)</td><td>σ N9-C4</td><td></td></tr><tr><td>1422</td><td>1452 (51)</td><td></td><td></td><td>σ N1-C6 + β C-H Adenine</td><td></td></tr><tr><td rowspan="5">1611</td><td></td><td></td><td>1460 (90)</td><td>σ C4-C5 + β C-H Adenine</td><td></td></tr><tr><td></td><td></td><td>1583 (219)</td><td>NH<sub>2</sub> sciss + σ C5-C6</td><td></td></tr><tr><td></td><td>1590 (143)</td><td></td><td>β H (N1 and C2) + σ C2-N3</td><td></td></tr><tr><td></td><td></td><td>1606 (145)</td><td>sciss NH<sub>2</sub> (A) + (NH<sub>3</sub>)</td><td></td></tr><tr><td>1615 (107)</td><td></td><td>1610 (67)</td><td>sciss NH<sub>2</sub> of NH<sub>3</sub></td><td></td></tr><tr><td>1617 (75)</td><td></td><td></td><td>sciss NH<sub>2</sub> of NH<sub>3</sub></td><td></td></tr><tr><td rowspan="7">1675 (1622-1725)</td><td></td><td></td><td>1627 (103)</td><td>σ C=O (H-bonded with N7H) + β N7-H</td><td></td></tr><tr><td></td><td>1636 (51)</td><td>1633 (51)</td><td>1634 (48)</td><td>sciss NH<sub>2</sub> of NH<sub>3</sub></td><td></td></tr><tr><td></td><td>1637 (65)</td><td></td><td></td><td>sciss NH<sub>2</sub> (A) + β H N1</td><td></td></tr><tr><td></td><td>1637 (253)</td><td></td><td></td><td>σ N3-C4 + β N3-H</td><td></td></tr><tr><td></td><td>1645 (1642)</td><td></td><td>1646 (1492)</td><td>sciss NH<sub>2</sub> (A) + σ C6-NH<sub>2</sub></td><td></td></tr><tr><td></td><td>1666 (642)</td><td></td><td></td><td>Combined σ C=O(O)</td><td></td></tr><tr><td></td><td></td><td>1671 (1472)</td><td></td><td>Combined σ C=O(O)</td><td></td></tr><tr><td></td><td></td><td>1686 (535)</td><td></td><td>σ C6-NH<sub>2</sub> + β N1-H</td><td></td></tr><tr><td></td><td></td><td></td><td>1690 (536)</td><td>σ C=O (H-bonded with NH<sub>2</sub>) + sciss NH<sub>2</sub> (A)</td><td></td></tr><tr><th colspan="2"></th><th colspan="3">X-H stretch range (OPO)</th><th></th></tr><tr><td>3369</td><td>3364 (32)</td><td>3364 (37)</td><td>3362 (46)</td><td>σ NH<sub>3</sub> (2H) asym (one NH<sub>3</sub>)</td><td></td></tr><tr><td></td><td>3365 (76)</td><td>3366 (71)</td><td>3367 (58)</td><td>σ NH<sub>3</sub> (2H) asym (one NH<sub>3</sub>)</td><td></td></tr><tr><td rowspan="4">3398</td><td></td><td>3393 (9)</td><td>3396 (82)</td><td></td><td>σ NH<sub>3</sub> (2H) asym both NH<sub>3</sub></td><td></td></tr><tr><td></td><td>3394 (77)</td><td></td><td></td><td>σ NH<sub>3</sub> (2H) sym both NH<sub>3</sub></td><td></td></tr><tr><td></td><td></td><td>3394 (15)</td><td>σ NH<sub>3</sub> (2H) asym (one NH<sub>3</sub>)</td><td></td></tr><tr><td></td><td></td><td>3395 (70)</td><td>σ NH<sub>3</sub> (2H) sym both NH<sub>3</sub></td><td></td></tr><tr><td>3426 - 3440</td><td>3428 (209)</td><td></td><td></td><td>σ NH<sub>2</sub> sym of A</td><td></td></tr><tr><td rowspan="2">3477</td><td></td><td>3470 (142)</td><td></td><td></td><td>σ NH<sub>2</sub> Of A (H free)</td><td></td></tr><tr><td></td><td>3471 (149)</td><td>3467 (181)</td><td></td><td>σ N9-H</td><td></td></tr><tr><td>3491</td><td></td><td></td><td>3487 (173)</td><td>σ NH<sub>2</sub> asym of A (H free)</td><td></td></tr><tr><td>3554</td><td>3551 (90)</td><td></td><td></td><td>σ NH<sub>2</sub> asym of A</td><td></td></tr></tbody></table>

[a]Vibrational frequencies calculated at the B3LYP/6-311++G(d,p) level of theory are scaled by a factor of 0.974 and 0.957 in the fingerprint and X-H stretch range respectively. The computed intensities (km mol⁻¹) are given in parenthesis. Bands with intensity lower than 40 km mol⁻¹ are not reported in the fingerprint range. [b] β = bending; σ = stretching; sciss= scissoring; A = adenine; the numbering of the atoms follows Figure 1.
Cartesian coordinates of the various computed structures in the xyz format

[CarboPt+H+A]$^+$ complex

41

Carbo_N1-1

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.10979550</td></tr><tr><td>N</td><td>2.08972849</td><td>0.00000000</td><td>-0.18324569</td></tr><tr><td>H</td><td>2.54825487</td><td>0.78795506</td><td>0.27078578</td></tr><tr><td>H</td><td>2.31104584</td><td>0.06669097</td><td>-1.19336019</td></tr><tr><td>H</td><td>2.52781700</td><td>-0.85299321</td><td>0.16018446</td></tr><tr><td>H</td><td>0.53442499</td><td>-0.76501941</td><td>2.51956152</td></tr><tr><td>H</td><td>-0.95361264</td><td>-0.08382522</td><td>2.46120285</td></tr><tr><td>H</td><td>0.37267888</td><td>0.87154433</td><td>2.48521375</td></tr><tr><td>O</td><td>0.04803667</td><td>-0.05919170</td><td>-2.02634550</td></tr><tr><td>C</td><td>0.19495945</td><td>1.06664641</td><td>-2.67369622</td></tr><tr><td>O</td><td>-0.01451910</td><td>2.18216715</td><td>-2.21065353</td></tr><tr><td>C</td><td>2.14259737</td><td>0.37009597</td><td>-4.00703487</td></tr><tr><td>O</td><td>2.79288273</td><td>0.24020829</td><td>-2.98515174</td></tr><tr><td>O</td><td>2.67056090</td><td>0.11147734</td><td>-5.20786108</td></tr><tr><td>C</td><td>0.71058650</td><td>0.85247583</td><td>-4.09854231</td></tr><tr><td>C</td><td>-0.27427605</td><td>0.01669610</td><td>-4.99502780</td></tr><tr><td>C</td><td>0.44342968</td><td>2.06985445</td><td>-5.04580953</td></tr><tr><td>C</td><td>-0.80414021</td><td>1.33916656</td><td>-5.60529073</td></tr><tr><td>H</td><td>-0.96943052</td><td>-0.62273533</td><td>-4.45265019</td></tr><tr><td>H</td><td>0.27645632</td><td>-0.58194092</td><td>-5.71960271</td></tr><tr><td>H</td><td>0.29439531</td><td>3.01546728</td><td>-4.52851897</td></tr><tr><td>H</td><td>1.23220892</td><td>2.17156839</td><td>-5.79020134</td></tr><tr><td>H</td><td>-1.72619610</td><td>1.67689138</td><td>-5.12836596</td></tr><tr><td>H</td><td>-0.94331819</td><td>1.35876246</td><td>-6.68562619</td></tr><tr><td>H</td><td>-6.74616782</td><td>-0.84336753</td><td>0.47364334</td></tr><tr><td>N</td><td>-6.06248328</td><td>-0.11919803</td><td>0.30533758</td></tr><tr><td>C</td><td>-6.30321671</td><td>1.21682451</td><td>0.05402885</td></tr><tr><td>H</td><td>-7.30554544</td><td>1.61742825</td><td>0.03200465</td></tr><tr><td>N</td><td>-5.20887840</td><td>1.90667587</td><td>-0.14650758</td></tr><tr><td>C</td><td>-4.20079794</td><td>0.98017340</td><td>-0.01725093</td></tr><tr><td>C</td><td>-2.80458918</td><td>1.12259009</td><td>-0.15338990</td></tr><tr><td>N</td><td>-2.06566395</td><td>-0.01320633</td><td>0.05003086</td></tr><tr><td>C</td><td>-2.69817260</td><td>-1.20701584</td><td>0.29491604</td></tr><tr><td>N</td><td>-3.98610823</td><td>-1.41135863</td><td>0.41590620</td></tr><tr><td>C</td><td>-4.70570637</td><td>-0.28744658</td><td>0.26053256</td></tr><tr><td>N</td><td>-2.22764771</td><td>2.29283714</td><td>-0.43639308</td></tr><tr><td>H</td><td>-2.86173719</td><td>3.05489616</td><td>-0.63600213</td></tr><tr><td>H</td><td>-1.30644613</td><td>2.32080254</td><td>-0.89157143</td></tr><tr><td>H</td><td>-2.03816163</td><td>-2.06051718</td><td>0.39174915</td></tr><tr><td>H</td><td>3.59027501</td><td>-0.16634393</td><td>-5.07595733</td></tr></table>
41

Carbo_N1-2

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.10481469</td></tr><tr><td>N</td><td>2.09017768</td><td>0.00000000</td><td>-0.04803230</td></tr><tr><td>H</td><td>2.52826371</td><td>0.77187641</td><td>0.45026212</td></tr><tr><td>H</td><td>2.30052928</td><td>0.10267911</td><td>-1.07150952</td></tr><tr><td>H</td><td>2.50686571</td><td>-0.86871585</td><td>0.28080734</td></tr><tr><td>H</td><td>0.47563008</td><td>0.81970842</td><td>2.48077420</td></tr><tr><td>H</td><td>0.44270961</td><td>-0.82382118</td><td>2.51112608</td></tr><tr><td>H</td><td>-0.95497615</td><td>0.03146224</td><td>2.46139571</td></tr><tr><td>O</td><td>-0.19604585</td><td>0.08346509</td><td>-2.02424303</td></tr><tr><td>C</td><td>0.74670258</td><td>0.27827266</td><td>-2.90518087</td></tr><tr><td>O</td><td>1.95468452</td><td>0.27683121</td><td>-2.68334496</td></tr><tr><td>C</td><td>-0.45292711</td><td>1.89298118</td><td>-4.34435846</td></tr><tr><td>O</td><td>-0.81071448</td><td>2.25181345</td><td>-5.58708277</td></tr><tr><td>O</td><td>-0.65517205</td><td>2.60917042</td><td>-3.38587756</td></tr><tr><td>C</td><td>0.20040525</td><td>0.52582448</td><td>-4.31513981</td></tr><tr><td>C</td><td>1.23568465</td><td>0.19614853</td><td>-5.43970971</td></tr><tr><td>C</td><td>-0.67310240</td><td>-0.66927741</td><td>-4.85522986</td></tr><tr><td>C</td><td>0.55921154</td><td>-1.18395287</td><td>-5.64052670</td></tr><tr><td>H</td><td>2.27427397</td><td>0.21271915</td><td>-5.11640191</td></tr><tr><td>H</td><td>1.10314347</td><td>0.85197401</td><td>-6.29850619</td></tr><tr><td>H</td><td>-1.10805250</td><td>-1.31176139</td><td>-4.09075092</td></tr><tr><td>H</td><td>-1.46158593</td><td>-0.30570569</td><td>-5.51411336</td></tr><tr><td>H</td><td>1.08371266</td><td>-1.98187180</td><td>-5.11142634</td></tr><tr><td>H</td><td>0.38563847</td><td>-1.50296017</td><td>-6.66772620</td></tr><tr><td>H</td><td>-6.75155421</td><td>-0.81804048</td><td>0.56754616</td></tr><tr><td>N</td><td>-6.07444205</td><td>-0.14857149</td><td>0.23062547</td></tr><tr><td>C</td><td>-6.32842317</td><td>1.07510348</td><td>-0.35602289</td></tr><tr><td>H</td><td>-7.33547891</td><td>1.43953876</td><td>-0.49276716</td></tr><tr><td>N</td><td>-5.23995738</td><td>1.70982676</td><td>-0.71121608</td></tr><tr><td>C</td><td>-4.22214391</td><td>0.86488107</td><td>-0.33586097</td></tr><tr><td>C</td><td>-2.82582582</td><td>0.99489754</td><td>-0.48470633</td></tr><tr><td>N</td><td>-2.07320082</td><td>-0.03517418</td><td>0.01272000</td></tr><tr><td>C</td><td>-2.69500675</td><td>-1.13956305</td><td>0.53889055</td></tr><tr><td>N</td><td>-3.98125055</td><td>-1.33294056</td><td>0.69187135</td></tr><tr><td>C</td><td>-4.71497068</td><td>-0.29842951</td><td>0.24867929</td></tr><tr><td>N</td><td>-2.27450202</td><td>2.07372749</td><td>-1.04449610</td></tr><tr><td>H</td><td>-2.92186509</td><td>2.74711073</td><td>-1.43120534</td></tr><tr><td>H</td><td>-2.02738383</td><td>-1.93389112</td><td>0.85146283</td></tr><tr><td>H</td><td>-1.37012719</td><td>2.02529104</td><td>-1.50586380</td></tr><tr><td>H</td><td>-1.21477278</td><td>3.13145715</td><td>-5.53361519</td></tr></table>
41

Carbo_N1-3

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.10736333</td></tr><tr><td>N</td><td>2.08879617</td><td>0.00000000</td><td>-0.16958137</td></tr><tr><td>H</td><td>2.55657684</td><td>0.74777876</td><td>0.33942636</td></tr><tr><td>H</td><td>2.31946532</td><td>0.13149617</td><td>-1.17207264</td></tr><tr><td>H</td><td>2.51324037</td><td>-0.88080734</td><td>0.11661976</td></tr><tr><td>H</td><td>0.54652499</td><td>-0.75721809</td><td>2.51580529</td></tr><tr><td>H</td><td>-0.95148758</td><td>-0.09754380</td><td>2.46094649</td></tr><tr><td>H</td><td>0.36116261</td><td>0.87691425</td><td>2.48177231</td></tr><tr><td>O</td><td>0.05273435</td><td>-0.05872884</td><td>-2.02893398</td></tr><tr><td>C</td><td>0.18452050</td><td>1.06492653</td><td>-2.67867705</td></tr><tr><td>O</td><td>-0.04757090</td><td>2.18111548</td><td>-2.22959597</td></tr><tr><td>C</td><td>2.20699493</td><td>0.50607726</td><td>-3.96513891</td></tr><tr><td>O</td><td>2.79586511</td><td>0.40271160</td><td>-2.91120423</td></tr><tr><td>O</td><td>2.88945182</td><td>0.31187987</td><td>-5.10150374</td></tr><tr><td>C</td><td>0.72775133</td><td>0.85811604</td><td>-4.09793643</td></tr><tr><td>C</td><td>-0.17351670</td><td>-0.09038492</td><td>-4.96807126</td></tr><tr><td>C</td><td>0.34000880</td><td>2.02260227</td><td>-5.06729522</td></tr><tr><td>C</td><td>-0.83528757</td><td>1.16186583</td><td>-5.59958084</td></tr><tr><td>H</td><td>-0.79608225</td><td>-0.78594577</td><td>-4.40827721</td></tr><tr><td>H</td><td>0.41278850</td><td>-0.66346104</td><td>-5.69067926</td></tr><tr><td>H</td><td>0.10815544</td><td>2.96215241</td><td>-4.57027438</td></tr><tr><td>H</td><td>1.10290719</td><td>2.20901051</td><td>-5.82727049</td></tr><tr><td>H</td><td>-1.77863708</td><td>1.41700843</td><td>-5.11402485</td></tr><tr><td>H</td><td>-0.99438438</td><td>1.14767360</td><td>-6.67748834</td></tr><tr><td>H</td><td>-6.74401193</td><td>-0.85660463</td><td>0.49668200</td></tr><tr><td>N</td><td>-6.06232678</td><td>-0.13042486</td><td>0.32875104</td></tr><tr><td>C</td><td>-6.30630064</td><td>1.20738076</td><td>0.09038882</td></tr><tr><td>H</td><td>-7.30921891</td><td>1.60697002</td><td>0.07881892</td></tr><tr><td>N</td><td>-5.21418018</td><td>1.90020427</td><td>-0.11215189</td></tr><tr><td>C</td><td>-4.20412730</td><td>0.97390787</td><td>0.00273224</td></tr><tr><td>C</td><td>-2.80905327</td><td>1.11889860</td><td>-0.14081203</td></tr><tr><td>N</td><td>-2.06725748</td><td>-0.01724693</td><td>0.04835862</td></tr><tr><td>C</td><td>-2.69671711</td><td>-1.21386556</td><td>0.28719967</td></tr><tr><td>N</td><td>-3.98374200</td><td>-1.42088039</td><td>0.41440612</td></tr><tr><td>C</td><td>-4.70569908</td><td>-0.29667317</td><td>0.27351060</td></tr><tr><td>N</td><td>-2.23456899</td><td>2.29222446</td><td>-0.41753858</td></tr><tr><td>H</td><td>-2.87028472</td><td>3.05587942</td><td>-0.60543622</td></tr><tr><td>H</td><td>-1.31852816</td><td>2.32270205</td><td>-0.88185060</td></tr><tr><td>H</td><td>-2.03506440</td><td>-2.06726312</td><td>0.37341451</td></tr><tr><td>H</td><td>2.32918082</td><td>0.43635713</td><td>-5.87764221</td></tr></table>
41
Carbo_N1-4

