Jo6b02962 Si 001 PDF

Supporting Information
Mechanistic Study of Cp*CoIII/RhIII-Catalyzed Directed C-H Functionalization

with Diazo Compounds
Shuanglin Qu*, Christopher J. Cramer
Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing

Institute, University of Minnesota, 207 Pleasant St. SE, Minneapolis, MN 55455
Contents
1. Discussions of the roles of the solvent TFE..........................................................S1

Table S1. Comparions energy cost for direct dissociation of acetate ion from
[Cp*CoIII(OAc)2] to form the active species [Cp*CoIIIOAc]+ in different solvents.
Figure S1. Optimized structures of hydrogen bonding complexes between acetate
and methanol, TFE and acetic acid, respectively.
Figure S2. Coordination of TFE or methanol to the cationic active Co-species.
Figure S3. Comparisons of TFE and methanol to act as H-transfer shuttle.
Figure S4. Energy profile of methanol elimination process using AcOH as H-
transfer shuttle.
2. Additional calculated results mentioned but not shown in the main text.........S6
Table S2. Relative energies of triplet and singlet spin states for selected CoIII-
species at different DFT levels.
Figure S5. Comparisons of CMD and outer-sphere mechanisms for C-H bond
activation.
Figure S6. Comparisons of C-H bond activation and metal-carbene formation
catalyzed by a1 or b1 for reactions I, II and III.
Figure S7. Energy profile of the pathway which first undergoes Co-carbene
formation then followed by C-H bond activation.
Figure S8. Energy profile of the C-H bond activation step of reaction II.
Figure S9. Energy profile of Rh-carbene formation, migratory insertion and proto-
demetalation of reaction II.
Figure S10. Comparisons of transition states of steps metal-carbene formation,
migratory insertion and proto-demetalation catalyzed by b1 for reactions II and III.
Figure S11. Energy profiles of ‘acetate-assisted pathways’ for reactions I and II.
Figure S12. Energy profiles of C-H bond activation assisted by the neutral MeCN
ligand or the pyridine group of substrate s3.
Figure S13. Comparisons of C-H bond activation and metal-carbene formation
catalyzed by c1 for the reaction III.
3. Energies (Hartree) and Cartesian coordinates of all the structures................S11
1. Discussions of the roles of the solvent TFE

As mentioned in the main text, the solvent TFE is significant to promote the transformation.
On the basis of calculated results, we suppose that TFE may facilitates the transformation
through three aspects.
First, the special properties of TFE (such as high polarity, moderate acidity and weak
coordination ability) are beneficial for generation of the cationic active catalytic species a1
[Cp*CoIIIOAc]+. The generation of [Cp*CoIIIOAc]+ from [Cp*CoIII(OAc)2] is a process with
polarity increasing, thus solvent with high polarity (such as TFE) is helpful for this process. As
shown in Table S1, energy cost for direct dissociation of acetate ion from [Cp*CoIII(OAc)2]
decreases significantly from nonpolar solvent to polar solvent. Nevertheless, direct dissociation
of acetate ion is not so easy even when the solvent is TFE with high polarity, which costs energy
by 19.7 kcal/mol. Fortunately, due to its moderate acidity, the solvent TEF could form adduct
complex with the releasing acetate ion (which is a Lewis base) by hydrogen bonding, which
facilitates the dissociation and the stabilization of the acetate ion. The acidity of the fluorinated
alcohol TFE (pKa=12.5) is obviously stronger than the non-fluorinated alcohol methanol
(pKa=15.5). As shown in Figure S1, the formation of the adduct complex between the TFE and
the acetate ion is more favorable than that between the methanol and the acetate ion by 2.3
kcal/mol. This is also supported by shorter hydrogen bonding distance in the former adduct than
that in the latter. In addition, the formation of adduct between the TFE and the acetate ion is also
helpful for preventing the excessive acetate ion present in the system to coordinate back to the
formed active catalyst. Furthermore, the solvent could compete with the reactant to coordinate to
the cationic active species a1. Thus, it is critical for the solvent to possess weak coordination
ability. The strong electron withdrawn group CF3 in the TFE weakens its coordination ability,
which is beneficial for dissociation of TFE from Cobalt-center to form the cationic active species
a1. As supported in Figure S2, coordination energy of TFE to complex a1 is lower than that of
methanol by 2.5 kcal/mol.
S1
Table S1. Comparisons energy cost for direct dissociation of acetate ion from [Cp*CoIII(OAc)2]
to form the active species [Cp*CoIIIOAc]+ in different solvents.
Entry Solvent(a)Dielectric constant △Gsol
ε (kcal/mol)
1 Gas phase 138.6
2 Benzene 2.271 69.4
3 Toluene 2.374 67.6
4 THF 7.426 38.9
5 DCE 10.125 33.3
6 Acetone 20.493 29.0
7 TFE 26.726 19.7
8 Water 78.355 14.3
(a) Solvation effects of different solvents are accounted by SMD.
Figure S1. Optimized structures of hydrogen bonding complexes between acetate and methanol
(a), TFE (b) and acetic acid (c), respectively. Energies (in kcal/mol) are relative to separated
species. Bond lengths are in are in Angstroms.
S2
Figure S2. Coordination of TFE (a) or methanol (b) to the cationic active Co-species.
Secondly, the TFE is helpful to maintain a certain concentration of AcOH in the system,
which is significant for the proto-demetalation process. The proto-demetalation process is a key
step involved in the catalytic cycle with a barrier of 28.8 kcal/mol, which consumes one
molecule of AcOH that is in situ formed in the C-H bond activation step (see Scheme 2 and
Figure 5 in the main text). Thus, maintaining a certain concentration of AcOH in the system is
critical for promoting the catalytic cycle. However, the reaction system is slightly basic with
excessive KOAc. The excessive acetate ion would form an adduct complex with the in situ
formed AcOH via hydrogen bonding (Figure S1, c), which would significantly decrease the
concentration of free AcOH. The weak acidity of the solvent TFE would help to neutralize the
excessive base to some extent by forming hydrogen bonding adduct (Figure S1, b). Although the
acidity of TFE is weaker than AcOH, considering that the quantity of TFE is much more than
AcOH in the system, the excessive acetate ion would form hydrogen bonding adduct with the
surrounded solvent molecules of TFE rather than the minor AcOH, which is beneficial to
maintain a certain concentration of AcOH in the system.
Thirdly, and perhaps most importantly, the TFE can act as a H-transfer shuttle, greatly
facilitating the methanol elimination step (turnover-limiting step), which reduces its barrier from
37.7 kcal/mol to 32.1 kcal/mol (see Figure 5 in the main text). Another protonic solvent
methanol could also act as H-transfer shuttle. However, methanol is less effective than TFE. The
calculated barrier for methanol elimination after incorporating one methanol molecule as H-
S3
transfer shuttle is 36.6 kcal/mol (see Figure S3), higher than that using TFE as H-transfer shuttle
by 4.5 kcal/mol. MeOH itself would further disfavor formation of product MeOH if it were to be
present as solvent.
Figure S3. Comparisons of TFE and methanol to act as H-transfer shuttle.
Based on discussions above, the solvent TFE plays important roles in facilitating active
species generation, maintaining a certain concentration of AcOH and acting as a H-transfer
shuttle facilitating the turnover-limiting step methanol elimination, which greatly facilitates the
overall transformation. As for all these three roles, the TFE is more effective than another
protonic solvent methanol. Our calculations well rationalize that TFE is a good solvent for this
transformation, which is in good agreement with the experimental observation that TFE is more
effective than other non-protonic solvents or the protonic solvent methanol (see ref. 18).
After understanding the roles of the TFE, we suppose that addition of a certain amount of
AcOH to form a ‘buffered’ solution with the excessive KOAc already present in the system
would further improve the catalytic efficiency. First of all, due to the higher acidity of the AcOH
than the TFE, the AcOH would be more effective than the TFE to facilitate the generation of
active catalyst by forming hydrogen bond with the acetate ion (see Figure S1). Furthermore,
addition of AcOH to form a ‘buffered’ solution with KOAc is surely more effective than TFE to
maintain the concentration of AcOH beneficial for the proto-demetalation process. More
importantly, the AcOH would be a better H-transfer shuttle than TFE due to its lower pKa (4.76).
To support this, we examined the pathway of the methanol elimination step utilizing the AcOH
as H-transfer shuttle. As shown in Figure S4, the methanol elimination process using the AcOH
as H-transfer shuttle proceeds through a stepwise pathway: the hydrogen atom of AcOH is first
transferred to the methoxyl group via TS8_Ac1 with a barrier of 23.4 kcal/mol, leading to an
S4
intermediate IM_Ac, in which the methanol is already formed. Next, the acetate ion abstracts the
proton adjacent to the original leaving methoxyl group via TS8_Ac2, leading to a12 after
releasing AcOH and MeoH. The dissociation of p2 from a12 has been discussed in Figure 5 in
the main text. Overall, the barrier for the stepwise methanol elimination process using the AcOH
as H-transfer shuttle is only 24.1 kcal/mol (TS8_Ac2 relative to a11 + AcOH), which is 8.0
kcal/mol lower than that using the TFE as H-transfer shuttle. Therefore, as an H-trasnfer shuttle,
AcOH is also more effective than TFE to facilitate the methanol elimination step. On the basis
above comparisons of AcOH with TFE, we believe that addition of a certain amount of AcOH to
the system could further enhance the catalytic efficiency.
Figure S4. Energy profile methanol elimination process using AcOH as H-transfer shuttle.
S5
2. Additional calculated results mentioned but not shown in the main text
Table S2. Relative energies of triplet and singlet spin states for selected CoIII-species at different
DFT levels.[a]
△E = (Etriplet-Esinglet) (kcal/mol)
Entry CoIII-species
M06-L M06 TPSSTPSS BP86
1 6.6 2.8 8.9 11.0
2 14.6 11.2 17.7 19.1
3 8.4 4.8 11.9 8.4
4 8.1 1.4 8.2 9.4
[a] Energies were calculated at DFT/BSII level at the M06-L/BSI optimized geometries.
Figure S5. Comparisons of CMD and outer-sphere mechanisms for C-H bond activation.
S6
Figure S6. Comparisons of C-H bond activation and metal-carbene formation catalyzed by a1 or
b1 for reactions I, II and III.
Figure S7. Energy profile of the pathway which first undergoes Co-carbene formation then
followed by C-H bond activation.
S7
Figure S8. Energy profile of the C-H bond activation catalyzed by b1.
Figure S9. Energy profile of Rh-carbene formation, migratory insertion and proto-demetalation
of reaction II. (Both the blue and the black pathways undergo stepwise through metal-carbene
formation and migratory insertion, no concerted pathway (1,2-aryl shift) was located). The
intermediate b4 is the same structure as c4 in Figure 10 in the main text.
S8
Figure S10. Comparisons of transition states of steps metal-carbene formation (TSb3/b3’),

migratory insertion (TSb4/b4’) and proto-demetalation (TSb5/b5’) catalyzed by b1 for reaction
II (substrate s2) and reaction III (substrate s3). Activation energies are relative to prior minima.
S9
Figure S11. Energy profiles of ‘acetate-assisted pathways’ for reactions I and II (Because of
high barriers of the first step (deprotonation), it is unnecessary to pursue details of followed
steps).
Figure S12. Energy profiles of C-H bond activation assisted by the neutral MeCN ligand
(TSc1’) or the pyridine group of substrate s3 (TSc1’’).
S10
Figure S13. Comparisons of C-H bond activation and metal-carbene formation catalyzed by c1
for the reaction III.
3. Energies (Hartree) and Cartesian coordinates of all the structures
SCF energies in gas phase (E at M06-L/BSI level). Frequency-corrected Gibbs energies at

298.15K and 1 atm in gas phase (G at M06-L/BSI level).
a1 (singlet) H -0.918616 3.279034 0.301899

E = -2000.96994593 H 0.237682 2.675022 1.488410
G = -2001.20914334 H 0.615504 0.854280 2.906032
Co 0.236047 0.000317 -0.274892 H 0.614991 -0.919853 2.882779
C -0.672173 -0.013648 1.426049 H -0.762228 -0.040940 3.542514
C -1.602420 -0.717733 -0.568717 H -1.784823 1.169495 -2.652981
C -1.068212 -1.178318 0.660047 H -1.607127 2.601789 -1.631596
C -1.057745 1.170541 0.684060 H -3.128084 1.708086 -1.658812
C -1.595892 0.740674 -0.553974 H -3.142943 -1.629173 -1.708778
C -0.807968 -2.582521 1.059510 H -1.645037 -2.561335 -1.675193
C -0.783302 2.563094 1.113336 H -1.773209 -1.109577 -2.676200
C -0.005491 -0.030674 2.748276 C 2.496568 -0.005651 -0.507676
C -2.037397 1.600042 -1.680280 O 1.815312 1.080088 -0.394813
C -2.049704 -1.548641 -1.713760 O 1.812846 -1.087683 -0.397165
H -1.493891 -2.876154 1.861311 C 3.952944 -0.000675 -0.740682
H 0.209967 -2.712450 1.437053 H 4.327442 -1.009255 -0.906733
H -0.945702 -3.278759 0.231330 H 4.190377 0.640480 -1.592498
H -1.462238 2.844598 1.925366 H 4.454150 0.437972 0.126872
S11
H 1.270806 2.854538 2.036410