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.07022954</td></tr><tr><td>N</td><td>2.09086728</td><td>0.00000000</td><td>-0.22563030</td></tr><tr><td>H</td><td>2.62695509</td><td>0.39266386</td><td>0.54571235</td></tr><tr><td>H</td><td>2.29051785</td><td>0.56995617</td><td>-1.05247912</td></tr><tr><td>H</td><td>2.44591660</td><td>-0.93900462</td><td>-0.40292178</td></tr><tr><td>H</td><td>-0.58149840</td><td>0.80465483</td><td>2.33886909</td></tr><tr><td>H</td><td>0.90845859</td><td>0.10280302</td><td>2.51754371</td></tr><tr><td>H</td><td>-0.42991489</td><td>-0.84470542</td><td>2.44544312</td></tr><tr><td>O</td><td>-0.17924464</td><td>0.14382182</td><td>-2.08219968</td></tr><tr><td>C</td><td>0.10414158</td><td>1.23562133</td><td>-2.63719358</td></tr><tr><td>O</td><td>1.38010986</td><td>1.61796933</td><td>-2.59758623</td></tr><tr><td>C</td><td>-1.50371427</td><td>2.85131912</td><td>-1.88265052</td></tr><tr><td>O</td><td>-2.64990966</td><td>3.24938530</td><td>-1.96010508</td></tr><tr><td>O</td><td>-0.67363580</td><td>2.89093719</td><td>-0.92235178</td></tr><tr><td>C</td><td>-0.91961472</td><td>2.10814363</td><td>-3.21496795</td></tr><tr><td>C</td><td>-0.53846558</td><td>3.05721910</td><td>-4.39546254</td></tr><tr><td>C</td><td>-1.98129387</td><td>1.43583094</td><td>-4.12904390</td></tr><tr><td>C</td><td>-1.36438804</td><td>2.15877860</td><td>-5.35542607</td></tr><tr><td>H</td><td>0.52227950</td><td>3.18229038</td><td>-4.63962112</td></tr><tr><td>H</td><td>-0.97686978</td><td>4.04488729</td><td>-4.25354352</td></tr><tr><td>H</td><td>-1.99289767</td><td>0.34601828</td><td>-4.13962640</td></tr><tr><td>H</td><td>-2.96604814</td><td>1.81630245</td><td>-3.85962718</td></tr><tr><td>H</td><td>-0.73266809</td><td>1.50329208</td><td>-5.95784799</td></tr><tr><td>H</td><td>-2.06025652</td><td>2.67742308</td><td>-6.01399385</td></tr><tr><td>H</td><td>-6.72568020</td><td>-0.95168066</td><td>0.29091561</td></tr><tr><td>N</td><td>-6.01808770</td><td>-0.29165737</td><td>0.58101683</td></tr><tr><td>C</td><td>-6.20752171</td><td>0.88774686</td><td>1.27688521</td></tr><tr><td>H</td><td>-7.18879952</td><td>1.20122442</td><td>1.60051307</td></tr><tr><td>N</td><td>-5.09810324</td><td>1.54797354</td><td>1.48443069</td></tr><tr><td>C</td><td>-4.12934133</td><td>0.76619948</td><td>0.89997025</td></tr><tr><td>C</td><td>-2.75083629</td><td>0.97393631</td><td>0.75391361</td></tr><tr><td>N</td><td>-2.05736989</td><td>-0.02301316</td><td>0.12336607</td></tr><tr><td>C</td><td>-2.72017648</td><td>-1.10055884</td><td>-0.40545994</td></tr><tr><td>N</td><td>-4.00796362</td><td>-1.33434143</td><td>-0.33838857</td></tr><tr><td>C</td><td>-4.67878827</td><td>-0.38543019</td><td>0.32939781</td></tr><tr><td>N</td><td>-2.09187488</td><td>2.06067688</td><td>1.23289426</td></tr><tr><td>H</td><td>-2.73527908</td><td>2.74100631</td><td>1.62606639</td></tr><tr><td>H</td><td>-2.09581345</td><td>-1.81644632</td><td>-0.92448913</td></tr><tr><td>H</td><td>-1.44454678</td><td>2.50221698</td><td>0.52515702</td></tr><tr><td>H</td><td>1.47022987</td><td>2.50634033</td><td>-2.97568289</td></tr></table>
41
Carbo_N3-1

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.10689589</td></tr><tr><td>N</td><td>2.09079027</td><td>0.00000000</td><td>-0.16817309</td></tr><tr><td>H</td><td>2.54237278</td><td>0.80668707</td><td>0.25932796</td></tr><tr><td>H</td><td>2.32240976</td><td>0.02921378</td><td>-1.17805928</td></tr><tr><td>H</td><td>2.52988213</td><td>-0.83702803</td><td>0.21147481</td></tr><tr><td>H</td><td>0.43196595</td><td>-0.83119654</td><td>2.50951486</td></tr><tr><td>H</td><td>-0.95625157</td><td>0.03797002</td><td>2.45994378</td></tr><tr><td>H</td><td>0.48246077</td><td>0.81230354</td><td>2.48967632</td></tr><tr><td>O</td><td>0.06258107</td><td>-0.07799007</td><td>-2.02833027</td></tr><tr><td>C</td><td>0.22824508</td><td>1.01115049</td><td>-2.72668897</td></tr><tr><td>O</td><td>0.00056787</td><td>2.15238681</td><td>-2.33405684</td></tr><tr><td>C</td><td>2.19523198</td><td>0.22033869</td><td>-3.98944045</td></tr><tr><td>O</td><td>2.82784406</td><td>0.12849312</td><td>-2.95239283</td></tr><tr><td>O</td><td>2.73638411</td><td>-0.10438801</td><td>-5.16764451</td></tr><tr><td>C</td><td>0.77458944</td><td>0.72376378</td><td>-4.12777898</td></tr><tr><td>C</td><td>-0.20930113</td><td>-0.13548200</td><td>-5.00475211</td></tr><tr><td>C</td><td>0.54918989</td><td>1.89926355</td><td>-5.13717251</td></tr><tr><td>C</td><td>-0.69989806</td><td>1.16551108</td><td>-5.68906862</td></tr><tr><td>H</td><td>-0.92820891</td><td>-0.73485818</td><td>-4.44781880</td></tr><tr><td>H</td><td>0.34438409</td><td>-0.77891308</td><td>-5.68732118</td></tr><tr><td>H</td><td>0.40779418</td><td>2.87114865</td><td>-4.66881150</td></tr><tr><td>H</td><td>1.35496873</td><td>1.95135989</td><td>-5.86825486</td></tr><tr><td>H</td><td>-1.62620691</td><td>1.54188592</td><td>-5.25085692</td></tr><tr><td>H</td><td>-0.81473898</td><td>1.13547183</td><td>-6.77195481</td></tr><tr><td>H</td><td>-1.46769259</td><td>2.41191432</td><td>-1.35703412</td></tr><tr><td>N</td><td>-2.41472420</td><td>2.22154881</td><td>-0.99220711</td></tr><tr><td>C</td><td>-3.58155733</td><td>2.91404828</td><td>-1.25476734</td></tr><tr><td>H</td><td>-3.56184475</td><td>3.87853442</td><td>-1.73929033</td></tr><tr><td>N</td><td>-4.66117076</td><td>2.28792991</td><td>-0.86072175</td></tr><tr><td>C</td><td>-4.19234889</td><td>1.10979000</td><td>-0.32691562</td></tr><tr><td>C</td><td>-4.85653757</td><td>-0.00106380</td><td>0.23262859</td></tr><tr><td>N</td><td>-4.11177112</td><td>-1.05346605</td><td>0.64913976</td></tr><tr><td>C</td><td>-2.80118479</td><td>-1.00763140</td><td>0.53752987</td></tr><tr><td>N</td><td>-2.05624964</td><td>0.01302848</td><td>0.04517342</td></tr><tr><td>C</td><td>-2.80023837</td><td>1.05723921</td><td>-0.40642840</td></tr><tr><td>N</td><td>-6.18360813</td><td>-0.06024802</td><td>0.36379892</td></tr><tr><td>H</td><td>-6.75901443</td><td>0.70176445</td><td>0.04116068</td></tr><tr><td>H</td><td>-6.60969395</td><td>-0.89122176</td><td>0.74277178</td></tr><tr><td>H</td><td>-2.24711724</td><td>-1.87962846</td><td>0.86684095</td></tr><tr><td>H</td><td>3.64899870</td><td>-0.39156440</td><td>-5.00885449</td></tr></table>
41

Carbo_N3-2

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.10417718</td></tr><tr><td>N</td><td>2.08978741</td><td>0.00000000</td><td>-0.15407581</td></tr><tr><td>H</td><td>2.55266585</td><td>0.75609360</td><td>0.34710272</td></tr><tr><td>H</td><td>2.33053600</td><td>0.11557023</td><td>-1.15643173</td></tr><tr><td>H</td><td>2.51350050</td><td>-0.87546093</td><td>0.14945570</td></tr><tr><td>H</td><td>0.44644301</td><td>-0.82399145</td><td>2.50594251</td></tr><tr><td>H</td><td>-0.95559959</td><td>0.02335098</td><td>2.46012956</td></tr><tr><td>H</td><td>0.47102886</td><td>0.82026261</td><td>2.48450116</td></tr><tr><td>O</td><td>0.06933562</td><td>-0.07473401</td><td>-2.03079030</td></tr><tr><td>C</td><td>0.21771304</td><td>1.01139499</td><td>-2.73341836</td></tr><tr><td>O</td><td>-0.03179114</td><td>2.15283547</td><td>-2.35728547</td></tr><tr><td>C</td><td>2.26785983</td><td>0.37862944</td><td>-3.94884527</td></tr><tr><td>O</td><td>2.83616138</td><td>0.32682193</td><td>-2.87976123</td></tr><tr><td>O</td><td>2.97129415</td><td>0.12372943</td><td>-5.05946863</td></tr><tr><td>C</td><td>0.79356068</td><td>0.72937109</td><td>-4.12783867</td></tr><tr><td>C</td><td>-0.09334915</td><td>-0.26270075</td><td>-4.96513540</td></tr><tr><td>C</td><td>0.43230811</td><td>1.84034271</td><td>-5.16787274</td></tr><tr><td>C</td><td>-0.73129553</td><td>0.95423098</td><td>-5.68403477</td></tr><tr><td>H</td><td>-0.73431867</td><td>-0.92101673</td><td>-4.38172905</td></tr><tr><td>H</td><td>0.50640603</td><td>-0.88041612</td><td>-5.63801248</td></tr><tr><td>H</td><td>0.19095238</td><td>2.80543698</td><td>-4.72767371</td></tr><tr><td>H</td><td>1.21467709</td><td>1.98617728</td><td>-5.91683939</td></tr><tr><td>H</td><td>-1.68831587</td><td>1.23770265</td><td>-5.24294270</td></tr><tr><td>H</td><td>-0.85855218</td><td>0.87969498</td><td>-6.76363884</td></tr><tr><td>H</td><td>-1.47305328</td><td>2.42692094</td><td>-1.33366199</td></tr><tr><td>N</td><td>-2.41465281</td><td>2.24023923</td><td>-0.95451323</td></tr><tr><td>C</td><td>-3.57994985</td><td>2.94498945</td><td>-1.19053303</td></tr><tr><td>H</td><td>-3.55984768</td><td>3.91724952</td><td>-1.65931270</td></tr><tr><td>N</td><td>-4.65865715</td><td>2.32001914</td><td>-0.79240537</td></tr><tr><td>C</td><td>-4.19132977</td><td>1.13009990</td><td>-0.28376819</td></tr><tr><td>C</td><td>-4.85593340</td><td>0.01484923</td><td>0.26668812</td></tr><tr><td>N</td><td>-4.11312373</td><td>-1.04976385</td><td>0.65465543</td></tr><tr><td>C</td><td>-2.80359917</td><td>-1.01051881</td><td>0.52798986</td></tr><tr><td>N</td><td>-2.05791300</td><td>0.01374940</td><td>0.04427362</td></tr><tr><td>C</td><td>-2.80082944</td><td>1.06919495</td><td>-0.38212757</td></tr><tr><td>N</td><td>-6.18135932</td><td>-0.03695387</td><td>0.41568983</td></tr><tr><td>H</td><td>-6.75546824</td><td>0.73594370</td><td>0.11756314</td></tr><tr><td>H</td><td>-6.60809394</td><td>-0.86998354</td><td>0.78942531</td></tr><tr><td>H</td><td>-2.25136219</td><td>-1.89134036</td><td>0.83628713</td></tr><tr><td>H</td><td>2.42756187</td><td>0.20833325</td><td>-5.85257698</td></tr></table>
41

Carbo_N3-3

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.10917660</td></tr><tr><td>N</td><td>2.09399123</td><td>0.00000000</td><td>-0.20523378</td></tr><tr><td>H</td><td>2.53330737</td><td>0.86663776</td><td>0.10175044</td></tr><tr><td>H</td><td>2.28342574</td><td>-0.09087107</td><td>-1.21289576</td></tr><tr><td>H</td><td>2.56547276</td><td>-0.77188403</td><td>0.26279610</td></tr><tr><td>H</td><td>0.42684579</td><td>-0.83264437</td><td>2.51433149</td></tr><tr><td>H</td><td>-0.95741792</td><td>0.04133149</td><td>2.45904553</td></tr><tr><td>H</td><td>0.48362600</td><td>0.81084095</td><td>2.49361342</td></tr><tr><td>O</td><td>0.06286892</td><td>-0.07913514</td><td>-2.02646599</td></tr><tr><td>C</td><td>0.20649703</td><td>1.01609566</td><td>-2.72869410</td></tr><tr><td>O</td><td>0.00096971</td><td>2.15370897</td><td>-2.31376868</td></tr><tr><td>C</td><td>1.77451215</td><td>-0.27165344</td><td>-4.22252044</td></tr><tr><td>O</td><td>2.72006470</td><td>-0.06592964</td><td>-3.23744502</td></tr><tr><td>O</td><td>1.93453493</td><td>-1.10874185</td><td>-5.06289641</td></tr><tr><td>C</td><td>0.63816461</td><td>0.72431555</td><td>-4.16032573</td></tr><tr><td>C</td><td>-0.58372034</td><td>0.40137993</td><td>-5.08464544</td></tr><tr><td>C</td><td>0.87564239</td><td>2.01818375</td><td>-5.01635512</td></tr><tr><td>C</td><td>-0.53895030</td><td>1.85184049</td><td>-5.62828770</td></tr><tr><td>H</td><td>-1.49159613</td><td>0.06654771</td><td>-4.58216621</td></tr><tr><td>H</td><td>-0.29235018</td><td>-0.34202308</td><td>-5.82605954</td></tr><tr><td>H</td><td>1.07209118</td><td>2.91617666</td><td>-4.43416858</td></tr><tr><td>H</td><td>1.66925311</td><td>1.86869788</td><td>-5.74956337</td></tr><tr><td>H</td><td>-1.26950287</td><td>2.50320954</td><td>-5.14675055</td></tr><tr><td>H</td><td>-0.62180500</td><td>1.96912527</td><td>-6.70820285</td></tr><tr><td>H</td><td>-1.47173931</td><td>2.42487194</td><td>-1.32985360</td></tr><tr><td>N</td><td>-2.41668591</td><td>2.22912760</td><td>-0.96514023</td></tr><tr><td>C</td><td>-3.58623052</td><td>2.92020733</td><td>-1.22168936</td></tr><tr><td>H</td><td>-3.56996687</td><td>3.88858018</td><td>-1.69850834</td></tr><tr><td>N</td><td>-4.66299734</td><td>2.28705360</td><td>-0.83212961</td></tr><tr><td>C</td><td>-4.19027996</td><td>1.10619527</td><td>-0.30820885</td></tr><tr><td>C</td><td>-4.85142892</td><td>-0.01209539</td><td>0.24054845</td></tr><tr><td>N</td><td>-4.10301699</td><td>-1.06582516</td><td>0.64833034</td></tr><tr><td>C</td><td>-2.79328456</td><td>-1.01575919</td><td>0.53777798</td></tr><tr><td>N</td><td>-2.05144581</td><td>0.01251747</td><td>0.05461462</td></tr><tr><td>C</td><td>-2.79817340</td><td>1.05888588</td><td>-0.38855249</td></tr><tr><td>N</td><td>-6.17777866</td><td>-0.07750611</td><td>0.36966884</td></tr><tr><td>H</td><td>-6.75612075</td><td>0.68442296</td><td>0.05175951</td></tr><tr><td>H</td><td>-6.60135550</td><td>-0.91441628</td><td>0.73858632</td></tr><tr><td>H</td><td>-2.23636637</td><td>-1.88895349</td><td>0.85890520</td></tr><tr><td>H</td><td>3.46041341</td><td>-0.65130323</td><td>-3.46406269</td></tr></table>
41

Carbo_N7-1

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.11313937</td></tr><tr><td>N</td><td>2.08210576</td><td>0.00000000</td><td>-0.20073875</td></tr><tr><td>H</td><td>2.55407007</td><td>0.75069851</td><td>0.30053689</td></tr><tr><td>H</td><td>2.29473316</td><td>0.13166180</td><td>-1.20667639</td></tr><tr><td>H</td><td>2.51167961</td><td>-0.87979120</td><td>0.08077413</td></tr><tr><td>H</td><td>0.86919376</td><td>-0.30362681</td><td>2.54810686</td></tr><tr><td>H</td><td>-0.73855776</td><td>-0.59601171</td><td>2.48475210</td></tr><tr><td>H</td><td>-0.18836275</td><td>0.94959834</td><td>2.43747587</td></tr><tr><td>O</td><td>0.01837476</td><td>0.02225536</td><td>-2.02402607</td></tr><tr><td>C</td><td>0.15944045</td><td>1.19996254</td><td>-2.58131935</td></tr><tr><td>O</td><td>-0.00709666</td><td>2.27344512</td><td>-2.01846321</td></tr><tr><td>C</td><td>2.07325255</td><td>0.62378779</td><td>-4.00221934</td></tr><tr><td>O</td><td>2.74149164</td><td>0.42390646</td><td>-3.00316478</td></tr><tr><td>O</td><td>2.58248041</td><td>0.46180409</td><td>-5.22746727</td></tr><tr><td>C</td><td>0.63439863</td><td>1.09579284</td><td>-4.03210191</td></tr><tr><td>C</td><td>-0.35959997</td><td>0.31814803</td><td>-4.96800319</td></tr><tr><td>C</td><td>0.33658331</td><td>2.37785109</td><td>-4.87930205</td></tr><tr><td>C</td><td>-0.91251719</td><td>1.67589422</td><td>-5.47146556</td></tr><tr><td>H</td><td>-1.03965537</td><td>-0.36410469</td><td>-4.45961447</td></tr><tr><td>H</td><td>0.18068852</td><td>-0.22274768</td><td>-5.74407803</td></tr><tr><td>H</td><td>0.18564946</td><td>3.27902983</td><td>-4.28838352</td></tr><tr><td>H</td><td>1.11071532</td><td>2.54720566</td><td>-5.62678193</td></tr><tr><td>H</td><td>-1.83033891</td><td>1.96798327</td><td>-4.95776171</td></tr><tr><td>H</td><td>-1.06850251</td><td>1.77257691</td><td>-6.54530714</td></tr><tr><td>H</td><td>-4.92991671</td><td>-1.33466803</td><td>-0.06048192</td></tr><tr><td>N</td><td>-4.13806366</td><td>-0.71122615</td><td>0.01491667</td></tr><tr><td>C</td><td>-2.83313807</td><td>-1.04441322</td><td>-0.12667926</td></tr><tr><td>H</td><td>-2.48954467</td><td>-2.04207857</td><td>-0.34459657</td></tr><tr><td>N</td><td>-2.04815563</td><td>0.01017298</td><td>0.03671043</td></tr><tr><td>C</td><td>-2.89018468</td><td>1.09721976</td><td>0.27660317</td></tr><tr><td>C</td><td>-2.70144537</td><td>2.48677937</td><td>0.47553757</td></tr><tr><td>N</td><td>-3.78451384</td><td>3.21477136</td><td>0.77772068</td></tr><tr><td>C</td><td>-4.99001429</td><td>2.63435155</td><td>0.80771206</td></tr><tr><td>N</td><td>-5.29547888</td><td>1.36023827</td><td>0.54614048</td></tr><tr><td>C</td><td>-4.20969490</td><td>0.64248112</td><td>0.29235501</td></tr><tr><td>N</td><td>-1.49067376</td><td>3.09719864</td><td>0.40261351</td></tr><tr><td>H</td><td>-0.84026587</td><td>2.75446336</td><td>-0.30868476</td></tr><tr><td>H</td><td>-1.55284750</td><td>4.10586479</td><td>0.46563930</td></tr><tr><td>H</td><td>-5.82050870</td><td>3.28472430</td><td>1.06006780</td></tr><tr><td>H</td><td>3.50711881</td><td>0.18496492</td><td>-5.13294122</td></tr></table>
41