H 0.662216 1.499497 2.985429
a1 (triplet) H -0.411259 2.376755 1.880228
E = -2000.95693394 H 3.403995 -1.964609 -0.771515
G = -2000.72739594 H 1.949078 -2.467367 -1.620119
Co -0.331484 -0.000370 -0.338425 H 2.150118 -2.836850 0.097564
C 1.632531 0.003028 -0.913405 H 1.831480 -2.027411 2.206512
C 0.971203 -0.701792 1.231313 H 1.316936 -0.614976 3.135887
C 1.327162 -1.146280 -0.111129 H 2.959363 -0.715652 2.513499
C 1.323954 1.149838 -0.108413 H 0.500901 0.706394 -3.197711
C 0.968717 0.701718 1.232736 H 1.252738 -0.890713 -3.068819
C 1.422535 -2.569122 -0.521719 H 2.250875 0.554773 -3.104280
C 1.414173 2.573808 -0.516259 H 0.943156 3.497585 -0.747219
C 2.159122 0.005239 -2.304856 H -0.692555 2.863844 -0.613679
C 0.591428 1.616456 2.337623 H 0.221888 2.643215 -2.112286
C 0.596929 -1.619925 2.334325 C -2.694160 -0.371554 0.007646
H 2.354660 -3.005239 -0.143813 O -1.994101 -1.466615 0.026821
H 1.423559 -2.687033 -1.606781 O -2.030353 0.707904 0.002967
H 0.602142 -3.166339 -0.113440 C -4.170576 -0.428127 -0.003883
H 2.343274 3.013341 -0.134859 H -4.602793 0.570743 -0.002907
H 0.590059 3.166753 -0.109198 H -4.506574 -0.979310 -0.885820
H 1.417824 2.693608 -1.601097 H -4.522001 -0.990975 0.864273
H 1.841981 0.887616 -2.865279
H 1.845985 -0.877832 -2.866389 s1
H 3.254535 0.007773 -2.293434 E = -479.299589312
H 0.211595 1.080397 3.208341 G = -479.164215312
H -0.172268 2.335095 2.022913 C -3.531106 -0.035724 0.004093
H 1.459446 2.202652 2.658819 C -2.799196 -1.218037 0.089302
H 1.466755 -2.204632 2.653390 C -1.411439 -1.185773 0.085761
H -0.165100 -2.339922 2.018651 C -0.720372 0.031498 -0.001069
H 0.216420 -1.086860 3.206581 C -1.469440 1.213175 -0.091723
C -2.609779 -0.006350 -0.343757 C -2.858873 1.179929 -0.088593
O -1.917876 1.079509 -0.329544 H -4.617364 -0.061190 0.006517
O -1.914109 -1.088397 -0.329100 H -3.314244 -2.172421 0.160856
C -4.083373 -0.003866 -0.383541 H -0.831633 -2.100480 0.148956
H -4.480612 -1.001680 -0.204804 H -0.969027 2.173483 -0.182115
H -4.477960 0.704925 0.346892 H -3.418427 2.108402 -0.163858
H -4.413942 0.341963 -1.367381 C 0.759075 0.033692 0.001758
C 1.509252 1.215259 0.101881
a1 (quintet) C 2.894817 1.147592 0.089917
E = -2000.93137551 H 1.017434 2.177894 0.200574
G = -2000.70656751 C 2.688481 -1.216725 -0.094984
Co -0.340846 -0.516544 0.060974 C 3.509453 -0.095431 -0.014116
C 1.515384 -0.255667 1.020046 H 3.487068 2.055676 0.165506
C 0.850179 1.387465 -0.488782 H 3.126435 -2.212186 -0.169900
C 0.983759 1.077380 0.901210 H 4.590147 -0.196238 -0.026764
C 1.705895 -0.767677 -0.314737 N 1.357957 -1.169953 -0.090449
C 1.270368 0.247061 -1.241871
C 0.603316 1.985564 2.010184 a2
C 2.318189 -2.076686 -0.668889 E = -2480.32526973
C 1.912273 -0.940244 2.279918 G = -2479.93083273
C 1.308375 0.143938 -2.723189 Co 0.588445 -0.300685 -0.002168
C 0.300351 2.654697 -1.024329 C -1.436308 -0.538672 1.120863
S12
N -0.247169 1.442737 -0.303494 TSa1

C -1.597985 1.515652 -0.200241 E = -2480.3161065
C -0.151641 3.730170 -0.974149 G = -2479.9251715
C -3.314014 -2.024511 1.425770 Co 0.612753 -0.106989 -0.028650
C -1.989302 -1.686659 1.688333 C -1.089432 -0.972532 0.815470
C -3.560345 -0.040807 0.059554 N -0.622937 1.406436 -0.163868
C -0.012358 -1.686556 -1.391943 C -1.944109 1.084717 -0.149288
C 2.082642 -1.647152 -0.382591 C -1.156678 3.691949 -0.595318
C -1.541865 3.809269 -0.917224 C -2.525601 -2.921783 1.101841
C -4.093057 -1.204649 0.606564 C -1.300048 -2.282927 1.268883
C 0.830697 -2.303759 -0.383734 C -3.422335 -0.942333 0.046303
C 0.742170 -0.656882 -2.009854 C 0.462399 -1.286039 -1.678189
C -2.269054 2.696732 -0.518834 C 2.418176 -0.956185 -0.484302
C 2.017802 -0.570527 -1.344622 C -2.512947 3.369861 -0.636573
C 0.458250 2.528009 -0.655861 C -3.580654 -2.256332 0.475176
C 0.471767 -3.484011 0.446145 C 1.377315 -1.884506 -0.730746
C 0.272045 0.224223 -3.108894 C 0.998035 -0.015947 -2.051596
C -1.364472 -2.149347 -1.796995 C -2.909212 2.061429 -0.403181
C 3.132477 0.364488 -1.639395 C 2.172858 0.227291 -1.274627
C 3.245757 -1.936902 0.488189 C -0.242142 2.678322 -0.357732
C -2.232436 0.304693 0.317238 C 1.315200 -3.275836 -0.211703
H 0.452367 4.585322 -1.253837 C 0.390207 0.906838 -3.044383
H -3.748681 -2.913015 1.873338 C -0.735795 -1.940535 -2.266691
H -1.394286 -2.294978 2.362841 C 3.054961 1.423479 -1.309559
H -4.174275 0.586687 -0.581361 C 3.565158 -1.136610 0.438445
H -2.051173 4.736647 -1.159152 C -2.194659 -0.302816 0.219333
H -5.124753 -1.471249 0.399612 H -0.810990 4.708338 -0.744609
H -3.348172 2.742861 -0.416335 H -2.667189 -3.933390 1.471260
H 1.538399 2.404317 -0.663624 H -0.503262 -2.799654 1.798576
H 0.956186 -4.379401 0.040155 H -4.251827 -0.428254 -0.433293
H -0.604390 -3.666136 0.452528 H -3.254652 4.138728 -0.827557
H 0.808137 -3.380080 1.481491 H -4.533675 -2.757668 0.337609
H 0.435473 -0.269329 -4.073096 H -3.960343 1.793680 -0.386386
H 0.810092 1.174995 -3.136056 H 0.828675 2.862562 -0.315851
H -0.796893 0.442649 -3.032871 H 2.011538 -3.904882 -0.777962
H -1.935503 -1.360347 -2.292377 H 0.319776 -3.710471 -0.318221
H -1.951479 -2.502969 -0.945285 H 1.605733 -3.344635 0.840193
H -1.279131 -2.982501 -2.503892 H 0.704206 0.615650 -4.052778
H 3.560351 0.762007 -0.713847 H 0.699240 1.944334 -2.896539
H 2.816979 1.201959 -2.266171 H -0.703082 0.871584 -3.025722
H 3.935068 -0.155188 -2.174497 H -1.480611 -1.208847 -2.591629
H 4.098681 -2.256743 -0.119759 H -1.222318 -2.609831 -1.551390
H 3.030168 -2.729623 1.206658 H -0.457989 -2.536348 -3.143242
H 3.545656 -1.041813 1.041451 H 3.299577 1.766333 -0.299305
C 1.408846 1.214658 2.271521 H 2.599701 2.255040 -1.853302
O 0.241081 1.331131 2.637635 H 4.001074 1.191714 -1.810964
O 1.802896 0.515379 1.230587 H 4.469599 -1.372722 -0.133567
C 2.551664 1.875143 2.998329 H 3.398808 -1.953456 1.143865
H 3.116884 2.514155 2.314401 H 3.763597 -0.226861 1.010019
H 2.177945 2.467460 3.831986 C 0.938778 0.906559 2.584766
H 3.248150 1.120377 3.372145 O -0.194203 0.406991 2.837666
H -0.539148 -0.084424 1.603781 O 1.509984 0.800657 1.447634
C 1.661620 1.636291 3.670852
S13
H 2.515019 2.188468 3.279928 H 2.838475 -2.154314 1.288884