Carbo_N7-2

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.10099123</td></tr><tr><td>N</td><td>2.08265095</td><td>0.00000000</td><td>-0.05210626</td></tr><tr><td>H</td><td>2.52201362</td><td>0.75061066</td><td>0.47719969</td></tr><tr><td>H</td><td>2.29723758</td><td>0.14429019</td><td>-1.06924954</td></tr><tr><td>H</td><td>2.49699602</td><td>-0.88294247</td><td>0.24033485</td></tr><tr><td>H</td><td>0.92203858</td><td>-0.12527297</td><td>2.51458004</td></tr><tr><td>H</td><td>-0.60541648</td><td>-0.75742024</td><td>2.45679059</td></tr><tr><td>H</td><td>-0.36344650</td><td>0.88443781</td><td>2.45458065</td></tr><tr><td>O</td><td>-0.17390369</td><td>0.11688420</td><td>-2.02248519</td></tr><tr><td>C</td><td>0.74917370</td><td>0.39776712</td><td>-2.90222786</td></tr><tr><td>O</td><td>1.95946589</td><td>0.41027938</td><td>-2.69473435</td></tr><tr><td>C</td><td>-1.26539675</td><td>0.36795510</td><td>-4.38221362</td></tr><tr><td>O</td><td>-2.21217065</td><td>1.01251769</td><td>-3.98822398</td></tr><tr><td>O</td><td>-1.40075282</td><td>-0.82385860</td><td>-4.98762225</td></tr><tr><td>C</td><td>0.18327693</td><td>0.79158263</td><td>-4.26749501</td></tr><tr><td>C</td><td>0.44567415</td><td>2.32285882</td><td>-4.52993563</td></tr><tr><td>C</td><td>1.15039048</td><td>0.46911757</td><td>-5.45073489</td></tr><tr><td>C</td><td>1.63799432</td><td>1.94071568</td><td>-5.44342827</td></tr><tr><td>H</td><td>0.65873949</td><td>2.93362432</td><td>-3.65220849</td></tr><tr><td>H</td><td>-0.39308605</td><td>2.76559650</td><td>-5.06750531</td></tr><tr><td>H</td><td>1.89449279</td><td>-0.29943718</td><td>-5.24969491</td></tr><tr><td>H</td><td>0.59455625</td><td>0.20388123</td><td>-6.34976793</td></tr><tr><td>H</td><td>2.59699086</td><td>2.05173364</td><td>-4.93926416</td></tr><tr><td>H</td><td>1.68211427</td><td>2.44369485</td><td>-6.40928417</td></tr><tr><td>H</td><td>-4.75003446</td><td>1.18173609</td><td>-1.33609311</td></tr><tr><td>N</td><td>-4.05153889</td><td>0.70305356</td><td>-0.78345854</td></tr><tr><td>C</td><td>-2.71507864</td><td>0.78189951</td><td>-0.96239957</td></tr><tr><td>H</td><td>-2.25495722</td><td>1.35241619</td><td>-1.75414086</td></tr><tr><td>N</td><td>-2.06295953</td><td>0.01924881</td><td>-0.09246466</td></tr><tr><td>C</td><td>-3.04013173</td><td>-0.61746735</td><td>0.67639985</td></tr><tr><td>C</td><td>-3.05655670</td><td>-1.61130531</td><td>1.66952528</td></tr><tr><td>N</td><td>-4.21774113</td><td>-1.94731076</td><td>2.22163840</td></tr><tr><td>C</td><td>-5.34934460</td><td>-1.37913688</td><td>1.77509621</td></tr><tr><td>N</td><td>-5.47088070</td><td>-0.50802930</td><td>0.77420765</td></tr><tr><td>C</td><td>-4.29944208</td><td>-0.16510810</td><td>0.26047280</td></tr><tr><td>N</td><td>-1.90370719</td><td>-2.24598127</td><td>2.13211186</td></tr><tr><td>H</td><td>-2.14321662</td><td>-2.98911012</td><td>2.78151061</td></tr><tr><td>H</td><td>-1.30099525</td><td>-2.58471685</td><td>1.38794748</td></tr><tr><td>H</td><td>-6.26347733</td><td>-1.68370581</td><td>2.27154084</td></tr><tr><td>H</td><td>-2.34867813</td><td>-1.02087572</td><td>-5.03929312</td></tr></table>
41
Carbo_N7-3

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.10267275</td></tr><tr><td>N</td><td>2.07681331</td><td>0.00000000</td><td>-0.14141826</td></tr><tr><td>H</td><td>2.46521146</td><td>0.94137446</td><td>-0.15104032</td></tr><tr><td>H</td><td>2.24338027</td><td>-0.44202369</td><td>-1.07788012</td></tr><tr><td>H</td><td>2.57435129</td><td>-0.54029142</td><td>0.56295923</td></tr><tr><td>H</td><td>0.90937448</td><td>0.13682639</td><td>2.53954510</td></tr><tr><td>H</td><td>-0.35440979</td><td>-0.91845248</td><td>2.39143709</td></tr><tr><td>H</td><td>-0.62131129</td><td>0.71026068</td><td>2.48737796</td></tr><tr><td>O</td><td>-0.20733700</td><td>-0.18924509</td><td>-2.01240220</td></tr><tr><td>C</td><td>0.55089790</td><td>-1.00860715</td><td>-2.69751090</td></tr><tr><td>O</td><td>1.75153171</td><td>-1.18998000</td><td>-2.52020346</td></tr><tr><td>C</td><td>-1.08976489</td><td>-2.79071318</td><td>-3.01756454</td></tr><tr><td>O</td><td>-1.89104763</td><td>-3.47464865</td><td>-3.85076778</td></tr><tr><td>O</td><td>-1.07008422</td><td>-3.00427611</td><td>-1.82265406</td></tr><tr><td>C</td><td>-0.23031071</td><td>-1.78181525</td><td>-3.75809889</td></tr><tr><td>C</td><td>-0.93513653</td><td>-0.86408237</td><td>-4.81959293</td></tr><tr><td>C</td><td>0.65903637</td><td>-2.34391882</td><td>-4.91700064</td></tr><tr><td>C</td><td>0.22424824</td><td>-1.15180372</td><td>-5.80766967</td></tr><tr><td>H</td><td>-1.10119116</td><td>0.16608383</td><td>-4.50622838</td></tr><tr><td>H</td><td>-1.87823250</td><td>-1.30035935</td><td>-5.14686467</td></tr><tr><td>H</td><td>1.71419882</td><td>-2.43741971</td><td>-4.66784767</td></tr><tr><td>H</td><td>0.27765577</td><td>-3.29676550</td><td>-5.28254315</td></tr><tr><td>H</td><td>0.96829808</td><td>-0.35338551</td><td>-5.82053525</td></tr><tr><td>H</td><td>-0.05628251</td><td>-1.38297456</td><td>-6.83471877</td></tr><tr><td>H</td><td>-4.90245258</td><td>1.30813520</td><td>-0.57210721</td></tr><tr><td>N</td><td>-4.12843189</td><td>0.72551810</td><td>-0.28376017</td></tr><tr><td>C</td><td>-2.81253482</td><td>0.97559303</td><td>-0.48891505</td></tr><tr><td>H</td><td>-2.44232574</td><td>1.84475941</td><td>-1.00712907</td></tr><tr><td>N</td><td>-2.05354758</td><td>0.02070549</td><td>0.02418836</td></tr><tr><td>C</td><td>-2.92340689</td><td>-0.91771645</td><td>0.57303822</td></tr><tr><td>C</td><td>-2.76877446</td><td>-2.16897329</td><td>1.20115917</td></tr><tr><td>N</td><td>-3.85828041</td><td>-2.76549021</td><td>1.68306658</td></tr><tr><td>C</td><td>-5.05962990</td><td>-2.19385151</td><td>1.50111263</td></tr><tr><td>N</td><td>-5.33405575</td><td>-1.06319392</td><td>0.84863261</td></tr><tr><td>C</td><td>-4.23449528</td><td>-0.46675723</td><td>0.40843225</td></tr><tr><td>N</td><td>-1.53895831</td><td>-2.76866654</td><td>1.36844160</td></tr><tr><td>H</td><td>-1.63349330</td><td>-3.70542233</td><td>1.74635869</td></tr><tr><td>H</td><td>-0.96180389</td><td>-2.74991053</td><td>0.52964287</td></tr><tr><td>H</td><td>-5.90528807</td><td>-2.72660960</td><td>1.92138446</td></tr><tr><td>H</td><td>-2.37370459</td><td>-4.12984566</td><td>-3.32425753</td></tr></table>
41

Carbo_N7-4

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.06003874</td></tr><tr><td>N</td><td>2.07849848</td><td>0.00000000</td><td>-0.10017582</td></tr><tr><td>H</td><td>2.57616100</td><td>0.35969130</td><td>0.71106133</td></tr><tr><td>H</td><td>2.41670516</td><td>0.52495647</td><td>-0.90449509</td></tr><tr><td>H</td><td>2.30598654</td><td>-1.02216791</td><td>-0.23271139</td></tr><tr><td>H</td><td>0.91720709</td><td>0.10063927</td><td>2.49020269</td></tr><tr><td>H</td><td>-0.38103819</td><td>-0.92912116</td><td>2.33023025</td></tr><tr><td>H</td><td>-0.59812182</td><td>0.72634069</td><td>2.45131074</td></tr><tr><td>O</td><td>-0.08328081</td><td>-0.09521853</td><td>-2.09200198</td></tr><tr><td>C</td><td>0.12988712</td><td>-1.05019906</td><td>-2.87863247</td></tr><tr><td>O</td><td>-0.21814165</td><td>-0.86249975</td><td>-4.13705710</td></tr><tr><td>C</td><td>0.78910483</td><td>-2.68496106</td><td>-1.08958756</td></tr><tr><td>O</td><td>-0.35443097</td><td>-2.95551912</td><td>-0.65178606</td></tr><tr><td>O</td><td>1.86873924</td><td>-2.63128645</td><td>-0.45582503</td></tr><tr><td>C</td><td>0.81708519</td><td>-2.34365101</td><td>-2.60454977</td></tr><tr><td>C</td><td>0.38756743</td><td>-3.51946468</td><td>-3.55573374</td></tr><tr><td>C</td><td>2.22834542</td><td>-2.36099681</td><td>-3.32769180</td></tr><tr><td>C</td><td>1.67526774</td><td>-3.33333449</td><td>-4.39719943</td></tr><tr><td>H</td><td>-0.56294167</td><td>-3.39239305</td><td>-4.07086303</td></tr><tr><td>H</td><td>0.35798265</td><td>-4.45205075</td><td>-2.99392062</td></tr><tr><td>H</td><td>2.61584136</td><td>-1.40414498</td><td>-3.68361372</td></tr><tr><td>H</td><td>2.94685974</td><td>-2.80431400</td><td>-2.63992138</td></tr><tr><td>H</td><td>1.48598072</td><td>-2.84830720</td><td>-5.35468998</td></tr><tr><td>H</td><td>2.26872647</td><td>-4.23012889</td><td>-4.57182450</td></tr><tr><td>H</td><td>-4.97011316</td><td>1.01573761</td><td>-0.60466135</td></tr><tr><td>N</td><td>-4.16364173</td><td>0.50348052</td><td>-0.27463448</td></tr><tr><td>C</td><td>-2.86735250</td><td>0.77624055</td><td>-0.54704429</td></tr><tr><td>H</td><td>-2.54677097</td><td>1.59514212</td><td>-1.16949366</td></tr><tr><td>N</td><td>-2.05510652</td><td>-0.07882371</td><td>0.05611708</td></tr><tr><td>C</td><td>-2.87162132</td><td>-0.96910484</td><td>0.76071106</td></tr><tr><td>C</td><td>-2.65480544</td><td>-2.09109278</td><td>1.59595832</td></tr><tr><td>N</td><td>-3.72096926</td><td>-2.63180170</td><td>2.19094650</td></tr><tr><td>C</td><td>-4.94513033</td><td>-2.14856569</td><td>1.93822773</td></tr><tr><td>N</td><td>-5.27280251</td><td>-1.14332034</td><td>1.12364335</td></tr><tr><td>C</td><td>-4.20272564</td><td>-0.58916325</td><td>0.57317990</td></tr><tr><td>N</td><td>-1.40327072</td><td>-2.59668199</td><td>1.85614029</td></tr><tr><td>H</td><td>-1.46809735</td><td>-3.41829591</td><td>2.44928257</td></tr><tr><td>H</td><td>-0.84336047</td><td>-2.78512891</td><td>0.98975200</td></tr><tr><td>H</td><td>-5.76401332</td><td>-2.64092083</td><td>2.45096010</td></tr><tr><td>H</td><td>-0.58522181</td><td>0.03015344</td><td>-4.24132735</td></tr></table>
41

Carbo_NH2

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.09458447</td></tr><tr><td>N</td><td>2.07484035</td><td>0.00000000</td><td>-0.14580969</td></tr><tr><td>H</td><td>2.59102675</td><td>-0.41633265</td><td>0.62539668</td></tr><tr><td>H</td><td>2.45208692</td><td>0.93130336</td><td>-0.31237851</td></tr><tr><td>H</td><td>2.21898004</td><td>-0.57325203</td><td>-1.00417205</td></tr><tr><td>H</td><td>-0.98951877</td><td>-0.05375239</td><td>2.39129159</td></tr><tr><td>H</td><td>0.40719286</td><td>0.84142070</td><td>2.49953272</td></tr><tr><td>H</td><td>0.48808374</td><td>-0.80336195</td><td>2.48709382</td></tr><tr><td>O</td><td>-0.19301640</td><td>-0.04851766</td><td>-2.02291103</td></tr><tr><td>C</td><td>0.44185622</td><td>-0.95585751</td><td>-2.72570284</td></tr><tr><td>O</td><td>1.55771100</td><td>-1.39135146</td><td>-2.46556980</td></tr><tr><td>C</td><td>-1.61714462</td><td>-2.13784467</td><td>-3.44515717</td></tr><tr><td>O</td><td>-2.28513121</td><td>-2.71298284</td><td>-4.45773649</td></tr><tr><td>O</td><td>-2.01884862</td><td>-2.19908394</td><td>-2.30041731</td></tr><tr><td>C</td><td>-0.36213981</td><td>-1.43345463</td><td>-3.93365890</td></tr><tr><td>C</td><td>-0.59256312</td><td>-0.28337481</td><td>-4.99048590</td></tr><tr><td>C</td><td>0.50913842</td><td>-2.15978455</td><td>-5.00742693</td></tr><tr><td>C</td><td>0.59717477</td><td>-0.83839495</td><td>-5.81324223</td></tr><tr><td>H</td><td>-0.52908103</td><td>0.73174860</td><td>-4.60007526</td></tr><tr><td>H</td><td>-1.54596989</td><td>-0.41619980</td><td>-5.50135522</td></tr><tr><td>H</td><td>1.43535843</td><td>-2.58184574</td><td>-4.62308518</td></tr><tr><td>H</td><td>-0.06322406</td><td>-2.92559427</td><td>-5.52797048</td></tr><tr><td>H</td><td>1.52433774</td><td>-0.29712298</td><td>-5.61713872</td></tr><tr><td>H</td><td>0.45448121</td><td>-0.90732089</td><td>-6.89113569</td></tr><tr><td>H</td><td>-6.69159670</td><td>2.88124045</td><td>1.07658412</td></tr><tr><td>N</td><td>-5.90297592</td><td>2.40733113</td><td>0.65897992</td></tr><tr><td>C</td><td>-5.56656974</td><td>2.36594068</td><td>-0.67922512</td></tr><tr><td>H</td><td>-6.15881728</td><td>2.87718357</td><td>-1.42402621</td></tr><tr><td>N</td><td>-4.49090611</td><td>1.66418543</td><td>-0.92966757</td></tr><tr><td>C</td><td>-4.08949081</td><td>1.21827200</td><td>0.30959746</td></tr><tr><td>C</td><td>-3.03581532</td><td>0.42479383</td><td>0.74021032</td></tr><tr><td>N</td><td>-2.88401897</td><td>0.15513272</td><td>2.03385857</td></tr><tr><td>C</td><td>-3.79371423</td><td>0.64763559</td><td>2.90352522</td></tr><tr><td>N</td><td>-4.84952381</td><td>1.40340217</td><td>2.61890154</td></tr><tr><td>C</td><td>-4.95990360</td><td>1.67068429</td><td>1.32418699</td></tr><tr><td>H</td><td>-3.64000602</td><td>0.39620540</td><td>3.94652388</td></tr><tr><td>N</td><td>-2.09703755</td><td>-0.12908018</td><td>-0.19897819</td></tr><tr><td>H</td><td>-2.26504420</td><td>0.27135752</td><td>-1.12704221</td></tr><tr><td>H</td><td>-2.25187917</td><td>-1.13462966</td><td>-0.33816609</td></tr><tr><td>H</td><td>-3.06944746</td><td>-3.14310841</td><td>-4.08417278</td></tr></table>
41
Carbo_2ndS-1

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.08919097</td></tr><tr><td>N</td><td>2.05127490</td><td>0.00000000</td><td>-0.40882405</td></tr><tr><td>H</td><td>2.53886690</td><td>0.85418572</td><td>-0.14466199</td></tr><tr><td>H</td><td>2.09934288</td><td>-0.08216468</td><td>-1.42724752</td></tr><tr><td>H</td><td>2.56225806</td><td>-0.78856389</td><td>-0.01578339</td></tr><tr><td>H</td><td>0.48318656</td><td>-0.78967853</td><td>2.51389989</td></tr><tr><td>H</td><td>-0.99054731</td><td>-0.08101146</td><td>2.33201655</td></tr><tr><td>H</td><td>0.35403048</td><td>0.85377146</td><td>2.51692385</td></tr><tr><td>O</td><td>-0.13134107</td><td>-0.12172392</td><td>-2.02391161</td></tr><tr><td>C</td><td>-1.25315938</td><td>0.12449686</td><td>-2.64004043</td></tr><tr><td>O</td><td>-1.46428642</td><td>-0.29764226</td><td>-3.77537855</td></tr><tr><td>C</td><td>-2.82385189</td><td>0.10126608</td><td>-0.71926008</td></tr><tr><td>O</td><td>-2.00536117</td><td>-0.11858268</td><td>0.27494019</td></tr><tr><td>O</td><td>-3.96561934</td><td>-0.34579264</td><td>-0.72477874</td></tr><tr><td>C</td><td>-2.30164477</td><td>0.95400238</td><td>-1.88290496</td></tr><tr><td>C</td><td>-1.78938214</td><td>2.39485276</td><td>-1.50022094</td></tr><tr><td>C</td><td>-3.37985662</td><td>1.61937212</td><td>-2.78264862</td></tr><tr><td>C</td><td>-2.64203805</td><td>2.97594816</td><td>-2.65608711</td></tr><tr><td>H</td><td>-0.71219077</td><td>2.55147554</td><td>-1.54886988</td></tr><tr><td>H</td><td>-2.14234200</td><td>2.69532404</td><td>-0.51248814</td></tr><tr><td>H</td><td>-3.47944920</td><td>1.21785879</td><td>-3.78973691</td></tr><tr><td>H</td><td>-4.35346995</td><td>1.61899629</td><td>-2.29308544</td></tr><tr><td>H</td><td>-2.04141625</td><td>3.20808931</td><td>-3.53668396</td></tr><tr><td>H</td><td>-3.25723642</td><td>3.84204725</td><td>-2.41418713</td></tr><tr><td>H</td><td>-2.88676389</td><td>-0.97937068</td><td>-4.33935097</td></tr><tr><td>N</td><td>-5.28930622</td><td>-1.47679031</td><td>-2.87150388</td></tr><tr><td>C</td><td>-6.56707042</td><td>-2.00425751</td><td>-2.79562863</td></tr><tr><td>H</td><td>-7.14419561</td><td>-1.92568853</td><td>-1.88692063</td></tr><tr><td>N</td><td>-6.96447382</td><td>-2.57847531</td><td>-3.90148288</td></tr><tr><td>C</td><td>-5.89997824</td><td>-2.43093733</td><td>-4.75922991</td></tr><tr><td>C</td><td>-5.70908473</td><td>-2.83912831</td><td>-6.09707486</td></tr><tr><td>N</td><td>-6.63966194</td><td>-3.49244101</td><td>-6.78853975</td></tr><tr><td>H</td><td>-6.45267461</td><td>-3.76215154</td><td>-7.74207438</td></tr><tr><td>H</td><td>-7.52534475</td><td>-3.71667919</td><td>-6.36168465</td></tr><tr><td>N</td><td>-4.52785660</td><td>-2.55732452</td><td>-6.71115061</td></tr><tr><td>C</td><td>-3.59848085</td><td>-1.91550095</td><td>-6.05298350</td></tr><tr><td>H</td><td>-2.65962591</td><td>-1.69624008</td><td>-6.54792012</td></tr><tr><td>N</td><td>-3.69417428</td><td>-1.48302907</td><td>-4.77204768</td></tr><tr><td>C</td><td>-4.86051065</td><td>-1.75163329</td><td>-4.12724275</td></tr><tr><td>H</td><td>-4.78484109</td><td>-0.99548362</td><td>-2.10226050</td></tr></table>
41
Carbo_2ndS-2

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.09150395</td></tr><tr><td>N</td><td>2.04762619</td><td>0.00000000</td><td>-0.41423877</td></tr><tr><td>H</td><td>2.54108341</td><td>0.84771057</td><td>-0.14064960</td></tr><tr><td>H</td><td>2.08545681</td><td>-0.06695332</td><td>-1.43454060</td></tr><tr><td>H</td><td>2.55635809</td><td>-0.79764595</td><td>-0.03705718</td></tr><tr><td>H</td><td>-0.99029026</td><td>-0.07357021</td><td>2.33641120</td></tr><tr><td>H</td><td>0.36106649</td><td>0.85139887</td><td>2.51786161</td></tr><tr><td>H</td><td>0.47821200</td><td>-0.79288986</td><td>2.51573129</td></tr><tr><td>O</td><td>-0.11947357</td><td>-0.11346064</td><td>-2.02371035</td></tr><tr><td>C</td><td>-1.24982443</td><td>0.12271994</td><td>-2.64041938</td></tr><tr><td>O</td><td>-1.48214697</td><td>-0.31943345</td><td>-3.75720590</td></tr><tr><td>C</td><td>-2.81118358</td><td>0.08948159</td><td>-0.73743508</td></tr><tr><td>O</td><td>-2.01151273</td><td>-0.12420610</td><td>0.27058424</td></tr><tr><td>O</td><td>-3.93873569</td><td>-0.39862063</td><td>-0.78556880</td></tr><tr><td>C</td><td>-2.28924273</td><td>0.96438852</td><td>-1.87863734</td></tr><tr><td>C</td><td>-1.77080636</td><td>2.39801221</td><td>-1.49003500</td></tr><tr><td>C</td><td>-3.35967570</td><td>1.63646333</td><td>-2.78151638</td></tr><tr><td>C</td><td>-2.60106682</td><td>2.98249617</td><td>-2.66101076</td></tr><tr><td>H</td><td>-0.69159302</td><td>2.54484562</td><td>-1.51985373</td></tr><tr><td>H</td><td>-2.13933633</td><td>2.70492541</td><td>-0.50974042</td></tr><tr><td>H</td><td>-3.46488651</td><td>1.22614937</td><td>-3.78455301</td></tr><tr><td>H</td><td>-4.33246036</td><td>1.65589795</td><td>-2.28937570</td></tr><tr><td>H</td><td>-1.98677866</td><td>3.19181651</td><td>-3.53788471</td></tr><tr><td>H</td><td>-3.20282679</td><td>3.86271404</td><td>-2.43655274</td></tr><tr><td>H</td><td>-4.61008583</td><td>-1.02418204</td><td>-2.24789113</td></tr><tr><td>N</td><td>-7.98938616</td><td>-3.46463553</td><td>-5.00505054</td></tr><tr><td>C</td><td>-7.28055529</td><td>-3.55572707</td><td>-6.18618365</td></tr><tr><td>H</td><td>-7.69313021</td><td>-4.03731319</td><td>-7.05976876</td></tr><tr><td>N</td><td>-6.09440241</td><td>-3.00663885</td><td>-6.11386093</td></tr><tr><td>C</td><td>-6.02263137</td><td>-2.53343033</td><td>-4.82710061</td></tr><tr><td>C</td><td>-4.98275692</td><td>-1.84723016</td><td>-4.16437611</td></tr><tr><td>N</td><td>-3.83101951</td><td>-1.53464336</td><td>-4.73552937</td></tr><tr><td>H</td><td>-3.04356551</td><td>-1.05131363</td><td>-4.28220651</td></tr><tr><td>H</td><td>-3.70923755</td><td>-1.82316397</td><td>-5.69635097</td></tr><tr><td>N</td><td>-5.27720873</td><td>-1.52927794</td><td>-2.86677355</td></tr><tr><td>C</td><td>-6.46634331</td><td>-1.85378358</td><td>-2.26237405</td></tr><tr><td>H</td><td>-6.53888674</td><td>-1.53912198</td><td>-1.22863228</td></tr><tr><td>N</td><td>-7.45190764</td><td>-2.48487620</td><td>-2.83110311</td></tr><tr><td>C</td><td>-7.19023881</td><td>-2.80602465</td><td>-4.11506786</td></tr><tr><td>H</td><td>-8.91956425</td><td>-3.81294091</td><td>-4.81969273</td></tr></table>
41
Carbo_2ndS-3

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.11548434</td></tr><tr><td>N</td><td>2.05028964</td><td>0.00000000</td><td>-0.37834677</td></tr><tr><td>H</td><td>2.55823203</td><td>0.81954460</td><td>-0.05106522</td></tr><tr><td>H</td><td>2.07641549</td><td>0.00391887</td><td>-1.40295644</td></tr><tr><td>H</td><td>2.54693842</td><td>-0.82970423</td><td>-0.05908862</td></tr><tr><td>H</td><td>-0.97991074</td><td>0.04058979</td><td>2.39763993</td></tr><tr><td>H</td><td>0.45741215</td><td>0.81633212</td><td>2.51758500</td></tr><tr><td>H</td><td>0.40946953</td><td>-0.82716172</td><td>2.54623289</td></tr><tr><td>O</td><td>-0.06095834</td><td>0.01009889</td><td>-1.99599790</td></tr><tr><td>C</td><td>-1.04763807</td><td>0.58672570</td><td>-2.68057904</td></tr><tr><td>O</td><td>-1.05564297</td><td>0.57376784</td><td>-3.88523169</td></tr><tr><td>C</td><td>-2.78460914</td><td>0.46299223</td><td>-0.80308497</td></tr><tr><td>O</td><td>-2.03181038</td><td>-0.08399233</td><td>0.13481450</td></tr><tr><td>O</td><td>-4.00180351</td><td>0.28107273</td><td>-0.78566084</td></tr><tr><td>C</td><td>-2.14348089</td><td>1.32914706</td><td>-1.87010659</td></tr><tr><td>C</td><td>-1.60366062</td><td>2.73066316</td><td>-1.36808974</td></tr><tr><td>C</td><td>-3.12326355</td><td>2.09518367</td><td>-2.79717426</td></tr><tr><td>C</td><td>-2.29563864</td><td>3.38876285</td><td>-2.58844470</td></tr><tr><td>H</td><td>-0.52104156</td><td>2.82715629</td><td>-1.27768054</td></tr><tr><td>H</td><td>-2.06384564</td><td>3.01726040</td><td>-0.41984768</td></tr><tr><td>H</td><td>-3.18835647</td><td>1.70656043</td><td>-3.81062588</td></tr><tr><td>H</td><td>-4.11572777</td><td>2.15104830</td><td>-2.35239913</td></tr><tr><td>H</td><td>-1.59733582</td><td>3.56421492</td><td>-3.40696222</td></tr><tr><td>H</td><td>-2.85080649</td><td>4.30595697</td><td>-2.39243346</td></tr><tr><td>H</td><td>-4.92666346</td><td>-0.82295827</td><td>-0.04080540</td></tr><tr><td>N</td><td>-7.29687775</td><td>-4.91734115</td><td>1.60545411</td></tr><tr><td>C</td><td>-6.19035641</td><td>-5.61458194</td><td>2.04723381</td></tr><tr><td>H</td><td>-6.27717150</td><td>-6.60036211</td><td>2.47874925</td></tr><tr><td>N</td><td>-5.07028681</td><td>-4.95675220</td><td>1.88322456</td></tr><tr><td>C</td><td>-5.46063297</td><td>-3.77387765</td><td>1.30474916</td></tr><tr><td>C</td><td>-4.71009059</td><td>-2.66082518</td><td>0.88585913</td></tr><tr><td>N</td><td>-3.38941414</td><td>-2.55018232</td><td>0.99271770</td></tr><tr><td>H</td><td>-2.88250342</td><td>-1.71827277</td><td>0.67764359</td></tr><tr><td>H</td><td>-2.88236651</td><td>-3.35064623</td><td>1.33853127</td></tr><tr><td>N</td><td>-5.45017027</td><td>-1.65273910</td><td>0.34292250</td></tr><tr><td>C</td><td>-6.81071862</td><td>-1.71318303</td><td>0.20814593</td></tr><tr><td>H</td><td>-7.26523939</td><td>-0.84340169</td><td>-0.25018649</td></tr><tr><td>N</td><td>-7.55609818</td><td>-2.71546046</td><td>0.58056596</td></tr><tr><td>C</td><td>-6.84484797</td><td>-3.72408948</td><td>1.12046670</td></tr><tr><td>H</td><td>-8.26073101</td><td>-5.22076552</td><td>1.62545019</td></tr></table>
41
Carbo_2ndS-4

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.09391071</td></tr><tr><td>N</td><td>2.04739905</td><td>0.00000000</td><td>-0.40757291</td></tr><tr><td>H</td><td>2.54422245</td><td>0.84155066</td><td>-0.12138849</td></tr><tr><td>H</td><td>2.08558318</td><td>-0.05278092</td><td>-1.42893569</td></tr><tr><td>H</td><td>2.55206140</td><td>-0.80531174</td><td>-0.04131503</td></tr><tr><td>H</td><td>0.47551715</td><td>-0.79533849</td><td>2.51671349</td></tr><tr><td>H</td><td>-0.98905190</td><td>-0.06807985</td><td>2.34369934</td></tr><tr><td>H</td><td>0.36741401</td><td>0.84908357</td><td>2.51947927</td></tr><tr><td>O</td><td>-0.10767669</td><td>-0.10638906</td><td>-2.01914464</td></tr><tr><td>C</td><td>-1.22137687</td><td>0.15613323</td><td>-2.66112472</td></tr><tr><td>O</td><td>-1.41241439</td><td>-0.22615611</td><td>-3.80338370</td></tr><tr><td>C</td><td>-2.80209924</td><td>0.08348717</td><td>-0.76004734</td></tr><tr><td>O</td><td>-2.01535078</td><td>-0.12372833</td><td>0.25541303</td></tr><tr><td>O</td><td>-3.92878107</td><td>-0.41508965</td><td>-0.81480875</td></tr><tr><td>C</td><td>-2.28538885</td><td>0.96490278</td><td>-1.89398844</td></tr><tr><td>C</td><td>-1.79066863</td><td>2.40613496</td><td>-1.49758035</td></tr><tr><td>C</td><td>-3.35803524</td><td>1.62564999</td><td>-2.80195627</td></tr><tr><td>C</td><td>-2.60821335</td><td>2.97683767</td><td>-2.68409461</td></tr><tr><td>H</td><td>-0.71315299</td><td>2.56751896</td><td>-1.50720215</td></tr><tr><td>H</td><td>-2.18217696</td><td>2.70899763</td><td>-0.52476765</td></tr><tr><td>H</td><td>-3.46184714</td><td>1.20971508</td><td>-3.80275489</td></tr><tr><td>H</td><td>-4.33052602</td><td>1.64535898</td><td>-2.30866785</td></tr><tr><td>H</td><td>-1.98284155</td><td>3.17892463</td><td>-3.55466180</td></tr><tr><td>H</td><td>-3.21632197</td><td>3.85687005</td><td>-2.47668965</td></tr><tr><td>H</td><td>-4.65106230</td><td>-0.99061334</td><td>-2.20981324</td></tr><tr><td>N</td><td>-7.34498315</td><td>-2.49228816</td><td>-2.87195815</td></tr><tr><td>C</td><td>-6.49150680</td><td>-1.86411315</td><td>-2.05029838</td></tr><tr><td>H</td><td>-6.64498202</td><td>-1.67570083</td><td>-1.00054463</td></tr><tr><td>N</td><td>-5.40844528</td><td>-1.50160898</td><td>-2.72089767</td></tr><tr><td>C</td><td>-5.54508785</td><td>-1.90982218</td><td>-4.04711809</td></tr><tr><td>C</td><td>-4.77187979</td><td>-1.84132508</td><td>-5.24014765</td></tr><tr><td>N</td><td>-3.56096244</td><td>-1.29044070</td><td>-5.36310511</td></tr><tr><td>H</td><td>-3.14276890</td><td>-1.34895431</td><td>-6.28029543</td></tr><tr><td>H</td><td>-2.97562138</td><td>-0.92368069</td><td>-4.61484617</td></tr><tr><td>N</td><td>-5.32891651</td><td>-2.37923300</td><td>-6.34285730</td></tr><tr><td>C</td><td>-6.53237441</td><td>-2.94577691</td><td>-6.28773819</td></tr><tr><td>H</td><td>-6.90572020</td><td>-3.35364221</td><td>-7.22096135</td></tr><tr><td>N</td><td>-7.33474736</td><td>-3.07581397</td><td>-5.22362604</td></tr><tr><td>C</td><td>-6.78722860</td><td>-2.54086659</td><td>-4.14573671</td></tr><tr><td>H</td><td>-8.24853276</td><td>-2.87195392</td><td>-2.62347323</td></tr></table>
41
Carbo_2ndS-5

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.09266677</td></tr><tr><td>N</td><td>2.03517163</td><td>0.00000000</td><td>-0.26852480</td></tr><tr><td>H</td><td>2.48922961</td><td>0.86661457</td><td>0.06371872</td></tr><tr><td>H</td><td>2.16118263</td><td>-0.07064270</td><td>-1.28139194</td></tr><tr><td>H</td><td>2.50533953</td><td>-0.79681411</td><td>0.15740970</td></tr><tr><td>H</td><td>-0.11291172</td><td>-0.95681260</td><td>2.42681977</td></tr><tr><td>H</td><td>-0.81636190</td><td>0.51598991</td><td>2.41931969</td></tr><tr><td>H</td><td>0.83506543</td><td>0.39828476</td><td>2.56425445</td></tr><tr><td>O</td><td>-0.00980246</td><td>-0.10580570</td><td>-2.01409930</td></tr><tr><td>C</td><td>-1.04742998</td><td>0.09804431</td><td>-2.79320468</td></tr><tr><td>O</td><td>-1.04001441</td><td>-0.13497415</td><td>-3.97513469</td></tr><tr><td>C</td><td>-2.77396829</td><td>0.10237023</td><td>-0.90116554</td></tr><tr><td>O</td><td>-2.05995280</td><td>-0.09502660</td><td>0.10234144</td></tr><tr><td>O</td><td>-4.02231771</td><td>-0.28779053</td><td>-0.78556647</td></tr><tr><td>C</td><td>-2.30703555</td><td>0.78060125</td><td>-2.15002036</td></tr><tr><td>C</td><td>-2.00564972</td><td>2.32904186</td><td>-1.97083958</td></tr><tr><td>C</td><td>-3.35397575</td><td>1.16194747</td><td>-3.23614683</td></tr><tr><td>C</td><td>-2.70956810</td><td>2.56999903</td><td>-3.32925895</td></tr><tr><td>H</td><td>-0.95360016</td><td>2.59424988</td><td>-1.87704908</td></tr><tr><td>H</td><td>-2.55832787</td><td>2.75214751</td><td>-1.12945678</td></tr><tr><td>H</td><td>-3.33582398</td><td>0.54018468</td><td>-4.12769373</td></tr><tr><td>H</td><td>-4.37790205</td><td>1.23899357</td><td>-2.85232398</td></tr><tr><td>H</td><td>-1.99991717</td><td>2.62679001</td><td>-4.15329474</td></tr><tr><td>H</td><td>-3.38956799</td><td>3.41883406</td><td>-3.37942085</td></tr><tr><td>H</td><td>-4.51029544</td><td>-0.10296946</td><td>-1.60222313</td></tr><tr><td>N</td><td>4.00771109</td><td>0.66489820</td><td>5.11309025</td></tr><tr><td>C</td><td>2.71672353</td><td>0.42625368</td><td>4.73470567</td></tr><tr><td>H</td><td>2.03738579</td><td>-0.13453367</td><td>5.35937618</td></tr><tr><td>N</td><td>2.41687451</td><td>0.94092035</td><td>3.56134195</td></tr><tr><td>C</td><td>3.58763513</td><td>1.56412120</td><td>3.14763385</td></tr><tr><td>C</td><td>3.95204080</td><td>2.31245431</td><td>2.01798625</td></tr><tr><td>N</td><td>3.06374176</td><td>2.58248646</td><td>0.97490559</td></tr><tr><td>H</td><td>3.45349412</td><td>3.27478584</td><td>0.34249160</td></tr><tr><td>H</td><td>2.13541348</td><td>2.84577341</td><td>1.28712605</td></tr><tr><td>N</td><td>5.20192199</td><td>2.74805190</td><td>1.90098538</td></tr><tr><td>C</td><td>6.07980624</td><td>2.48312726</td><td>2.88522526</td></tr><tr><td>H</td><td>7.08523081</td><td>2.86014754</td><td>2.73589222</td></tr><tr><td>N</td><td>5.85061690</td><td>1.82601694</td><td>4.02101335</td></tr><tr><td>C</td><td>4.59892212</td><td>1.39090918</td><td>4.10257537</td></tr><tr><td>H</td><td>4.45834152</td><td>0.36986858</td><td>5.96772039</td></tr></table>
[CarboPt+H+G]$^+$ complex