H 0.977012 2.308908 4.189690 C 0.190665 -0.099165 2.919869
H 2.014853 0.912787 4.410298 O -1.027256 -0.590996 2.864863
H -0.519047 -0.262762 1.756015 O 0.918444 0.070906 1.928795
C 0.643204 0.238989 4.293619
a3 (singlet) H 1.634536 0.686614 4.273623
E = -2480.33037165 H -0.068523 0.922944 4.761483
G = -2479.93676565 H 0.655435 -0.664204 4.908675
Co 0.606493 -0.042490 -0.037290 H -1.218172 -0.867647 1.939659
C -0.932777 -1.215425 -0.026392
N -0.787159 1.352070 0.034867 a3 (triplet)
C -2.036278 0.918351 -0.301157 E = -2480.30159562
C -1.581003 3.606659 0.142628 Co 0.602323 -0.177691 0.129125
C -2.211712 -3.288730 0.002392 C -1.000041 -1.230080 0.440331
C -1.009536 -2.598283 0.168183 N -0.804806 1.228044 -0.385652
C -3.337693 -1.229164 -0.534443 C -2.043980 0.705060 -0.600916
C 1.085013 0.235302 -1.958205 C -1.510624 3.329152 -1.284763
C 2.239238 -1.134076 -0.503915 C -2.320868 -3.153064 1.126604
C -2.844812 3.185623 -0.269001 C -1.099667 -2.481485 1.054974
C -3.369075 -2.608423 -0.376444 C -3.400006 -1.345951 -0.045992
C 1.338795 -1.130473 -1.611431 C 1.516233 0.083718 -1.911910
C 1.978089 1.070031 -1.176508 C 1.845846 -1.696842 -0.463862
C -3.075800 1.834142 -0.477399 C -2.770537 2.792688 -1.552630
C 2.670995 0.234903 -0.284302 C -3.464349 -2.595690 0.555212
C -0.582646 2.655610 0.280514 C 1.139986 -1.247296 -1.662518
C 0.788190 -2.308502 -2.327938 C 2.394429 0.498752 -0.845684
C 2.167522 2.531942 -1.369181 C -3.040256 1.477763 -1.205198
C 0.178761 0.708757 -3.038695 C 2.664263 -0.621482 -0.004984
C 3.644052 0.649043 0.757337 C -0.557064 2.506960 -0.708014
C 2.784305 -2.320674 0.208692 C 0.238654 -2.087033 -2.494470
C -2.137581 -0.534121 -0.340182 C 3.022314 1.838391 -0.682519
H -1.369058 4.648574 0.352388 C 1.028029 0.925061 -3.036971
H -2.243553 -4.362767 0.163947 C 3.606671 -0.641498 1.147049
H -0.118728 -3.158301 0.452483 C 1.914491 -3.109314 -0.006134
H -4.250679 -0.694997 -0.787942 C -2.183851 -0.653281 -0.092362
H -3.646441 3.904548 -0.405651 H -1.271140 4.359480 -1.521180
H -4.297785 -3.150728 -0.522456 H -2.377661 -4.117189 1.624119
H -4.060811 1.479373 -0.762727 H -0.222997 -2.944751 1.501880
H 0.421568 2.927047 0.595397 H -4.302935 -0.903355 -0.460064
H 1.375881 -2.472898 -3.238335 H -3.537937 3.400996 -2.021067
H -0.253160 -2.165991 -2.628330 H -4.408576 -3.129437 0.595343
H 0.840827 -3.222954 -1.734632 H -4.018457 1.048389 -1.394179
H 2.908835 2.706580 -2.157197 H 0.446456 2.864039 -0.483605
H 2.537021 3.031493 -0.469409 H 0.811966 -2.667553 -3.226552
H 1.249096 3.033072 -1.686407 H -0.477849 -1.478711 -3.053917
H -0.235639 1.697556 -2.817566 H -0.332118 -2.795895 -1.887600
H -0.659325 0.023239 -3.191278 H 4.096996 1.784696 -0.888882
H 0.714557 0.787114 -3.991631 H 2.915870 2.210623 0.342209
H 3.460906 0.129978 1.702054 H 2.604286 2.582486 -1.364562
H 3.606221 1.723395 0.952746 H 1.160807 1.993040 -2.846474
H 4.664918 0.405129 0.443076 H -0.034197 0.756324 -3.245304
H 3.800797 -2.548539 -0.132160 H 1.574965 0.694750 -3.957898
H 2.178607 -3.213721 0.036549 H 3.363433 -1.434010 1.859794
S14
H 3.599071 0.307061 1.691181 H 1.914289 1.978801 -2.827443