42

Carbo_G_N7

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.08288151</td></tr><tr><td>N</td><td>2.07949245</td><td>0.00000000</td><td>-0.00946377</td></tr><tr><td>H</td><td>2.48233497</td><td>0.86162656</td><td>0.35425257</td></tr><tr><td>H</td><td>2.32460917</td><td>-0.07427916</td><td>-1.02585640</td></tr><tr><td>H</td><td>2.50069470</td><td>-0.78451193</td><td>0.48384082</td></tr><tr><td>H</td><td>0.88369067</td><td>0.30010457</td><td>2.48872806</td></tr><tr><td>H</td><td>-0.19855215</td><td>-0.92917520</td><td>2.45065658</td></tr><tr><td>H</td><td>-0.73987760</td><td>0.64875963</td><td>2.42058498</td></tr><tr><td>O</td><td>-0.11455908</td><td>-0.05323220</td><td>-2.03926903</td></tr><tr><td>C</td><td>0.83647924</td><td>-0.19843641</td><td>-2.91328138</td></tr><tr><td>O</td><td>2.04287051</td><td>-0.19899780</td><td>-2.68368514</td></tr><tr><td>C</td><td>-0.56060856</td><td>-1.62539416</td><td>-4.37223375</td></tr><tr><td>O</td><td>-1.69045672</td><td>-1.71808836</td><td>-3.94333984</td></tr><tr><td>O</td><td>0.08212697</td><td>-2.66227044</td><td>-4.93251458</td></tr><tr><td>C</td><td>0.28724611</td><td>-0.36719537</td><td>-4.34388447</td></tr><tr><td>C</td><td>-0.42794516</td><td>0.93639027</td><td>-4.84275607</td></tr><tr><td>C</td><td>1.36241640</td><td>-0.16352673</td><td>-5.44524224</td></tr><tr><td>C</td><td>0.86139249</td><td>1.29434356</td><td>-5.62818718</td></tr><tr><td>H</td><td>-0.76883933</td><td>1.62282851</td><td>-4.06846095</td></tr><tr><td>H</td><td>-1.26979485</td><td>0.69636763</td><td>-5.49412410</td></tr><tr><td>H</td><td>2.39120165</td><td>-0.30883651</td><td>-5.12323346</td></tr><tr><td>H</td><td>1.16364259</td><td>-0.78872160</td><td>-6.31535653</td></tr><tr><td>H</td><td>1.48373642</td><td>2.01290244</td><td>-5.09220539</td></tr><tr><td>H</td><td>0.72687325</td><td>1.64333735</td><td>-6.65168139</td></tr><tr><td>H</td><td>-4.68938702</td><td>-0.58738183</td><td>-1.84382447</td></tr><tr><td>N</td><td>-4.01997357</td><td>-0.29498085</td><td>-1.14562123</td></tr><tr><td>C</td><td>-2.67939226</td><td>-0.50402438</td><td>-1.20049667</td></tr><tr><td>H</td><td>-2.19176058</td><td>-0.98510998</td><td>-2.03654234</td></tr><tr><td>N</td><td>-2.07489247</td><td>0.01895269</td><td>-0.14540032</td></tr><tr><td>C</td><td>-3.08328799</td><td>0.60189257</td><td>0.63161253</td></tr><tr><td>C</td><td>-3.07555773</td><td>1.32846226</td><td>1.86086442</td></tr><tr><td>O</td><td>-2.14447518</td><td>1.60392280</td><td>2.61644115</td></tr><tr><td>N</td><td>-4.37487419</td><td>1.75603568</td><td>2.20589617</td></tr><tr><td>H</td><td>-4.41211862</td><td>2.26824672</td><td>3.07919286</td></tr><tr><td>C</td><td>-5.52612383</td><td>1.50865729</td><td>1.49316942</td></tr><tr><td>N</td><td>-6.68812455</td><td>1.97526207</td><td>1.99047386</td></tr><tr><td>H</td><td>-6.73389036</td><td>2.59989589</td><td>2.77728889</td></tr><tr><td>H</td><td>-7.51831601</td><td>1.83669385</td><td>1.43679936</td></tr><tr><td>N</td><td>-5.52502912</td><td>0.82442832</td><td>0.36882080</td></tr><tr><td>C</td><td>-4.30776965</td><td>0.41017346</td><td>-0.00558259</td></tr><tr><td>H</td><td>-0.52106639</td><td>-3.42180491</td><td>-4.91705741</td></tr></table>
42

Carbo_G_2ndS-1

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.09774963</td></tr><tr><td>N</td><td>2.03993217</td><td>0.00000000</td><td>-0.36521062</td></tr><tr><td>H</td><td>2.53247495</td><td>0.83872475</td><td>-0.06365667</td></tr><tr><td>H</td><td>2.08197334</td><td>-0.03956800</td><td>-1.38857952</td></tr><tr><td>H</td><td>2.53872996</td><td>-0.81068272</td><td>-0.00275801</td></tr><tr><td>H</td><td>-0.97631317</td><td>-0.07845523</td><td>2.42295914</td></tr><tr><td>H</td><td>0.37581301</td><td>0.85521302</td><td>2.50282108</td></tr><tr><td>H</td><td>0.50847526</td><td>-0.78116887</td><td>2.50710478</td></tr><tr><td>O</td><td>-0.05011886</td><td>-0.06549716</td><td>-2.00532318</td></tr><tr><td>C</td><td>-1.12058094</td><td>0.16568238</td><td>-2.74816328</td></tr><tr><td>O</td><td>-1.12803238</td><td>-0.05640050</td><td>-3.93305448</td></tr><tr><td>C</td><td>-2.79931602</td><td>0.23471453</td><td>-0.78717588</td></tr><tr><td>O</td><td>-2.02552936</td><td>-0.07476127</td><td>0.16073208</td></tr><tr><td>O</td><td>-4.06578496</td><td>0.07876698</td><td>-0.61523102</td></tr><tr><td>C</td><td>-2.34617198</td><td>0.85316339</td><td>-2.07484115</td></tr><tr><td>C</td><td>-2.04006207</td><td>2.40831729</td><td>-1.92255776</td></tr><tr><td>C</td><td>-3.43597948</td><td>1.22880447</td><td>-3.11638018</td></tr><tr><td>C</td><td>-2.81582282</td><td>2.64390586</td><td>-3.24189609</td></tr><tr><td>H</td><td>-0.98429922</td><td>2.67563353</td><td>-1.88051565</td></tr><tr><td>H</td><td>-2.54974351</td><td>2.83064719</td><td>-1.05412749</td></tr><tr><td>H</td><td>-3.43415988</td><td>0.60812823</td><td>-4.00878097</td></tr><tr><td>H</td><td>-4.42819520</td><td>1.24540927</td><td>-2.66931095</td></tr><tr><td>H</td><td>-2.14756380</td><td>2.72059076</td><td>-4.09906553</td></tr><tr><td>H</td><td>-3.50583744</td><td>3.48713201</td><td>-3.24948937</td></tr><tr><td>H</td><td>-4.31009297</td><td>-0.28223986</td><td>0.32830459</td></tr><tr><td>N</td><td>-6.88825145</td><td>-1.55063842</td><td>2.66148677</td></tr><tr><td>C</td><td>-6.30036305</td><td>-1.22430916</td><td>1.46905306</td></tr><tr><td>H</td><td>-6.81973940</td><td>-1.29345610</td><td>0.52587997</td></tr><tr><td>N</td><td>-5.06167592</td><td>-0.82409383</td><td>1.62519223</td></tr><tr><td>C</td><td>-4.81764853</td><td>-0.88934328</td><td>2.98858511</td></tr><tr><td>C</td><td>-3.65674957</td><td>-0.58804648</td><td>3.76925061</td></tr><tr><td>N</td><td>-3.92083944</td><td>-0.80447730</td><td>5.14779284</td></tr><tr><td>C</td><td>-5.10310739</td><td>-1.25149347</td><td>5.69307973</td></tr><tr><td>N</td><td>-6.15549488</td><td>-1.54312627</td><td>4.96225723</td></tr><tr><td>C</td><td>-5.96094372</td><td>-1.34082913</td><td>3.64920922</td></tr><tr><td>H</td><td>-7.83123490</td><td>-1.88199024</td><td>2.80571531</td></tr><tr><td>N</td><td>-5.17302877</td><td>-1.35902124</td><td>7.03957920</td></tr><tr><td>O</td><td>-2.54571928</td><td>-0.19255765</td><td>3.43705959</td></tr><tr><td>H</td><td>-6.01347119</td><td>-1.76700270</td><td>7.41731997</td></tr><tr><td>H</td><td>-4.35120382</td><td>-1.35539387</td><td>7.61956382</td></tr><tr><td>H</td><td>-3.14438854</td><td>-0.56488658</td><td>5.75138814</td></tr></table>
42

Carbo_G_2ndS-2

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.09298962</td></tr><tr><td>N</td><td>2.03447620</td><td>0.00000000</td><td>-0.27371625</td></tr><tr><td>H</td><td>2.51746645</td><td>0.85794855</td><td>0.06036756</td></tr><tr><td>H</td><td>2.14413894</td><td>-0.05678597</td><td>-1.28946967</td></tr><tr><td>H</td><td>2.49781680</td><td>-0.81595415</td><td>0.12268170</td></tr><tr><td>H</td><td>0.80027477</td><td>0.47577954</td><td>2.53981094</td></tr><tr><td>H</td><td>-0.03595529</td><td>-0.95434088</td><td>2.45056802</td></tr><tr><td>H</td><td>-0.84977516</td><td>0.46135958</td><td>2.41714266</td></tr><tr><td>O</td><td>-0.01179916</td><td>-0.07275198</td><td>-2.01536625</td></tr><tr><td>C</td><td>-1.04070774</td><td>0.17836910</td><td>-2.79205626</td></tr><tr><td>O</td><td>-1.02492568</td><td>0.00131288</td><td>-3.98397002</td></tr><tr><td>C</td><td>-2.77139170</td><td>0.11212282</td><td>-0.90812936</td></tr><tr><td>O</td><td>-2.06348207</td><td>-0.10747521</td><td>0.09407570</td></tr><tr><td>O</td><td>-4.01516166</td><td>-0.29933010</td><td>-0.81955152</td></tr><tr><td>C</td><td>-2.30002664</td><td>0.83858456</td><td>-2.12742613</td></tr><tr><td>C</td><td>-1.99588316</td><td>2.37662508</td><td>-1.88265616</td></tr><tr><td>C</td><td>-3.34267948</td><td>1.26780560</td><td>-3.19960262</td></tr><tr><td>C</td><td>-2.69031950</td><td>2.67493744</td><td>-3.23474890</td></tr><tr><td>H</td><td>-0.94445097</td><td>2.63527384</td><td>-1.76607815</td></tr><tr><td>H</td><td>-2.55514372</td><td>2.76501775</td><td>-1.02909930</td></tr><tr><td>H</td><td>-3.32654794</td><td>0.68269809</td><td>-4.11574943</td></tr><tr><td>H</td><td>-4.36596414</td><td>1.33426530</td><td>-2.81257283</td></tr><tr><td>H</td><td>-1.97574168</td><td>2.75730260</td><td>-4.05240591</td></tr><tr><td>H</td><td>-3.36518052</td><td>3.52907586</td><td>-3.25637003</td></tr><tr><td>H</td><td>-4.49746312</td><td>-0.09424832</td><td>-1.63457469</td></tr><tr><td>N</td><td>3.44826652</td><td>4.75873919</td><td>0.41751863</td></tr><tr><td>C</td><td>3.56546361</td><td>3.52980071</td><td>-0.17113785</td></tr><tr><td>H</td><td>3.87259181</td><td>3.41948837</td><td>-1.20054462</td></tr><tr><td>N</td><td>3.26407007</td><td>2.53788351</td><td>0.63805574</td></tr><tr><td>C</td><td>2.93544542</td><td>3.15633085</td><td>1.83602859</td></tr><tr><td>C</td><td>2.56128382</td><td>2.69008728</td><td>3.10340960</td></tr><tr><td>N</td><td>2.45195456</td><td>1.32623020</td><td>3.40332072</td></tr><tr><td>H</td><td>2.39517116</td><td>1.19475813</td><td>4.40929475</td></tr><tr><td>H</td><td>3.20882828</td><td>0.77647045</td><td>3.01008384</td></tr><tr><td>N</td><td>2.26489467</td><td>3.56346167</td><td>4.05935373</td></tr><tr><td>C</td><td>2.36637325</td><td>4.87863426</td><td>3.79240729</td></tr><tr><td>H</td><td>2.10992124</td><td>5.54725502</td><td>4.60635389</td></tr><tr><td>N</td><td>2.75954748</td><td>5.44701101</td><td>2.65376669</td></tr><tr><td>C</td><td>3.03171179</td><td>4.54926164</td><td>1.71371870</td></tr><tr><td>H</td><td>3.63357229</td><td>5.65753263</td><td>-0.00460048</td></tr></table>
42

Carbo_G_2ndS-3

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.09313977</td></tr><tr><td>N</td><td>2.04782086</td><td>0.00000000</td><td>-0.39459953</td></tr><tr><td>H</td><td>2.53939464</td><td>0.84622758</td><td>-0.11241441</td></tr><tr><td>H</td><td>2.09722637</td><td>-0.06252881</td><td>-1.41493411</td></tr><tr><td>H</td><td>2.55249546</td><td>-0.79961397</td><td>-0.01559446</td></tr><tr><td>H</td><td>0.47832097</td><td>-0.79403514</td><td>2.51562722</td></tr><tr><td>H</td><td>-0.98705486</td><td>-0.06832409</td><td>2.35003639</td></tr><tr><td>H</td><td>0.36857501</td><td>0.85010297</td><td>2.51616855</td></tr><tr><td>O</td><td>-0.10216816</td><td>-0.10198682</td><td>-2.02130459</td></tr><tr><td>C</td><td>-1.20196565</td><td>0.18475216</td><td>-2.67114896</td></tr><tr><td>O</td><td>-1.37435658</td><td>-0.16628000</td><td>-3.82897893</td></tr><tr><td>C</td><td>-2.79906009</td><td>0.10978241</td><td>-0.76764468</td></tr><tr><td>O</td><td>-2.01981223</td><td>-0.12571020</td><td>0.24189775</td></tr><tr><td>O</td><td>-3.94125766</td><td>-0.36140870</td><td>-0.83334523</td></tr><tr><td>C</td><td>-2.27154915</td><td>0.98733797</td><td>-1.90225490</td></tr><tr><td>C</td><td>-1.76911679</td><td>2.42641752</td><td>-1.50082986</td></tr><tr><td>C</td><td>-3.33605680</td><td>1.65877665</td><td>-2.81273740</td></tr><tr><td>C</td><td>-2.57410201</td><td>3.00260707</td><td>-2.69288230</td></tr><tr><td>H</td><td>-0.69026993</td><td>2.57893074</td><td>-1.50083975</td></tr><tr><td>H</td><td>-2.16681459</td><td>2.73092570</td><td>-0.53114844</td></tr><tr><td>H</td><td>-3.44033647</td><td>1.24446331</td><td>-3.81408394</td></tr><tr><td>H</td><td>-4.30997635</td><td>1.68445844</td><td>-2.32349260</td></tr><tr><td>H</td><td>-1.94150272</td><td>3.19676586</td><td>-3.55988244</td></tr><tr><td>H</td><td>-3.17474954</td><td>3.88861522</td><td>-2.49043020</td></tr><tr><td>H</td><td>-4.36026784</td><td>-1.04425873</td><td>-2.42198161</td></tr><tr><td>N</td><td>-3.54632706</td><td>-1.49284692</td><td>-5.08140634</td></tr><tr><td>C</td><td>-3.73255419</td><td>-2.01190643</td><td>-6.35466377</td></tr><tr><td>H</td><td>-3.00825998</td><td>-1.84379889</td><td>-7.13639837</td></tr><tr><td>N</td><td>-4.83949773</td><td>-2.69213847</td><td>-6.47232060</td></tr><tr><td>C</td><td>-5.42298681</td><td>-2.63347415</td><td>-5.22863383</td></tr><tr><td>C</td><td>-6.65078491</td><td>-3.21977579</td><td>-4.75531637</td></tr><tr><td>N</td><td>-6.83696067</td><td>-2.90535621</td><td>-3.32386952</td></tr><tr><td>C</td><td>-6.03850208</td><td>-2.17627411</td><td>-2.52661687</td></tr><tr><td>N</td><td>-4.91824142</td><td>-1.64587028</td><td>-3.04705819</td></tr><tr><td>C</td><td>-4.62635732</td><td>-1.89504110</td><td>-4.37191880</td></tr><tr><td>H</td><td>-2.73801430</td><td>-0.96349597</td><td>-4.72959492</td></tr><tr><td>O</td><td>-7.48695751</td><td>-3.88474531</td><td>-5.29591625</td></tr><tr><td>N</td><td>-6.31247001</td><td>-1.95990808</td><td>-1.23683517</td></tr><tr><td>H</td><td>-5.64893903</td><td>-1.43520911</td><td>-0.67263081</td></tr><tr><td>H</td><td>-7.14967545</td><td>-2.32182953</td><td>-0.81207313</td></tr><tr><td>H</td><td>-7.67943882</td><td>-3.31714643</td><td>-2.94025454</td></tr></table>
Carbo_G_2ndS-4

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.09855302</td></tr><tr><td>N</td><td>2.03830095</td><td>0.00000000</td><td>-0.37372360</td></tr><tr><td>H</td><td>2.52653712</td><td>0.84633608</td><td>-0.08516449</td></tr><tr><td>H</td><td>2.09477449</td><td>-0.06121116</td><td>-1.39451433</td></tr><tr><td>H</td><td>2.53785525</td><td>-0.80110959</td><td>0.00973207</td></tr><tr><td>H</td><td>0.50597618</td><td>-0.77913890</td><td>2.51726666</td></tr><tr><td>H</td><td>-0.97922587</td><td>-0.09967443</td><td>2.37417160</td></tr><tr><td>H</td><td>0.34660727</td><td>0.86028456</td><td>2.52036899</td></tr><tr><td>O</td><td>-0.07425983</td><td>-0.10175561</td><td>-2.01596275</td></tr><tr><td>C</td><td>-1.14708364</td><td>0.17109169</td><td>-2.72521919</td></tr><tr><td>O</td><td>-1.19451558</td><td>-0.04539018</td><td>-3.92004131</td></tr><tr><td>C</td><td>-2.77514833</td><td>-0.00291655</td><td>-0.80422919</td></tr><tr><td>O</td><td>-2.03126248</td><td>-0.14260079</td><td>0.21221665</td></tr><tr><td>O</td><td>-3.93677619</td><td>-0.54077765</td><td>-0.75158809</td></tr><tr><td>C</td><td>-2.32279917</td><td>0.84536519</td><td>-1.97097917</td></tr><tr><td>C</td><td>-1.92141202</td><td>2.31917707</td><td>-1.53342555</td></tr><tr><td>C</td><td>-3.39483988</td><td>1.47456710</td><td>-2.90498707</td></tr><tr><td>C</td><td>-2.71282002</td><td>2.85544645</td><td>-2.74875064</td></tr><tr><td>H</td><td>-0.85331139</td><td>2.52853286</td><td>-1.48477990</td></tr><tr><td>H</td><td>-2.37727521</td><td>2.58816694</td><td>-0.57914095</td></tr><tr><td>H</td><td>-3.43881642</td><td>1.05512811</td><td>-3.90429087</td></tr><tr><td>H</td><td>-4.38970375</td><td>1.44916790</td><td>-2.46043406</td></tr><tr><td>H</td><td>-2.06171398</td><td>3.09075642</td><td>-3.59129713</td></tr><tr><td>H</td><td>-3.36621373</td><td>3.70585047</td><td>-2.55847127</td></tr><tr><td>H</td><td>-4.28172024</td><td>-0.77273994</td><td>-1.68481676</td></tr><tr><td>N</td><td>-6.78884352</td><td>-3.28116884</td><td>-6.30938305</td></tr><tr><td>C</td><td>-7.46776676</td><td>-3.24769034</td><td>-5.09952473</td></tr><tr><td>H</td><td>-8.46960393</td><td>-3.63867953</td><td>-5.00519175</td></tr><tr><td>N</td><td>-6.77106798</td><td>-2.70889889</td><td>-4.14006580</td></tr><tr><td>C</td><td>-5.57230806</td><td>-2.36703628</td><td>-4.73594706</td></tr><tr><td>C</td><td>-4.41079494</td><td>-1.75461266</td><td>-4.21015028</td></tr><tr><td>C</td><td>-3.51553370</td><td>-1.96659059</td><td>-6.49898232</td></tr><tr><td>N</td><td>-4.58666417</td><td>-2.54086325</td><td>-6.99973204</td></tr><tr><td>C</td><td>-5.56508805</td><td>-2.71685350</td><td>-6.09286446</td></tr><tr><td>H</td><td>-7.11767392</td><td>-3.64938583</td><td>-7.18939799</td></tr><tr><td>O</td><td>-4.15884395</td><td>-1.37075021</td><td>-3.05542302</td></tr><tr><td>N</td><td>-3.41423221</td><td>-1.58150685</td><td>-5.18323472</td></tr><tr><td>H</td><td>-2.56470827</td><td>-1.12943335</td><td>-4.84010525</td></tr><tr><td>N</td><td>-2.42774075</td><td>-1.75997988</td><td>-7.28406718</td></tr><tr><td>H</td><td>-2.55050264</td><td>-1.92078462</td><td>-8.27065793</td></tr><tr><td>H</td><td>-1.69505449</td><td>-1.13281928</td><td>-6.99558823</td></tr></table>
Carbo_G_2ndS-5

<table><tr><td>Pt</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>2.09690834</td></tr><tr><td>N</td><td>2.04061512</td><td>0.00000000</td><td>-0.37247653</td></tr><tr><td>H</td><td>2.52816570</td><td>0.84792498</td><td>-0.08728800</td></tr><tr><td>H</td><td>2.10197412</td><td>-0.06637326</td><td>-1.39247666</td></tr><tr><td>H</td><td>2.54069559</td><td>-0.79858239</td><td>0.01561964</td></tr><tr><td>H</td><td>0.49311179</td><td>-0.78784856</td><td>2.51475187</td></tr><tr><td>H</td><td>-0.98083511</td><td>-0.08313727</td><td>2.37207209</td></tr><tr><td>H</td><td>0.36126965</td><td>0.85408929</td><td>2.51902590</td></tr><tr><td>O</td><td>-0.08621349</td><td>-0.10896485</td><td>-2.01617400</td></tr><tr><td>C</td><td>-1.18672085</td><td>0.12494677</td><td>-2.69083805</td></tr><tr><td>O</td><td>-1.32538198</td><td>-0.22915140</td><td>-3.84533440</td></tr><tr><td>C</td><td>-2.79324273</td><td>0.06494011</td><td>-0.79399042</td></tr><tr><td>O</td><td>-2.03179716</td><td>-0.13545788</td><td>0.20567303</td></tr><tr><td>O</td><td>-3.95620394</td><td>-0.44566246</td><td>-0.74803315</td></tr><tr><td>C</td><td>-2.30920913</td><td>0.90378469</td><td>-1.95234895</td></tr><tr><td>C</td><td>-1.83192495</td><td>2.35814745</td><td>-1.55519271</td></tr><tr><td>C</td><td>-3.34501956</td><td>1.56328333</td><td>-2.90912446</td></tr><tr><td>C</td><td>-2.56088468</td><td>2.89397935</td><td>-2.81060566</td></tr><tr><td>H</td><td>-0.75550351</td><td>2.50802856</td><td>-1.48335728</td></tr><tr><td>H</td><td>-2.29872244</td><td>2.68726852</td><td>-0.62508581</td></tr><tr><td>H</td><td>-3.43631088</td><td>1.10989849</td><td>-3.89242877</td></tr><tr><td>H</td><td>-4.33343993</td><td>1.63138074</td><td>-2.45746553</td></tr><tr><td>H</td><td>-1.87914047</td><td>3.03196192</td><td>-3.65068276</td></tr><tr><td>H</td><td>-3.14950061</td><td>3.80079363</td><td>-2.67935071</td></tr><tr><td>H</td><td>-4.55259457</td><td>-0.46736961</td><td>-1.63423936</td></tr><tr><td>N</td><td>-4.30432976</td><td>-3.45965380</td><td>-6.19204218</td></tr><tr><td>C</td><td>-3.26523026</td><td>-2.73269241</td><td>-5.83027907</td></tr><tr><td>H</td><td>-2.29055758</td><td>-2.78292603</td><td>-6.29311106</td></tr><tr><td>N</td><td>-3.51093026</td><td>-1.88134319</td><td>-4.80024271</td></tr><tr><td>C</td><td>-4.83920177</td><td>-2.07379960</td><td>-4.46495493</td></tr><tr><td>C</td><td>-5.69609140</td><td>-1.51380951</td><td>-3.50697959</td></tr><tr><td>C</td><td>-7.38273612</td><td>-3.00163784</td><td>-4.50945901</td></tr><tr><td>N</td><td>-6.57657651</td><td>-3.52878435</td><td>-5.38859575</td></tr><tr><td>C</td><td>-5.30711377</td><td>-3.06459136</td><td>-5.35774001</td></tr><tr><td>O</td><td>-5.49202320</td><td>-0.63237175</td><td>-2.62808321</td></tr><tr><td>N</td><td>-6.98255976</td><td>-2.03983045</td><td>-3.59985813</td></tr><tr><td>H</td><td>-7.62662404</td><td>-1.69929213</td><td>-2.89694655</td></tr><tr><td>N</td><td>-8.67479755</td><td>-3.43114423</td><td>-4.41476942</td></tr><tr><td>H</td><td>-8.96047459</td><td>-4.04299130</td><td>-5.16494115</td></tr><tr><td>H</td><td>-9.38566957</td><td>-2.80659012</td><td>-4.06742303</td></tr><tr><td>H</td><td>-2.83796728</td><td>-1.21813456</td><td>-4.41700819</td></tr></table>
[OxaliPt+H+A]$^+$ complex

45

<table><thead><tr><th></th><th></th><th></th><th></th></tr></thead><tbody><tr><td>Oxal</td><td>N1-1</td><td></td><td></td></tr><tr><td>H</td><td></td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td></td><td>0.00000000</td><td>0.00000000</td><td>1.01003506</td></tr><tr><td>C</td><td></td><td>1.09901157</td><td>0.00000000</td><td>1.84634445</td></tr><tr><td>H</td><td></td><td>2.10613382</td><td>0.02060863</td><td>1.45782896</td></tr><tr><td>N</td><td></td><td>0.77880975</td><td>-0.02814667</td><td>3.11510403</td></tr><tr><td>C</td><td></td><td>-0.59602038</td><td>-0.04248759</td><td>3.11284702</td></tr><tr><td>C</td><td></td><td>-1.51006715</td><td>-0.10492890</td><td>4.18298187</td></tr><tr><td>N</td><td></td><td>-2.83787454</td><td>-0.09207711</td><td>3.84470977</td></tr><tr><td>C</td><td></td><td>-3.19374482</td><td>-0.11080945</td><td>2.52064532</td></tr><tr><td>N</td><td></td><td>-2.40286662</td><td>-0.07654591</td><td>1.47757339</td></tr><tr><td>C</td><td></td><td>-1.10399929</td><td>-0.02941959</td><td>1.81645558</td></tr><tr><td>O</td><td></td><td>-3.44877494</td><td>-1.45281710</td><td>6.32675626</td></tr><tr><td>O</td><td></td><td>-6.13475334</td><td>-2.51897517</td><td>5.97655949</td></tr><tr><td>C</td><td></td><td>-3.70479886</td><td>-2.72719783</td><td>6.37503111</td></tr><tr><td>C</td><td></td><td>-5.16715908</td><td>-3.22816477</td><td>6.13360682</td></tr><tr><td>O</td><td></td><td>-2.88534037</td><td>-3.58115562</td><td>6.65195441</td></tr><tr><td>O</td><td></td><td>-5.23464478</td><td>-4.54487814</td><td>6.15013425</td></tr><tr><td>N</td><td></td><td>-1.10873527</td><td>-0.15384081</td><td>5.45759951</td></tr><tr><td>H</td><td></td><td>-4.25912157</td><td>-0.17928993</td><td>2.33428643</td></tr><tr><td>H</td><td></td><td>-1.72948597</td><td>-0.57321959</td><td>6.14543406</td></tr><tr><td>H</td><td></td><td>-0.11250376</td><td>-0.23849753</td><td>5.60510907</td></tr><tr><td>H</td><td></td><td>-4.32846905</td><td>-4.86441141</td><td>6.34077015</td></tr><tr><td>C</td><td></td><td>-6.75029474</td><td>1.69773535</td><td>4.86527806</td></tr><tr><td>C</td><td></td><td>-7.48124586</td><td>2.99805813</td><td>4.53052200</td></tr><tr><td>C</td><td></td><td>-8.91254836</td><td>2.96165112</td><td>5.09726200</td></tr><tr><td>C</td><td></td><td>-8.92242412</td><td>2.66344397</td><td>6.60310808</td></tr><tr><td>C</td><td></td><td>-8.15678378</td><td>1.37107209</td><td>6.93595565</td></tr><tr><td>C</td><td></td><td>-6.73490672</td><td>1.43364727</td><td>6.37272194</td></tr><tr><td>H</td><td></td><td>-9.40442959</td><td>3.91607283</td><td>4.89776417</td></tr><tr><td>H</td><td></td><td>-6.93367642</td><td>3.84525721</td><td>4.96347607</td></tr><tr><td>H</td><td></td><td>-7.50353464</td><td>3.14911774</td><td>3.44699366</td></tr><tr><td>H</td><td></td><td>-7.24419071</td><td>0.85633965</td><td>4.36883152</td></tr><tr><td>H</td><td></td><td>-8.47315073</td><td>3.50232601</td><td>7.14740102</td></tr><tr><td>H</td><td></td><td>-9.95044880</td><td>2.57862501</td><td>6.96173166</td></tr><tr><td>H</td><td></td><td>-8.67605510</td><td>0.50646430</td><td>6.50500787</td></tr><tr><td>H</td><td></td><td>-6.18827316</td><td>2.25049049</td><td>6.85838982</td></tr><tr><td>H</td><td></td><td>-9.49125165</td><td>2.19726225</td><td>4.56627950</td></tr><tr><td>N</td><td></td><td>-5.93052262</td><td>0.19558570</td><td>6.61298599</td></tr><tr><td>H</td><td></td><td>-5.59642500</td><td>0.16432126</td><td>7.57524147</td></tr><tr><td>H</td><td></td><td>-6.46101477</td><td>-0.67187875</td><td>6.46087828</td></tr><tr><td>Pt</td><td></td><td>-4.35799733</td><td>0.04387432</td><td>5.26632633</td></tr><tr><td>N</td><td></td><td>-5.32018904</td><td>1.66274483</td><td>4.38408713</td></tr><tr><td>H</td><td></td><td>-5.30134198</td><td>1.64754547</td><td>3.36464936</td></tr><tr><td>H</td><td></td><td>-4.84413458</td><td>2.52384788</td><td>4.65982519</td></tr><tr><td>H</td><td></td><td>-8.12008989</td><td>1.21459030</td><td>8.01774505</td></tr></tbody></table>
45

Oxal_N1-2

<table><tr><td>H</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>1.00994484</td></tr><tr><td>C</td><td>1.09898354</td><td>0.00000000</td><td>1.84630718</td></tr><tr><td>H</td><td>2.10616042</td><td>0.01979243</td><td>1.45793516</td></tr><tr><td>N</td><td>0.77842876</td><td>-0.02737613</td><td>3.11492401</td></tr><tr><td>C</td><td>-0.59641937</td><td>-0.04113964</td><td>3.11259908</td></tr><tr><td>C</td><td>-1.51000506</td><td>-0.10270639</td><td>4.18416133</td></tr><tr><td>N</td><td>-2.83874605</td><td>-0.08887730</td><td>3.84485593</td></tr><tr><td>C</td><td>-3.19345686</td><td>-0.10556709</td><td>2.52091774</td></tr><tr><td>N</td><td>-2.40334413</td><td>-0.07295847</td><td>1.47731839</td></tr><tr><td>C</td><td>-1.10407961</td><td>-0.02825149</td><td>1.81654740</td></tr><tr><td>Pt</td><td>-4.35438954</td><td>0.04258198</td><td>5.27018360</td></tr><tr><td>O</td><td>-3.42440992</td><td>-1.39279230</td><td>6.37278129</td></tr><tr><td>O</td><td>-6.07962230</td><td>-2.59095481</td><td>6.14054148</td></tr><tr><td>C</td><td>-3.64608133</td><td>-2.68823701</td><td>6.47024578</td></tr><tr><td>C</td><td>-5.03691893</td><td>-3.20130123</td><td>6.01561156</td></tr><tr><td>O</td><td>-2.86487062</td><td>-3.46487109</td><td>6.95140736</td></tr><tr><td>O</td><td>-4.96206248</td><td>-4.43167027</td><td>5.52803530</td></tr><tr><td>N</td><td>-1.10742206</td><td>-0.15140632</td><td>5.45690019</td></tr><tr><td>H</td><td>-4.25899360</td><td>-0.16990348</td><td>2.33442676</td></tr><tr><td>H</td><td>-1.73177619</td><td>-0.55710273</td><td>6.15245225</td></tr><tr><td>H</td><td>-0.11108917</td><td>-0.23468381</td><td>5.60414021</td></tr><tr><td>H</td><td>-5.86287918</td><td>-4.73288165</td><td>5.32696977</td></tr><tr><td>C</td><td>-6.78689992</td><td>1.65170222</td><td>4.89990788</td></tr><tr><td>C</td><td>-7.54839061</td><td>2.93570204</td><td>4.56887794</td></tr><tr><td>C</td><td>-8.96273650</td><td>2.88684967</td><td>5.17517438</td></tr><tr><td>C</td><td>-8.92645877</td><td>2.61017458</td><td>6.68464986</td></tr><tr><td>C</td><td>-8.13237535</td><td>1.33421465</td><td>7.01337522</td></tr><tr><td>C</td><td>-6.72728855</td><td>1.40848358</td><td>6.41061854</td></tr><tr><td>H</td><td>-9.47436163</td><td>3.83094565</td><td>4.97610236</td></tr><tr><td>H</td><td>-7.00203839</td><td>3.79692756</td><td>4.97483569</td></tr><tr><td>H</td><td>-7.60236591</td><td>3.07166506</td><td>3.48444141</td></tr><tr><td>H</td><td>-7.28187954</td><td>0.79631219</td><td>4.42889867</td></tr><tr><td>H</td><td>-8.47447914</td><td>3.46306549</td><td>7.20431684</td></tr><tr><td>H</td><td>-9.94265314</td><td>2.51586039</td><td>7.07346404</td></tr><tr><td>H</td><td>-8.65083551</td><td>0.45643200</td><td>6.60847110</td></tr><tr><td>H</td><td>-6.18068220</td><td>2.24076086</td><td>6.86922549</td></tr><tr><td>H</td><td>-9.54453942</td><td>2.10648890</td><td>4.67129374</td></tr><tr><td>N</td><td>-5.89739841</td><td>0.18730893</td><td>6.65059971</td></tr><tr><td>H</td><td>-5.52316019</td><td>0.18525341</td><td>7.59875481</td></tr><tr><td>H</td><td>-6.41971122</td><td>-0.69188543</td><td>6.55041788</td></tr><tr><td>N</td><td>-5.37180241</td><td>1.63283511</td><td>4.37706797</td></tr><tr><td>H</td><td>-5.38337587</td><td>1.60148258</td><td>3.35808797</td></tr><tr><td>H</td><td>-4.90359497</td><td>2.50681314</td><td>4.62393871</td></tr><tr><td>H</td><td>-8.06363716</td><td>1.19288203</td><td>8.09567147</td></tr></table>
45

Oxal_N1-3

<table><tr><td>H</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>1.01026840</td></tr><tr><td>C</td><td>1.09917412</td><td>0.00000000</td><td>1.84619701</td></tr><tr><td>H</td><td>2.10619643</td><td>0.01874223</td><td>1.45723646</td></tr><tr><td>N</td><td>0.77993383</td><td>-0.02610171</td><td>3.11548280</td></tr><tr><td>C</td><td>-0.59460165</td><td>-0.04098686</td><td>3.11320037</td></tr><tr><td>C</td><td>-1.51054121</td><td>-0.09375910</td><td>4.17937666</td></tr><tr><td>N</td><td>-2.83457271</td><td>-0.09303970</td><td>3.84374199</td></tr><tr><td>C</td><td>-3.19522268</td><td>-0.10623688</td><td>2.51976922</td></tr><tr><td>N</td><td>-2.40228309</td><td>-0.06866244</td><td>1.47826670</td></tr><tr><td>C</td><td>-1.10399534</td><td>-0.02840177</td><td>1.81613185</td></tr><tr><td>O</td><td>-3.53775297</td><td>-1.79695438</td><td>6.04848227</td></tr><tr><td>O</td><td>-6.39996344</td><td>-2.43277789</td><td>5.53571545</td></tr><tr><td>C</td><td>-4.07299410</td><td>-2.92973205</td><td>6.07940239</td></tr><tr><td>C</td><td>-5.58851580</td><td>-3.33903539</td><td>5.78123622</td></tr><tr><td>O</td><td>-3.36847287</td><td>-3.95220171</td><td>6.41797673</td></tr><tr><td>O</td><td>-5.69156809</td><td>-4.56763266</td><td>5.87584560</td></tr><tr><td>N</td><td>-1.10592644</td><td>-0.11743171</td><td>5.45750190</td></tr><tr><td>H</td><td>-4.26142110</td><td>-0.17003973</td><td>2.33609292</td></tr><tr><td>H</td><td>-1.72126704</td><td>-0.48636699</td><td>6.16820026</td></tr><tr><td>H</td><td>-0.11087737</td><td>-0.20338752</td><td>5.61191781</td></tr><tr><td>H</td><td>-4.06277500</td><td>-4.68796749</td><td>6.33504802</td></tr><tr><td>C</td><td>-6.67183448</td><td>1.68998193</td><td>4.98931910</td></tr><tr><td>C</td><td>-7.37870834</td><td>3.02592516</td><td>4.76636626</td></tr><tr><td>C</td><td>-8.84491183</td><td>2.92384737</td><td>5.22817298</td></tr><tr><td>C</td><td>-8.95436120</td><td>2.44206088</td><td>6.68186866</td></tr><tr><td>C</td><td>-8.20582588</td><td>1.11654851</td><td>6.90618621</td></tr><tr><td>C</td><td>-6.75007567</td><td>1.24612425</td><td>6.45047617</td></tr><tr><td>H</td><td>-9.32699404</td><td>3.89722168</td><td>5.11499250</td></tr><tr><td>H</td><td>-6.86499952</td><td>3.81153489</td><td>5.33550804</td></tr><tr><td>H</td><td>-7.33045292</td><td>3.30797737</td><td>3.71012759</td></tr><tr><td>H</td><td>-7.12865516</td><td>0.91660282</td><td>4.36421866</td></tr><tr><td>H</td><td>-8.54900708</td><td>3.20741710</td><td>7.35416622</td></tr><tr><td>H</td><td>-10.00405448</td><td>2.31624298</td><td>6.95562353</td></tr><tr><td>H</td><td>-8.68693686</td><td>0.30948608</td><td>6.34161218</td></tr><tr><td>H</td><td>-6.24475945</td><td>2.00176540</td><td>7.06445285</td></tr><tr><td>H</td><td>-9.38204258</td><td>2.23234382</td><td>4.56928761</td></tr><tr><td>N</td><td>-5.95670753</td><td>-0.01280807</td><td>6.58916170</td></tr><tr><td>H</td><td>-5.67730643</td><td>-0.14952487</td><td>7.55900448</td></tr><tr><td>H</td><td>-6.46198701</td><td>-0.87563486</td><td>6.29076056</td></tr><tr><td>Pt</td><td>-4.35369103</td><td>-0.05528389</td><td>5.27211315</td></tr><tr><td>N</td><td>-5.20964710</td><td>1.70062851</td><td>4.60632101</td></tr><tr><td>H</td><td>-5.11545349</td><td>1.83425531</td><td>3.59939386</td></tr><tr><td>H</td><td>-4.74369521</td><td>2.49912181</td><td>5.04186131</td></tr><tr><td>H</td><td>-8.23941970</td><td>0.83095200</td><td>7.96127722</td></tr></table>
45