H 4.634586 -0.816616 0.809081 H 0.367536 1.191075 -3.176606
H 2.762814 -3.608287 -0.488935 H 1.835350 0.634388 -3.960467
H 1.017402 -3.672821 -0.271142 H 2.911400 -2.116556 1.752766
H 2.068019 -3.196168 1.073314 H 3.646255 -0.510686 1.652878
C 0.160246 1.358730 2.717320 H 4.333291 -1.861621 0.750849
O -1.043347 0.820508 2.794557 H 1.890284 -4.031548 -0.816302
O 0.978142 1.073893 1.833812 H 0.204579 -3.604006 -0.516572
C 0.440486 2.334468 3.802187 H 1.396030 -3.488881 0.781929
H 1.413807 2.798189 3.659811 C 0.583699 1.239297 2.740310
H -0.341699 3.096303 3.831055 O -0.654872 0.860771 2.965216
H 0.412674 1.824987 4.768732 O 1.249323 0.858008 1.762975
H -1.147462 0.163212 2.072571 C 1.132670 2.158888 3.770219
H 2.095220 2.556842 3.456294
a3 (quintet) H 0.428286 2.968958 3.967993
E = -2480.26682206 H 1.254395 1.614992 4.710906
Co 0.472511 -0.332051 0.194491 H -0.927227 0.208947 2.262818
C -1.340619 -1.010171 0.730745
N -0.678534 1.303542 -0.478399 AcOH
C -2.005962 1.016463 -0.497468 E = -229.067548637
C -1.123975 3.542985 -1.193003 G = -229.032153637
C -2.923745 -2.845475 1.046751 C 0.091951 0.126378 -0.000018
C -1.668470 -2.273064 1.247472 O 0.762925 -1.052694 -0.000017
C -3.605529 -0.901012 -0.212747 O 0.654352 1.197439 0.000001
C 1.679603 0.035839 -1.921757 C -1.387275 -0.098865 0.000004
C 1.545937 -1.928088 -0.694849 H -1.908758 0.856440 -0.000383
C -2.484214 3.248502 -1.264089 H -1.679942 -0.681691 -0.876631
C -3.888094 -2.159115 0.309725 H -1.679966 -0.680989 0.877097
C 0.994442 -1.223009 -1.807489 H 1.702394 -0.816792 0.000129
C 2.607682 0.135622 -0.858423
C -2.928259 1.982540 -0.908014 a4
C 2.534422 -1.071404 -0.092945 E = -2251.20803296
C -0.258521 2.535545 -0.795162 G = -2250.87182196
C -0.074994 -1.710654 -2.718777 Co -0.496044 -0.017798 -0.067606
C 3.519585 1.270705 -0.555745 C 0.910074 -1.302589 0.044051
C 1.436556 1.013834 -3.012035 N 0.962077 1.301105 0.017941
C 3.391381 -1.403468 1.075920 C 2.204725 0.749694 -0.113327
C 1.237393 -3.327100 -0.288542 C 1.933419 3.491791 0.085827
C -2.349117 -0.324567 -0.001931 C 2.017081 -3.476263 0.082992
H -0.741387 4.525828 -1.443595 C 0.862613 -2.695899 0.154281
H -3.153164 -3.822320 1.463271 C 3.345924 -1.486897 -0.205418
H -0.932276 -2.827952 1.828782 C -1.993629 0.677472 1.041176
H -4.364304 -0.383623 -0.795545 C -2.102314 -1.183796 -0.351177
H -3.195065 4.006524 -1.578341 C 3.200646 2.941379 -0.083814
H -4.863891 -2.604802 0.142640 C 3.257119 -2.873282 -0.108990
H -3.987762 1.749951 -0.916388 C -1.961188 -0.777983 1.006643
H 0.816457 2.696951 -0.732761 C -2.190566 1.158565 -0.283764
H 0.349589 -2.122736 -3.642200 C 3.333947 1.562776 -0.181910
H -0.755293 -0.905434 -3.015570 C -2.185257 0.018718 -1.141967
H -0.675391 -2.499296 -2.256299 C 0.844966 2.635401 0.123794
H 4.569521 0.966611 -0.629570 C -1.843649 -1.649697 2.201729
H 3.369905 1.643988 0.463911 C -2.395827 2.562080 -0.735888
H 3.378474 2.107404 -1.244369 C -1.849452 1.485975 2.277890
S15
C -2.257190 0.052082 -2.623305 H 1.451420 1.494293 4.291782

C -2.247485 -2.560963 -0.895116 H 1.929762 -2.895306 -3.656120
C 2.190602 -0.710365 -0.113954 H -0.121689 -1.936698 -2.714620
H 1.784082 4.560498 0.183698 H 4.061513 -1.997210 -0.046808
H 1.947150 -4.555988 0.177209 H 3.647230 0.320217 3.927923
H -0.087026 -3.201201 0.307397 H 4.021650 -2.966197 -2.316961
H 4.319916 -1.023942 -0.343431 H 3.937463 -1.061719 1.883262
H 4.077486 3.579362 -0.129139 H -0.353813 1.179815 2.607356
H 4.155622 -3.478872 -0.171515 H -1.876144 -4.501578 -0.146658
H 4.313478 1.112922 -0.299569 H -0.178999 -4.011097 -0.085110
H -0.162718 3.016801 0.246369 H -1.120006 -3.747069 -1.551571
H -2.801722 -1.688294 2.733278 H -3.516947 -0.367660 3.227054
H -1.095396 -1.278479 2.907048 H -2.581332 1.040834 2.730712
H -1.569571 -2.672997 1.937846 H -1.805062 -0.282426 3.616148
H -3.413205 2.684989 -1.122104 H -0.336936 -1.979001 3.236295
H -1.714987 2.851208 -1.543549 H 0.093174 -3.256295 2.094163
H -2.281576 3.281765 0.078090 H -1.413093 -3.358292 3.006419
H -1.669684 2.542423 2.066234 H -3.720628 1.042346 -0.978948
H -1.029586 1.125125 2.906621 H -3.713161 1.463429 0.747744
H -2.763167 1.423030 2.880007 H -4.808936 0.227980 0.132199
H -1.713721 -0.779199 -3.079735 H -3.737213 -2.276932 -2.064024
H -1.873890 0.987954 -3.036781 H -2.153122 -1.939071 -2.742765
H -3.302792 -0.037703 -2.944315 H -3.283752 -0.620071 -2.431397
H -3.237067 -2.675894 -1.349958 C -0.326501 1.324641 -0.854323
H -2.164110 -3.320627 -0.115799 C -1.292393 2.348911 -0.296744
H -1.506215 -2.789246 -1.666643 N -0.695481 0.960833 -2.124075
N -0.949830 0.576319 -3.157093
a5 O -1.354413 2.626616 0.880810
E = -2858.88917985 O -2.020939 2.919211 -1.261596
G = -2858.40360185 C -2.926560 3.953415 -0.819128
Co -0.690103 -0.580366 0.140092 H -2.366916 4.754297 -0.334974
C 0.767615 -1.399882 -0.819001 H -3.417269 4.311788 -1.720485
N 0.732983 -0.120731 1.432232 H -3.655682 3.545860 -0.116341
C 1.932548 -0.717868 1.185916 C 1.129280 1.752217 -0.822445
C 1.613881 0.851806 3.433791 C 2.032473 1.281381 -1.781203
C 1.944961 -2.489595 -2.647865 C 1.590110 2.610572 0.182381
C 0.782230 -1.939164 -2.105357 C 3.373483 1.640603 -1.723601
C 3.135954 -1.993978 -0.618069 H 1.704214 0.608247 -2.568079
C -1.465640 -1.951216 1.403961 C 2.936059 2.959103 0.236003
C -2.382751 -1.433102 -0.649946 H 0.908117 2.993364 0.932994
C 2.830445 0.205841 3.222002 C 3.834290 2.475350 -0.710628
C 3.120925 -2.528077 -1.898753 H 4.057181 1.254097 -2.473381
C -1.621718 -2.413725 0.060898 H 3.278201 3.619398 1.027716
C -2.248176 -0.742238 1.560898 H 4.882519 2.753118 -0.663700
C 2.991970 -0.569571 2.085735
C -2.806875 -0.435484 0.306890 TSa2
C 0.595663 0.665350 2.512447 E = -2858.87759211
C -1.165415 -3.728347 -0.461202 G = -2858.39363211
C -2.541194 -0.046991 2.843708 Co -0.660922 -0.543860 0.145467
C -0.739815 -2.666909 2.486944 C 0.725902 -1.414368 -0.867120
C -3.797427 0.639379 0.034828 N 0.818270 -0.177644 1.400379
C -2.902908 -1.566119 -2.038472 C 1.991139 -0.797475 1.095074
C 1.973838 -1.423660 -0.083577 C 1.783834 0.719044 3.394483
S16
C 1.774497 -2.548323 -2.743661 C 2.006676 1.276801 -1.616202

C 0.658141 -1.956678 -2.149294 C 2.758933 3.262294 0.172863
C 3.074508 -2.098920 -0.770352 H 0.734128 3.224796 0.865066
C -1.460165 -1.875709 1.513809 C 3.310545 1.752899 -1.613579
C -2.332473 -1.507560 -0.586391 H 1.733320 0.500297 -2.323675
C 2.979813 0.057085 3.118769 C 3.697775 2.740108 -0.711661
C 2.981804 -2.628652 -2.050055 H 3.043515 4.038686 0.876776
C -1.573994 -2.428497 0.208899 H 4.025713 1.341985 -2.319740
C -2.231232 -0.654148 1.568503 H 4.719835 3.106108 -0.704933
C 3.086227 -0.690252 1.957302
C -2.774190 -0.444702 0.281364 N2
C 0.730724 0.581905 2.505271 E = -109.515756187
C -1.074226 -3.766004 -0.206395 G = -109.528674187
C -2.559775 0.121948 2.796056 N 0.000000 0.000000 0.555142
C -0.749244 -2.513077 2.654407 N 0.000000 0.000000 -0.555142
C -3.781881 0.581582 -0.094261
C -2.848277 -1.744973 -1.962195 a6
C 1.959156 -1.487698 -0.182248 E = -2749.39205058
H 1.666974 1.339381 4.275801 G = -2748.91646558
H 1.697411 -2.955984 -3.748188 Co 0.761797 -0.467273 -0.147692
H -0.272703 -1.924267 -2.713561 C -0.090931 0.278358 1.458926
H 4.022561 -2.142107 -0.238518 N -0.902399 -1.543600 -0.231462
H 3.824330 0.138552 3.795881 C -1.732200 -1.399241 0.838610
H 3.845444 -3.099510 -2.508731 C -2.419773 -3.123445 -1.203349
H 4.014330 -1.193632 1.707028 C -0.358349 1.625099 3.456153
H -0.207270 1.111511 2.642393 C 0.341882 1.307292 2.292171
H -1.774437 -4.537290 0.134277 C -1.972359 -0.088695 2.969559
H -0.096017 -3.994351 0.225153 C 1.915467 -2.077829 0.491491
H -0.981362 -3.856278 -1.290024 C 2.762324 0.014737 -0.022649
H -3.557749 -0.154055 3.156387 C -3.264480 -3.004998 -0.100761
H -2.562474 1.200436 2.616603 C -1.513003 0.923891 3.799122
H -1.863422 -0.087571 3.611716 C 2.445832 -0.888986 1.051928
H -0.395215 -1.778842 3.383369 C 1.983802 -1.953702 -0.944099
H 0.113687 -3.095003 2.318429 C -2.922277 -2.129920 0.915727
H -1.419083 -3.200676 3.182988 C 2.519489 -0.674915 -1.260686
H -3.651227 0.955160 -1.114317 C -1.260522 -2.368472 -1.228939
H -3.777835 1.429933 0.593983 C 2.720133 -0.665717 2.494606
H -4.781038 0.132340 -0.051407 C 1.761951 -3.059100 -1.914611
H -3.873976 -2.130204 -1.914936 C 1.434046 -3.265157 1.247751
H -2.259607 -2.485051 -2.508440 C 2.867661 -0.205669 -2.626816
H -2.890553 -0.834255 -2.566436 C 3.480297 1.311143 0.117026
C -0.344897 1.235683 -0.662475 C -1.278225 -0.407182 1.795545
C -1.323264 2.291714 -0.227219 H -2.656928 -3.775611 -2.035968
N -0.736383 1.050123 -2.337986 H -0.000829 2.429242 4.093533
N -0.831333 0.478278 -3.297176 H 1.224359 1.885500 2.035314
O -1.467270 2.551266 0.952532 H -2.875055 -0.632123 3.237566
O -1.956818 2.916618 -1.224091 H -4.184789 -3.577617 -0.044763
C -2.856407 3.966893 -0.812068 H -2.055534 1.172775 4.705437
H -2.310115 4.731220 -0.258084 H -3.574838 -1.998824 1.771950
H -3.266669 4.373480 -1.733103 H -0.596289 -2.398798 -2.085012
H -3.649884 3.561996 -0.180627 H 3.640010 -1.196730 2.765830
C 1.050818 1.790070 -0.725700 H 1.921259 -1.043128 3.137868
C 1.445050 2.807185 0.160276 H 2.872055 0.388636 2.731400
S17
H 2.716758 -3.564429 -2.102318 C 1.898137 -2.223087 -2.614930