Oxal_N3-1

<table><tr><td>H</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>1.01756841</td></tr><tr><td>C</td><td>1.07815289</td><td>0.00000000</td><td>1.88125936</td></tr><tr><td>H</td><td>2.07848679</td><td>-0.20074404</td><td>1.52881723</td></tr><tr><td>N</td><td>0.74831674</td><td>0.26430648</td><td>3.11834887</td></tr><tr><td>C</td><td>-0.61084979</td><td>0.47224594</td><td>3.07171259</td></tr><tr><td>C</td><td>-1.53579205</td><td>0.83647604</td><td>4.07084280</td></tr><tr><td>N</td><td>-2.82584724</td><td>1.03203099</td><td>3.70732167</td></tr><tr><td>C</td><td>-3.17960167</td><td>0.84762528</td><td>2.45440387</td></tr><tr><td>N</td><td>-2.39698933</td><td>0.45974051</td><td>1.41877752</td></tr><tr><td>C</td><td>-1.08992010</td><td>0.31273461</td><td>1.77081709</td></tr><tr><td>O</td><td>-1.36785226</td><td>0.68622937</td><td>-1.26483501</td></tr><tr><td>O</td><td>-3.29356551</td><td>2.28549783</td><td>-2.75647681</td></tr><tr><td>C</td><td>-1.05833823</td><td>1.82179407</td><td>-1.81888977</td></tr><tr><td>C</td><td>-2.15663637</td><td>2.64886989</td><td>-2.56245903</td></tr><tr><td>O</td><td>0.06946805</td><td>2.27752113</td><td>-1.84422913</td></tr><tr><td>O</td><td>-1.68573641</td><td>3.80321710</td><td>-2.99196582</td></tr><tr><td>H</td><td>-4.21830779</td><td>1.04599463</td><td>2.21528286</td></tr><tr><td>N</td><td>-1.19187877</td><td>1.00603232</td><td>5.34882550</td></tr><tr><td>H</td><td>-1.88579178</td><td>1.30239259</td><td>6.01687762</td></tr><tr><td>H</td><td>-0.23195296</td><td>0.89027384</td><td>5.63391560</td></tr><tr><td>H</td><td>-0.73801511</td><td>3.82608137</td><td>-2.74766911</td></tr><tr><td>C</td><td>-5.91757801</td><td>-0.78938290</td><td>-0.98172797</td></tr><tr><td>C</td><td>-7.16283546</td><td>-1.64262303</td><td>-0.74049419</td></tr><tr><td>C</td><td>-8.08304760</td><td>-1.59514807</td><td>-1.97438911</td></tr><tr><td>C</td><td>-7.34129841</td><td>-2.00126736</td><td>-3.25567774</td></tr><tr><td>C</td><td>-6.07135769</td><td>-1.16032125</td><td>-3.47332623</td></tr><tr><td>C</td><td>-5.16802796</td><td>-1.23130392</td><td>-2.23974652</td></tr><tr><td>H</td><td>-8.94087683</td><td>-2.25078967</td><td>-1.81041255</td></tr><tr><td>H</td><td>-6.86130248</td><td>-2.67967164</td><td>-0.54387476</td></tr><tr><td>H</td><td>-7.69611924</td><td>-1.28854150</td><td>0.14695925</td></tr><tr><td>H</td><td>-6.20425284</td><td>0.26074475</td><td>-1.09685760</td></tr><tr><td>H</td><td>-7.07007774</td><td>-3.06217876</td><td>-3.20350514</td></tr><tr><td>H</td><td>-8.00001684</td><td>-1.89379247</td><td>-4.12005611</td></tr><tr><td>H</td><td>-6.34229052</td><td>-0.11417033</td><td>-3.66053287</td></tr><tr><td>H</td><td>-4.83314049</td><td>-2.26506904</td><td>-2.09470881</td></tr><tr><td>H</td><td>-8.48416236</td><td>-0.58139324</td><td>-2.08621690</td></tr><tr><td>N</td><td>-3.92704971</td><td>-0.40338405</td><td>-2.34550500</td></tr><tr><td>H</td><td>-3.23657073</td><td>-0.86465456</td><td>-2.93622592</td></tr><tr><td>H</td><td>-4.08929890</td><td>0.52360880</td><td>-2.75923044</td></tr><tr><td>Pt</td><td>-3.13971668</td><td>0.02448150</td><td>-0.47206583</td></tr><tr><td>N</td><td>-4.93459490</td><td>-0.81204307</td><td>0.16397985</td></tr><tr><td>H</td><td>-5.34631050</td><td>-0.34645540</td><td>0.97169724</td></tr><tr><td>H</td><td>-4.76760118</td><td>-1.77789419</td><td>0.45293757</td></tr><tr><td>H</td><td>-5.52499973</td><td>-1.51096996</td><td>-4.35346688</td></tr></table>
45

Oxal_N3-2

<table><tr><td>H</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>1.01928927</td></tr><tr><td>C</td><td>1.07437171</td><td>0.00000000</td><td>1.88652918</td></tr><tr><td>H</td><td>2.07766030</td><td>-0.18709834</td><td>1.53503038</td></tr><tr><td>N</td><td>0.73822736</td><td>0.24763912</td><td>3.12588517</td></tr><tr><td>C</td><td>-0.62242835</td><td>0.44310725</td><td>3.07655946</td></tr><tr><td>C</td><td>-1.55415664</td><td>0.78464572</td><td>4.07693175</td></tr><tr><td>N</td><td>-2.84605482</td><td>0.96701429</td><td>3.71313853</td></tr><tr><td>C</td><td>-3.19377583</td><td>0.79410708</td><td>2.45671032</td></tr><tr><td>N</td><td>-2.40353733</td><td>0.43252406</td><td>1.41793461</td></tr><tr><td>C</td><td>-1.09525865</td><td>0.29422506</td><td>1.77179305</td></tr><tr><td>O</td><td>-1.34599941</td><td>0.64388777</td><td>-1.25921788</td></tr><tr><td>O</td><td>-3.14643526</td><td>2.29398445</td><td>-2.85604629</td></tr><tr><td>C</td><td>-0.98776616</td><td>1.79169855</td><td>-1.79761720</td></tr><tr><td>C</td><td>-2.11388945</td><td>2.69614018</td><td>-2.36037215</td></tr><tr><td>O</td><td>0.16038574</td><td>2.12850621</td><td>-1.92770713</td></tr><tr><td>O</td><td>-1.78204561</td><td>3.97690944</td><td>-2.28929919</td></tr><tr><td>H</td><td>-4.23522456</td><td>0.97774470</td><td>2.21816321</td></tr><tr><td>N</td><td>-1.21468165</td><td>0.94422312</td><td>5.35773857</td></tr><tr><td>H</td><td>-1.91357772</td><td>1.22266062</td><td>6.02813189</td></tr><tr><td>H</td><td>-0.25370364</td><td>0.83754007</td><td>5.64270072</td></tr><tr><td>H</td><td>-2.48592165</td><td>4.49690805</td><td>-2.70982399</td></tr><tr><td>C</td><td>-5.10162045</td><td>-1.22695710</td><td>-2.31272655</td></tr><tr><td>C</td><td>-5.96410450</td><td>-1.16126067</td><td>-3.57557523</td></tr><tr><td>C</td><td>-7.23889999</td><td>-2.00431378</td><td>-3.39926058</td></tr><tr><td>C</td><td>-8.02418573</td><td>-1.59627033</td><td>-2.14492780</td></tr><tr><td>C</td><td>-7.14567746</td><td>-1.63901078</td><td>-0.88117679</td></tr><tr><td>C</td><td>-5.89346003</td><td>-0.78445385</td><td>-1.08007724</td></tr><tr><td>H</td><td>-7.86808416</td><td>-1.90122843</td><td>-4.28593094</td></tr><tr><td>H</td><td>-6.23149419</td><td>-0.11609466</td><td>-3.77405035</td></tr><tr><td>H</td><td>-5.38767535</td><td>-1.51207899</td><td>-4.43623192</td></tr><tr><td>H</td><td>-4.77070717</td><td>-2.25995496</td><td>-2.15422303</td></tr><tr><td>H</td><td>-8.42308186</td><td>-0.58344481</td><td>-2.27297188</td></tr><tr><td>H</td><td>-8.88608098</td><td>-2.25289217</td><td>-2.00835731</td></tr><tr><td>H</td><td>-6.84915293</td><td>-2.67510350</td><td>-0.67234345</td></tr><tr><td>H</td><td>-6.17840170</td><td>0.26488814</td><td>-1.20718654</td></tr><tr><td>H</td><td>-6.96697724</td><td>-3.06431906</td><td>-3.33454160</td></tr><tr><td>N</td><td>-4.95298464</td><td>-0.80307856</td><td>0.10010683</td></tr><tr><td>H</td><td>-5.39256934</td><td>-0.33059632</td><td>0.88865112</td></tr><tr><td>H</td><td>-4.80118485</td><td>-1.76752065</td><td>0.40153768</td></tr><tr><td>Pt</td><td>-3.12583705</td><td>0.02203818</td><td>-0.48494192</td></tr><tr><td>N</td><td>-3.85737332</td><td>-0.40006838</td><td>-2.38160218</td></tr><tr><td>H</td><td>-3.14198415</td><td>-0.86977812</td><td>-2.93532576</td></tr><tr><td>H</td><td>-3.99714131</td><td>0.51723524</td><td>-2.82232262</td></tr><tr><td>H</td><td>-7.70897763</td><td>-1.28460404</td><td>-0.01257620</td></tr></table>
45

Oxal_N3-3

<table><tr><td>H</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>1.01203450</td></tr><tr><td>C</td><td>1.09889594</td><td>0.00000000</td><td>1.85400294</td></tr><tr><td>H</td><td>2.09378702</td><td>-0.18491799</td><td>1.47794067</td></tr><tr><td>N</td><td>0.78993072</td><td>0.24063856</td><td>3.09929929</td></tr><tr><td>C</td><td>-0.57329293</td><td>0.42999410</td><td>3.08518931</td></tr><tr><td>C</td><td>-1.48343293</td><td>0.75920274</td><td>4.11166735</td></tr><tr><td>N</td><td>-2.78467357</td><td>0.93516325</td><td>3.77962930</td></tr><tr><td>C</td><td>-3.16322608</td><td>0.76989195</td><td>2.53159642</td></tr><tr><td>N</td><td>-2.39367381</td><td>0.41683016</td><td>1.47312062</td></tr><tr><td>C</td><td>-1.07944235</td><td>0.28571103</td><td>1.79417230</td></tr><tr><td>Pt</td><td>-3.16271410</td><td>0.04768869</td><td>-0.42189264</td></tr><tr><td>O</td><td>-1.51025502</td><td>1.05258289</td><td>-1.18278004</td></tr><tr><td>O</td><td>-3.85541480</td><td>2.38562712</td><td>-2.46381572</td></tr><tr><td>C</td><td>-1.50878045</td><td>2.12185339</td><td>-1.83907542</td></tr><tr><td>C</td><td>-2.72950576</td><td>2.90111610</td><td>-2.51639351</td></tr><tr><td>O</td><td>-0.39253729</td><td>2.71998956</td><td>-2.06495652</td></tr><tr><td>O</td><td>-2.29256604</td><td>3.94077254</td><td>-3.02551687</td></tr><tr><td>H</td><td>-4.21014934</td><td>0.95283580</td><td>2.31550501</td></tr><tr><td>N</td><td>-1.11534142</td><td>0.91307542</td><td>5.38380490</td></tr><tr><td>H</td><td>-1.80122448</td><td>1.18268160</td><td>6.07163091</td></tr><tr><td>H</td><td>-0.14793316</td><td>0.81057634</td><td>5.64837157</td></tr><tr><td>H</td><td>-0.72586490</td><td>3.52804350</td><td>-2.58867732</td></tr><tr><td>C</td><td>-5.88861787</td><td>-0.89936164</td><td>-0.84646572</td></tr><tr><td>C</td><td>-7.08172766</td><td>-1.82607957</td><td>-0.61958694</td></tr><tr><td>C</td><td>-8.09397822</td><td>-1.66275873</td><td>-1.76960740</td></tr><tr><td>C</td><td>-7.44031621</td><td>-1.87846515</td><td>-3.14207124</td></tr><tr><td>C</td><td>-6.21486467</td><td>-0.97004091</td><td>-3.34486973</td></tr><tr><td>C</td><td>-5.22042738</td><td>-1.15861375</td><td>-2.19642144</td></tr><tr><td>H</td><td>-8.91691924</td><td>-2.36653816</td><td>-1.62785033</td></tr><tr><td>H</td><td>-6.73456544</td><td>-2.86657046</td><td>-0.57655690</td></tr><tr><td>H</td><td>-7.55692918</td><td>-1.60381016</td><td>0.34077862</td></tr><tr><td>H</td><td>-6.21405725</td><td>0.14475941</td><td>-0.81107280</td></tr><tr><td>H</td><td>-7.13693288</td><td>-2.92710611</td><td>-3.24393131</td></tr><tr><td>H</td><td>-8.16662200</td><td>-1.68949674</td><td>-3.93539872</td></tr><tr><td>H</td><td>-6.52399328</td><td>0.08095058</td><td>-3.38170538</td></tr><tr><td>H</td><td>-4.85313119</td><td>-2.19224787</td><td>-2.20253689</td></tr><tr><td>H</td><td>-8.53160691</td><td>-0.65919726</td><td>-1.72345099</td></tr><tr><td>N</td><td>-4.01540070</td><td>-0.27919702</td><td>-2.28551711</td></tr><tr><td>H</td><td>-3.35303489</td><td>-0.65691955</td><td>-2.96076807</td></tr><tr><td>H</td><td>-4.21893898</td><td>0.70290994</td><td>-2.57433490</td></tr><tr><td>N</td><td>-4.81322934</td><td>-1.01804656</td><td>0.20953997</td></tr><tr><td>H</td><td>-5.17838961</td><td>-0.70653464</td><td>1.10923680</td></tr><tr><td>H</td><td>-4.55935504</td><td>-2.00017969</td><td>0.33410544</td></tr><tr><td>H</td><td>-5.72657659</td><td>-1.19192236</td><td>-4.29789407</td></tr></table>
45

Oxal_N7-1

<table><tr><td>H</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>1.01100936</td></tr><tr><td>C</td><td>1.09389998</td><td>0.00000000</td><td>1.80620958</td></tr><tr><td>H</td><td>2.10983465</td><td>-0.02664364</td><td>1.43812480</td></tr><tr><td>N</td><td>0.75733360</td><td>-0.00534910</td><td>3.09093490</td></tr><tr><td>C</td><td>-0.63594874</td><td>-0.04191088</td><td>3.12942677</td></tr><tr><td>C</td><td>-1.61209342</td><td>-0.17614410</td><td>4.13152042</td></tr><tr><td>N</td><td>-2.89459555</td><td>-0.12698049</td><td>3.78471022</td></tr><tr><td>C</td><td>-3.22311779</td><td>-0.01737380</td><td>2.48726159</td></tr><tr><td>N</td><td>-2.39306652</td><td>0.00849446</td><td>1.44516870</td></tr><tr><td>C</td><td>-1.12157387</td><td>-0.01003874</td><td>1.81647372</td></tr><tr><td>O</td><td>3.32163966</td><td>-0.85924270</td><td>3.29613321</td></tr><tr><td>O</td><td>6.28403231</td><td>-1.62627861</td><td>1.78979673</td></tr><tr><td>C</td><td>4.59539331</td><td>-0.64544719</td><td>3.16743582</td></tr><tr><td>C</td><td>5.06938329</td><td>-1.08487478</td><td>1.76652146</td></tr><tr><td>O</td><td>5.35790383</td><td>-0.10837033</td><td>3.95295622</td></tr><tr><td>O</td><td>4.40461365</td><td>-0.89603957</td><td>0.77894384</td></tr><tr><td>H</td><td>-4.28346767</td><td>0.03081090</td><td>2.26752398</td></tr><tr><td>N</td><td>-1.30464623</td><td>-0.34087606</td><td>5.47990181</td></tr><tr><td>H</td><td>-0.57722722</td><td>-1.02901430</td><td>5.64772091</td></tr><tr><td>H</td><td>-2.14364804</td><td>-0.54404985</td><td>6.01421644</td></tr><tr><td>H</td><td>6.53564628</td><td>-1.83905797</td><td>0.87665086</td></tr><tr><td>C</td><td>1.78351841</td><td>1.58792834</td><td>7.18685010</td></tr><tr><td>C</td><td>1.33039447</td><td>2.80104573</td><td>8.00036480</td></tr><tr><td>C</td><td>2.14108818</td><td>2.90281698</td><td>9.30515055</td></tr><tr><td>C</td><td>3.65312330</td><td>2.91435300</td><td>9.03960126</td></tr><tr><td>C</td><td>4.09686837</td><td>1.70283198</td><td>8.20125798</td></tr><tr><td>C</td><td>3.28852121</td><td>1.62948349</td><td>6.90439766</td></tr><tr><td>H</td><td>1.84581772</td><td>3.80504386</td><td>9.84523417</td></tr><tr><td>H</td><td>1.47751641</td><td>3.71058363</td><td>7.40342211</td></tr><tr><td>H</td><td>0.26062285</td><td>2.72984784</td><td>8.21759362</td></tr><tr><td>H</td><td>1.56397176</td><td>0.67145802</td><td>7.74626598</td></tr><tr><td>H</td><td>3.92772483</td><td>3.83695744</td><td>8.51523990</td></tr><tr><td>H</td><td>4.20047019</td><td>2.92266234</td><td>9.98465904</td></tr><tr><td>H</td><td>3.94463685</td><td>0.77954176</td><td>8.77542186</td></tr><tr><td>H</td><td>3.50516979</td><td>2.51096612</td><td>6.29126578</td></tr><tr><td>H</td><td>1.88789450</td><td>2.05665514</td><td>9.95454990</td></tr><tr><td>N</td><td>3.61315718</td><td>0.44764083</td><td>6.04990300</td></tr><tr><td>H</td><td>4.50870162</td><td>0.52077072</td><td>5.54111969</td></tr><tr><td>H</td><td>3.67942791</td><td>-0.39609266</td><td>6.62075758</td></tr><tr><td>Pt</td><td>2.16500097</td><td>0.20503630</td><td>4.59132423</td></tr><tr><td>N</td><td>1.06809061</td><td>1.44168592</td><td>5.87179782</td></tr><tr><td>H</td><td>0.11191571</td><td>1.08704571</td><td>6.00738046</td></tr><tr><td>H</td><td>0.98092360</td><td>2.35837686</td><td>5.43112551</td></tr><tr><td>H</td><td>5.16373776</td><td>1.76314476</td><td>7.96995431</td></tr></table>
45