H 1.399944 -2.707809 -2.885203 C 1.362332 -3.630697 0.244112
H 1.072270 -3.817686 -1.537882 C 3.169295 0.578728 -2.075517
H 0.653880 -3.806836 0.704733 C 3.464730 0.967572 1.066862
H 1.022756 -2.981355 2.220652 C -1.272885 -0.335449 1.788610
H 2.250821 -3.972005 1.432085 H -2.638071 -3.802254 -1.961577
H 2.848579 0.880325 -2.718029 H 0.098335 2.417196 4.134737
H 2.187535 -0.609562 -3.381029 H 1.257099 1.929149 2.022682
H 3.877469 -0.549515 -2.881411 H -2.831326 -0.587326 3.263814
H 4.548705 1.129336 0.280637 H -4.234994 -3.458498 -0.046940
H 3.122002 1.903277 0.964369 H -1.957759 1.170793 4.759025
H 3.392970 1.918522 -0.787484 H -3.632583 -1.833047 1.731795
C -0.023778 1.048860 -0.790599 H -0.524254 -2.500211 -1.988041
C 0.772371 2.271758 -1.064269 H 3.244903 -2.010246 2.812045
O 1.237686 2.442657 -2.175139 H 1.515041 -2.352532 2.769511
O 0.883197 3.135790 -0.049338 H 2.076496 -0.709277 3.071059
C 1.580600 4.357279 -0.377486 H 2.878531 -2.395138 -3.073838
H 1.570119 4.951040 0.533623 H 1.341745 -1.571193 -3.296886
H 2.605807 4.140633 -0.685030 H 1.397157 -3.193496 -2.580325
H 1.068310 4.877543 -1.187776 H 0.820688 -4.019891 -0.621588
C -1.447497 1.286948 -1.052618 H 0.689780 -3.676615 1.105678
C -2.140817 0.550540 -2.025831 H 2.192287 -4.317368 0.442232
C -2.139058 2.279721 -0.330750 H 3.355386 1.585850 -1.697422
C -3.487332 0.789821 -2.265513 H 2.497671 0.669360 -2.931743
H -1.598786 -0.181529 -2.617394 H 4.125814 0.186727 -2.441012
C -3.496144 2.478740 -0.541842 H 4.546184 0.831901 0.949962
H -1.610179 2.852228 0.426911 H 3.256702 0.990702 2.138345
C -4.172543 1.740854 -1.512347 H 3.213864 1.946244 0.651431
H -4.003993 0.230095 -3.039427 C -0.060431 1.044148 -0.691977
H -4.026440 3.222737 0.044884 C 0.698300 2.265188 -1.066109
H -5.230136 1.913596 -1.687038 O 0.854157 2.493379 -2.250182
O 1.149859 3.040114 -0.072635
TSa3 C 1.817486 4.242307 -0.516717
E = -2749.39112689 H 1.137597 4.851425 -1.113920
G = -2748.91458189 H 2.110385 4.764550 0.391510
Co 0.778543 -0.475175 -0.133355 H 2.692969 3.993949 -1.120447
C -0.083415 0.346927 1.439730 C -1.496465 1.258978 -0.951204
N -0.887109 -1.535349 -0.199855 C -2.204197 2.233568 -0.226123
C -1.741302 -1.329548 0.839298 C -2.158897 0.549760 -1.961305
C -2.412810 -3.115746 -1.153559 C -3.552561 2.448976 -0.474508
C -0.285644 1.637657 3.482502 H -1.694072 2.787902 0.559257
C 0.383238 1.347541 2.291547 C -3.498911 0.799007 -2.233909
C -1.934022 -0.040682 2.984413 H -1.599770 -0.170996 -2.552072
C 1.883450 -2.256974 0.014956 C -4.202450 1.735806 -1.481176
C 2.751566 -0.147111 0.386495 H -4.096329 3.184361 0.110810
C -3.293774 -2.919875 -0.091420 H -3.995091 0.255842 -3.032650
C -1.440761 0.942847 3.832412 H -5.253457 1.917714 -1.683908
C 2.275469 -1.349927 1.029410
C 2.063051 -1.616545 -1.263285 a7
C -2.956756 -2.017667 0.903971 E = -2749.43284416
C 2.644471 -0.329965 -1.024272 G = -2748.95257216
C -1.229123 -2.399387 -1.169159 Co 0.579247 -0.441180 -0.379796
C 2.273887 -1.615744 2.492615 C 0.240928 0.341811 1.541791
S18
N -1.254888 -1.102070 -0.514577 C -2.541973 1.389022 1.392028

C -1.441071 -1.442424 0.772646 C -2.205299 1.878083 -0.938730
C -3.371606 -2.021795 -1.070124 C -3.903146 1.649985 1.249941
C 1.624037 -0.244254 3.489452 H -2.145242 1.117349 2.368856
C 1.204406 0.662125 2.544907 C -3.560801 2.138486 -1.082017
C 0.161412 -1.915621 2.588120 H -1.538257 1.975452 -1.791870
C 1.297645 -1.955944 -1.528906 C -4.417106 2.024442 0.013347
C 2.627634 -0.302699 -0.588112 H -4.558128 1.572891 2.113014
C -3.548894 -2.429169 0.249484 H -3.952292 2.438565 -2.049933
C 1.117239 -1.556652 3.507008 H -5.476480 2.235996 -0.097169
C 2.220030 -1.685199 -0.492328
C 1.124703 -0.727424 -2.285682 a8
C -2.570843 -2.132824 1.194034 E = -2858.88544139
C 1.985854 0.267671 -1.729734 G = -2858.39969739
C -2.203129 -1.356988 -1.420974 Co 0.707060 -0.562737 0.151999
C 2.715600 -2.639095 0.531195 C -0.553170 -0.006699 1.503501
C 0.336865 -0.548789 -3.534519 N -0.894913 -1.393387 -0.661000
C 0.630906 -3.258126 -1.798233 C -2.003137 -1.369166 0.134754
C 2.213061 1.607807 -2.330041 C -2.100387 -2.644399 -2.315231
C 3.718385 0.287598 0.233712 C -1.404627 1.161165 3.453662
C -0.298323 -1.011696 1.599965 C -0.367209 0.876618 2.565684
H -4.128596 -2.207116 -1.823228 C -2.869507 -0.313321 2.245649
H 2.332037 0.072390 4.249643 C 1.440156 -2.325918 0.780984
H 1.581147 1.674383 2.584063 C 2.577370 -0.322490 0.947973
H -0.267743 -2.914924 2.605211 C -3.225975 -2.663480 -1.490950
H -4.450139 -2.958058 0.542743 C -2.653522 0.557326 3.302880
H 1.451382 -2.265998 4.257590 C 1.853084 -1.302991 1.692081
H -2.686792 -2.401285 2.239310 C 2.051447 -2.053495 -0.502182
H -2.019176 -1.016407 -2.434913 C -3.176173 -2.015710 -0.269418
H 3.677302 -3.060144 0.215895 C 2.741345 -0.831182 -0.399012
H 2.026124 -3.472497 0.686737 C -0.963287 -2.000074 -1.859083
H 2.878759 -2.150577 1.496731 C 1.657439 -1.333710 3.163903
H 1.014129 -0.461444 -4.392300 C 2.076495 -2.980724 -1.666169
H -0.266231 0.364981 -3.517337 C 0.646511 -3.533568 1.132516
H -0.320887 -1.396598 -3.738025 C 3.607291 -0.238512 -1.453336
H -0.295581 -3.135149 -2.365361 C 3.295059 0.850311 1.518431
H 0.382074 -3.787669 -0.872788 C -1.831249 -0.586116 1.343482
H 1.283940 -3.913758 -2.383910 H -2.097965 -3.118313 -3.290159
H 2.971335 2.169891 -1.783686 H -1.236427 1.860247 4.268832
H 1.307538 2.222897 -2.369752 H 0.587270 1.379017 2.703526
H 2.567247 1.491053 -3.359994 H -3.851448 -0.760717 2.109805
H 4.641969 -0.280129 0.073695 H -4.132504 -3.170567 -1.806616
H 3.498472 0.251551 1.305210 H -3.454686 0.774645 4.002278
H 3.913935 1.327183 -0.026929 H -4.044165 -1.997602 0.380705
C -0.203891 1.258188 0.471198 H -0.067705 -1.955630 -2.471081
C 0.561369 2.499942 0.134727 H 2.398982 -2.012797 3.600856
O 0.118766 3.403410 -0.545986 H 0.666387 -1.694592 3.449011
O 1.827066 2.538167 0.624011 H 1.797994 -0.353462 3.621895
C 2.508909 3.781455 0.394560 H 2.984313 -3.593899 -1.627012
H 1.991060 4.598099 0.901197 H 2.095050 -2.456274 -2.627111
H 3.508301 3.649340 0.808384 H 1.229203 -3.670594 -1.668352
H 2.554791 4.014970 -0.671086 H 0.039322 -3.884603 0.292600
C -1.672586 1.498498 0.301674 H -0.026276 -3.341621 1.972447
S19
H 1.307363 -4.358005 1.424147 C 2.777937 0.392881 2.521555