Oxal_N7-2

<table><tr><td>H</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>1.01129308</td></tr><tr><td>C</td><td>1.09363529</td><td>0.00000000</td><td>1.80468834</td></tr><tr><td>H</td><td>2.10895807</td><td>-0.02973120</td><td>1.43679404</td></tr><tr><td>N</td><td>0.75964884</td><td>-0.01080978</td><td>3.09091969</td></tr><tr><td>C</td><td>-0.63435564</td><td>-0.05612791</td><td>3.13071289</td></tr><tr><td>C</td><td>-1.61102048</td><td>-0.21327742</td><td>4.12877061</td></tr><tr><td>N</td><td>-2.89320095</td><td>-0.16484289</td><td>3.78261747</td></tr><tr><td>C</td><td>-3.22282827</td><td>-0.03962786</td><td>2.48687837</td></tr><tr><td>N</td><td>-2.39182907</td><td>-0.00172262</td><td>1.44616111</td></tr><tr><td>C</td><td>-1.12078940</td><td>-0.01766836</td><td>1.81748031</td></tr><tr><td>Pt</td><td>2.17049531</td><td>0.19610202</td><td>4.59269184</td></tr><tr><td>O</td><td>3.35483683</td><td>-0.75205418</td><td>3.23522917</td></tr><tr><td>O</td><td>4.46105861</td><td>-1.03629123</td><td>0.77797076</td></tr><tr><td>C</td><td>4.63088999</td><td>-0.61505932</td><td>3.15679555</td></tr><tr><td>C</td><td>5.17380363</td><td>-0.94087435</td><td>1.73713777</td></tr><tr><td>O</td><td>5.41734195</td><td>-0.23773494</td><td>4.02340562</td></tr><tr><td>O</td><td>6.49984244</td><td>-1.04183495</td><td>1.70451163</td></tr><tr><td>H</td><td>-4.28317668</td><td>0.00862664</td><td>2.26742854</td></tr><tr><td>N</td><td>-1.30526934</td><td>-0.40570967</td><td>5.47641609</td></tr><tr><td>H</td><td>-0.59668545</td><td>-1.11736193</td><td>5.62779827</td></tr><tr><td>H</td><td>-2.15010606</td><td>-0.60913622</td><td>6.00205990</td></tr><tr><td>H</td><td>6.83409391</td><td>-0.84683521</td><td>2.59698666</td></tr><tr><td>C</td><td>1.75191572</td><td>1.45498182</td><td>7.24442298</td></tr><tr><td>C</td><td>1.27111885</td><td>2.62299778</td><td>8.10672318</td></tr><tr><td>C</td><td>2.07111961</td><td>2.68107292</td><td>9.42083416</td></tr><tr><td>C</td><td>3.58445586</td><td>2.73099194</td><td>9.16769198</td></tr><tr><td>C</td><td>4.05571118</td><td>1.56574970</td><td>8.27980541</td></tr><tr><td>C</td><td>3.25751526</td><td>1.53673547</td><td>6.97505351</td></tr><tr><td>H</td><td>1.75626533</td><td>3.55333245</td><td>9.99772013</td></tr><tr><td>H</td><td>1.40541872</td><td>3.56048190</td><td>7.55154442</td></tr><tr><td>H</td><td>0.20150272</td><td>2.52276996</td><td>8.31257870</td></tr><tr><td>H</td><td>1.54643733</td><td>0.51139765</td><td>7.76270961</td></tr><tr><td>H</td><td>3.84627454</td><td>3.68066412</td><td>8.68699383</td></tr><tr><td>H</td><td>4.12510390</td><td>2.70656197</td><td>10.11625735</td></tr><tr><td>H</td><td>3.91595952</td><td>0.61529867</td><td>8.81113402</td></tr><tr><td>H</td><td>3.46256143</td><td>2.44762198</td><td>6.40242000</td></tr><tr><td>H</td><td>1.82854801</td><td>1.80292325</td><td>10.03054214</td></tr><tr><td>N</td><td>3.60574369</td><td>0.39739127</td><td>6.07184735</td></tr><tr><td>H</td><td>4.51632970</td><td>0.48922705</td><td>5.59904818</td></tr><tr><td>H</td><td>3.66161289</td><td>-0.47078598</td><td>6.60666760</td></tr><tr><td>N</td><td>1.04715622</td><td>1.35149356</td><td>5.91978115</td></tr><tr><td>H</td><td>0.09514278</td><td>0.97509823</td><td>6.03328601</td></tr><tr><td>H</td><td>0.94745639</td><td>2.28420782</td><td>5.51662678</td></tr><tr><td>H</td><td>5.12307847</td><td>1.65544180</td><td>8.06027037</td></tr></table>
45

Oxal_N7-3

<table><tr><td>H</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>1.01039777</td></tr><tr><td>C</td><td>1.08107576</td><td>0.00000000</td><td>1.82162209</td></tr><tr><td>H</td><td>2.09475638</td><td>0.00476691</td><td>1.45664329</td></tr><tr><td>N</td><td>0.73006481</td><td>0.01437279</td><td>3.09989355</td></tr><tr><td>C</td><td>-0.66963867</td><td>0.05585051</td><td>3.12383046</td></tr><tr><td>C</td><td>-1.67531627</td><td>0.16280293</td><td>4.12456588</td></tr><tr><td>N</td><td>-2.95226722</td><td>0.06754078</td><td>3.72096489</td></tr><tr><td>C</td><td>-3.24048744</td><td>-0.03274394</td><td>2.42216395</td></tr><tr><td>N</td><td>-2.39005818</td><td>-0.02843880</td><td>1.39127309</td></tr><tr><td>C</td><td>-1.13167909</td><td>0.01386698</td><td>1.80493503</td></tr><tr><td>Pt</td><td>2.06465817</td><td>-0.14170725</td><td>4.66379772</td></tr><tr><td>O</td><td>1.19440431</td><td>1.54476345</td><td>5.38895507</td></tr><tr><td>O</td><td>-0.32231952</td><td>3.25268671</td><td>6.87133226</td></tr><tr><td>C</td><td>1.82214236</td><td>2.38447169</td><td>6.16865740</td></tr><tr><td>C</td><td>0.84689615</td><td>3.46454251</td><td>6.68746316</td></tr><tr><td>O</td><td>2.98263942</td><td>2.33993693</td><td>6.52318392</td></tr><tr><td>O</td><td>1.47740591</td><td>4.61219834</td><td>6.93432001</td></tr><tr><td>H</td><td>-4.29415946</td><td>-0.10762691</td><td>2.17530009</td></tr><tr><td>N</td><td>-1.43112170</td><td>0.34391034</td><td>5.43807228</td></tr><tr><td>H</td><td>-2.25956976</td><td>0.52047464</td><td>5.99019502</td></tr><tr><td>H</td><td>-0.59974912</td><td>0.86421496</td><td>5.70268714</td></tr><tr><td>H</td><td>0.82401446</td><td>5.23958615</td><td>7.28285142</td></tr><tr><td>C</td><td>4.30419475</td><td>-2.05934242</td><td>4.66261570</td></tr><tr><td>C</td><td>4.92631206</td><td>-3.44815859</td><td>4.51428311</td></tr><tr><td>C</td><td>6.28440209</td><td>-3.50085948</td><td>5.23819867</td></tr><tr><td>C</td><td>6.16428383</td><td>-3.07535734</td><td>6.70823300</td></tr><tr><td>C</td><td>5.50713798</td><td>-1.69158592</td><td>6.85202572</td></tr><tr><td>C</td><td>4.15639187</td><td>-1.66583837</td><td>6.13305206</td></tr><tr><td>H</td><td>6.69146575</td><td>-4.51188007</td><td>5.16958280</td></tr><tr><td>H</td><td>4.24903671</td><td>-4.19765925</td><td>4.94372190</td></tr><tr><td>H</td><td>5.04862880</td><td>-3.69487086</td><td>3.45520098</td></tr><tr><td>H</td><td>4.93488744</td><td>-1.31637402</td><td>4.16367314</td></tr><tr><td>H</td><td>5.57344229</td><td>-3.81641635</td><td>7.25899971</td></tr><tr><td>H</td><td>7.15099105</td><td>-3.05878667</td><td>7.17587555</td></tr><tr><td>H</td><td>6.15904022</td><td>-0.92183582</td><td>6.42050585</td></tr><tr><td>H</td><td>3.47808079</td><td>-2.38177050</td><td>6.61167400</td></tr><tr><td>H</td><td>6.99440636</td><td>-2.84493775</td><td>4.72145639</td></tr><tr><td>N</td><td>3.46191850</td><td>-0.34053840</td><td>6.19372189</td></tr><tr><td>H</td><td>3.02006019</td><td>-0.21095917</td><td>7.10278503</td></tr><tr><td>H</td><td>4.09830826</td><td>0.45670247</td><td>6.11384262</td></tr><tr><td>N</td><td>2.94570510</td><td>-1.92703541</td><td>4.02313351</td></tr><tr><td>H</td><td>3.03426772</td><td>-2.00171213</td><td>3.01040584</td></tr><tr><td>H</td><td>2.35400311</td><td>-2.70945433</td><td>4.30938665</td></tr><tr><td>H</td><td>5.37063468</td><td>-1.43878518</td><td>7.90714937</td></tr></table>
45

Oxal_N7-4

<table><tr><td>H</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>1.01051946</td></tr><tr><td>C</td><td>1.08014018</td><td>0.00000000</td><td>1.82153035</td></tr><tr><td>H</td><td>2.09372617</td><td>0.00322087</td><td>1.45626196</td></tr><tr><td>N</td><td>0.72902621</td><td>0.01685632</td><td>3.10044680</td></tr><tr><td>C</td><td>-0.67154459</td><td>0.06109910</td><td>3.12402878</td></tr><tr><td>C</td><td>-1.67972641</td><td>0.17644785</td><td>4.12178738</td></tr><tr><td>N</td><td>-2.95527078</td><td>0.07766068</td><td>3.71620899</td></tr><tr><td>C</td><td>-3.24201911</td><td>-0.02857899</td><td>2.41781041</td></tr><tr><td>N</td><td>-2.38939260</td><td>-0.02683225</td><td>1.38863870</td></tr><tr><td>C</td><td>-1.13226604</td><td>0.01607526</td><td>1.80443242</td></tr><tr><td>Pt</td><td>2.07269704</td><td>-0.14955208</td><td>4.65587327</td></tr><tr><td>O</td><td>1.20149308</td><td>1.51160709</td><td>5.43872144</td></tr><tr><td>O</td><td>-0.27187189</td><td>3.46575107</td><td>6.62058482</td></tr><tr><td>C</td><td>1.84855749</td><td>2.40348976</td><td>6.11579611</td></tr><tr><td>C</td><td>0.92186813</td><td>3.51731572</td><td>6.68020790</td></tr><tr><td>O</td><td>3.04831667</td><td>2.43242528</td><td>6.36364942</td></tr><tr><td>O</td><td>1.61254943</td><td>4.50086792</td><td>7.25418084</td></tr><tr><td>H</td><td>-4.29515006</td><td>-0.10574040</td><td>2.16961228</td></tr><tr><td>N</td><td>-1.43946573</td><td>0.36950728</td><td>5.43484827</td></tr><tr><td>H</td><td>-2.27180075</td><td>0.55425140</td><td>5.97892298</td></tr><tr><td>H</td><td>-0.61306791</td><td>0.90041120</td><td>5.69338676</td></tr><tr><td>H</td><td>2.55644112</td><td>4.27221955</td><td>7.19725223</td></tr><tr><td>C</td><td>4.34189369</td><td>-2.02331089</td><td>4.60613411</td></tr><tr><td>C</td><td>4.98832526</td><td>-3.39812507</td><td>4.43248142</td></tr><tr><td>C</td><td>6.35712077</td><td>-3.43319205</td><td>5.13706343</td></tr><tr><td>C</td><td>6.24928892</td><td>-3.02836071</td><td>6.61379401</td></tr><tr><td>C</td><td>5.56737586</td><td>-1.65948365</td><td>6.78399275</td></tr><tr><td>C</td><td>4.20671122</td><td>-1.65171091</td><td>6.08379279</td></tr><tr><td>H</td><td>6.78223286</td><td>-4.43529274</td><td>5.05034335</td></tr><tr><td>H</td><td>4.33153057</td><td>-4.16571897</td><td>4.86166574</td></tr><tr><td>H</td><td>5.10073985</td><td>-3.62935988</td><td>3.36886935</td></tr><tr><td>H</td><td>4.95153895</td><td>-1.26246787</td><td>4.10805173</td></tr><tr><td>H</td><td>5.68088324</td><td>-3.78745464</td><td>7.16350528</td></tr><tr><td>H</td><td>7.24183358</td><td>-2.99779673</td><td>7.06807405</td></tr><tr><td>H</td><td>6.19830682</td><td>-0.87196578</td><td>6.35328445</td></tr><tr><td>H</td><td>3.54930283</td><td>-2.38696738</td><td>6.56208605</td></tr><tr><td>H</td><td>7.04733350</td><td>-2.75767922</td><td>4.61880118</td></tr><tr><td>N</td><td>3.48493014</td><td>-0.34093811</td><td>6.17298187</td></tr><tr><td>H</td><td>3.04835543</td><td>-0.24255529</td><td>7.08864764</td></tr><tr><td>H</td><td>4.10472446</td><td>0.47010937</td><td>6.09478406</td></tr><tr><td>N</td><td>2.97243778</td><td>-1.91009056</td><td>3.98482811</td></tr><tr><td>H</td><td>3.04960870</td><td>-1.97443280</td><td>2.97037642</td></tr><tr><td>H</td><td>2.39833171</td><td>-2.70569153</td><td>4.27098664</td></tr><tr><td>H</td><td>5.44049626</td><td>-1.42316222</td><td>7.84418222</td></tr></table>
45

Oxal_N7-5

<table><tr><td>H</td><td>0.00000000</td><td>0.00000000</td><td>0.00000000</td></tr><tr><td>N</td><td>0.00000000</td><td>0.00000000</td><td>1.01090737</td></tr><tr><td>C</td><td>1.08801926</td><td>0.00000000</td><td>1.81571194</td></tr><tr><td>H</td><td>2.10282312</td><td>0.00048189</td><td>1.45334539</td></tr><tr><td>N</td><td>0.73810029</td><td>-0.00152546</td><td>3.09240672</td></tr><tr><td>C</td><td>-0.65805902</td><td>-0.01953737</td><td>3.12443819</td></tr><tr><td>C</td><td>-1.63922658</td><td>-0.06052064</td><td>4.14514321</td></tr><tr><td>N</td><td>-2.92039618</td><td>0.00747716</td><td>3.76374561</td></tr><tr><td>C</td><td>-3.23010192</td><td>0.05846216</td><td>2.46238014</td></tr><tr><td>N</td><td>-2.39570469</td><td>0.03807997</td><td>1.41989664</td></tr><tr><td>C</td><td>-1.12967209</td><td>0.00248934</td><td>1.80992763</td></tr><tr><td>O</td><td>2.51114725</td><td>-1.93691750</td><td>4.25468689</td></tr><tr><td>O</td><td>0.83095276</td><td>-1.84576394</td><td>6.63832033</td></tr><tr><td>C</td><td>2.07011098</td><td>-2.93512528</td><td>4.85918071</td></tr><tr><td>C</td><td>1.13996662</td><td>-2.95528226</td><td>6.14793584</td></tr><tr><td>O</td><td>2.37737298</td><td>-4.12144816</td><td>4.45285543</td></tr><tr><td>O</td><td>0.88104648</td><td>-4.11583327</td><td>6.46637603</td></tr><tr><td>H</td><td>-4.28828650</td><td>0.11075282</td><td>2.23088681</td></tr><tr><td>N</td><td>-1.36267926</td><td>-0.11461339</td><td>5.47963603</td></tr><tr><td>H</td><td>-0.56172350</td><td>-0.66129073</td><td>5.80327134</td></tr><tr><td>H</td><td>-2.19595599</td><td>-0.24149099</td><td>6.04168848</td></tr><tr><td>H</td><td>1.89079796</td><td>-4.69899225</td><td>5.11097209</td></tr><tr><td>C</td><td>1.70814915</td><td>2.07567128</td><td>6.80189150</td></tr><tr><td>C</td><td>1.68266689</td><td>3.52676887</td><td>7.28154403</td></tr><tr><td>C</td><td>1.99234578</td><td>3.59005648</td><td>8.78860279</td></tr><tr><td>C</td><td>3.31485255</td><td>2.88911458</td><td>9.12942903</td></tr><tr><td>C</td><td>3.34282326</td><td>1.43899690</td><td>8.61504489</td></tr><tr><td>C</td><td>3.04487173</td><td>1.40142473</td><td>7.11431921</td></tr><tr><td>H</td><td>2.02528638</td><td>4.63422149</td><td>9.10672764</td></tr><tr><td>H</td><td>2.43048182</td><td>4.10762068</td><td>6.72605369</td></tr><tr><td>H</td><td>0.70623815</td><td>3.97392674</td><td>7.07308991</td></tr><tr><td>H</td><td>0.90874496</td><td>1.50933014</td><td>7.28974322</td></tr><tr><td>H</td><td>4.15101178</td><td>3.44639865</td><td>8.69121044</td></tr><tr><td>H</td><td>3.47410961</td><td>2.89313026</td><td>10.20976138</td></tr><tr><td>H</td><td>2.59287510</td><td>0.83956984</td><td>9.14529224</td></tr><tr><td>H</td><td>3.83784088</td><td>1.92692696</td><td>6.57012119</td></tr><tr><td>H</td><td>1.17258633</td><td>3.12157303</td><td>9.34485371</td></tr><tr><td>N</td><td>2.99364934</td><td>0.01873700</td><td>6.54007560</td></tr><tr><td>H</td><td>3.92833649</td><td>-0.38314697</td><td>6.48523210</td></tr><tr><td>H</td><td>2.41240349</td><td>-0.61078228</td><td>7.11134986</td></tr><tr><td>Pt</td><td>1.95201587</td><td>0.00776221</td><td>4.74149456</td></tr><tr><td>N</td><td>1.44837242</td><td>1.92449910</td><td>5.32210008</td></tr><tr><td>H</td><td>0.46009793</td><td>2.10172472</td><td>5.13773947</td></tr><tr><td>H</td><td>1.98058946</td><td>2.62088825</td><td>4.79824389</td></tr><tr><td>H</td><td>4.31638082</td><td>0.98101471</td><td>8.81199577</td></tr></table>