H 3.578882 0.852978 -1.465871 C -1.910943 -0.763892 1.160521
H 3.345856 -0.596515 -2.452954 H -1.669157 -3.014744 -3.621634
H 4.648070 -0.532425 -1.273842 H -1.594943 1.325754 4.389410
H 4.198890 0.522899 2.045191 H 0.327172 1.140353 2.870785
H 2.688008 1.416351 2.230317 H -3.957525 -1.117064 1.778769
H 3.613763 1.541994 0.734950 H -3.850740 -3.149537 -2.373140
C 0.267682 1.342362 -0.920088 H -3.740404 0.191983 3.862202
C 1.194450 2.412529 -0.389840 H -4.007244 -2.120293 -0.119439
N 0.701005 0.870205 -2.123554 H 0.252006 -1.881279 -2.526940
N 1.011770 0.421082 -3.117890 H 1.780303 -2.971055 3.292543
O 1.054795 2.948128 0.682862 H 0.130572 -2.841660 2.676018
O 2.166738 2.706410 -1.270523 H 0.836748 -1.498895 3.565156
C 3.039146 3.786017 -0.872367 H 3.814899 -2.150984 -2.068356
H 3.827706 3.812907 -1.621007 H 2.494564 -1.240544 -2.769257
H 2.482101 4.723954 -0.865517 H 2.260956 -2.933317 -2.319748
H 3.447323 3.606612 0.123900 H 0.812383 -3.912492 -1.001127
C -1.208463 1.678967 -0.962103 H 0.041777 -3.850028 0.585804
C -2.032757 1.185267 -1.979824 H 1.659237 -4.528634 0.417960
C -1.773125 2.473373 0.042480 H 3.742787 1.482832 0.130168
C -3.395806 1.457526 -1.980491 H 3.468325 0.879502 -1.517389
H -1.627081 0.570774 -2.780167 H 4.727912 0.174999 -0.512686
C -3.137604 2.740532 0.032282 H 3.833754 0.199022 2.744866
H -1.155497 2.862812 0.840949 H 2.218322 0.207265 3.440201
C -3.957241 2.231508 -0.969677 H 2.679974 1.452622 2.276603
H -4.016071 1.062046 -2.779577 C 0.291326 1.238776 -0.636074
H -3.557956 3.348375 0.828209 C 1.202703 2.365045 -0.212214
H -5.022033 2.442603 -0.968861 N 0.735909 1.044285 -2.272972
N 1.000868 0.518428 -3.228309
TSa4 O 1.302011 2.688775 0.951976
E = -2858.87409236 O 1.838122 2.971864 -1.224124
G = -2858.39257136 C 2.685665 4.071037 -0.831309
Co 0.696673 -0.534332 0.141524 H 3.148814 4.422898 -1.749896
C -0.673855 -0.155301 1.467853 H 2.087271 4.858069 -0.370827
N -0.788448 -1.400085 -0.804518 H 3.441864 3.734103 -0.118784
C -1.963952 -1.448111 -0.115338 C -1.135288 1.709094 -0.754023
C -1.782326 -2.585758 -2.632860 C -2.003696 1.230266 -1.743568
C -1.684338 0.726747 3.486602 C -1.641796 2.594960 0.209020
C -0.587237 0.604328 2.633080 C -3.339331 1.613506 -1.764783
C -3.009798 -0.641881 2.023150 H -1.643916 0.549126 -2.509842
C 1.609924 -2.403700 0.316047 C -2.983679 2.955981 0.194704
C 2.333092 -0.500504 1.417952 H -0.994528 2.970410 0.994061
C -2.989103 -2.655946 -1.934406 C -3.839698 2.469511 -0.788869
C -2.893231 0.095793 3.190725 H -3.988724 1.233004 -2.547967
C 1.605611 -1.732814 1.571656 H -3.357556 3.627057 0.962092
C 2.333257 -1.602450 -0.630873 H -4.885021 2.761230 -0.799505
C -3.076863 -2.086813 -0.676067
C 2.784971 -0.438832 0.062261 a9 (singlet)
C -0.710521 -1.955218 -2.026510 E = -2749.43953193
C 1.056878 -2.283932 2.839163 G = -2748.95879893
C 2.731547 -1.996629 -2.010700 Co 0.766061 -0.258099 -0.371285
C 0.994987 -3.733692 0.061433 C 0.160107 0.131860 1.604393
C 3.711190 0.584841 -0.492043 N -0.838922 -1.308155 -0.734937
S20
C -1.060272 -1.826347 0.486806 C -2.751985 0.638250 1.515073

C -2.656520 -2.566208 -1.604171 C -3.917186 1.206999 -0.940746
C 1.579756 -0.406462 3.532181 H -1.910156 1.539852 -1.639994
C 1.023628 0.513415 2.673086 C -4.136288 0.578716 1.372161
C 0.489603 -2.204860 2.373840 H -2.299958 0.427446 2.482780
C 1.885504 -1.353417 -1.666497 C -4.723178 0.858081 0.143201
C 2.725034 0.357408 -0.344041 H -4.367738 1.430758 -1.903834
C -2.869719 -3.136448 -0.352288 H -4.754181 0.319470 2.226841
C 1.323161 -1.780789 3.383445 H -5.802106 0.814378 0.029424
C 2.651133 -1.076688 -0.510008
C 1.472151 -0.080938 -2.233789 TSa5
C -2.060380 -2.762479 0.716379 E = -2978.48497765
C 2.041536 0.963195 -1.441371 G = -2977.94951465
C -1.623991 -1.650837 -1.761422 Co 1.228912 -0.098566 -0.181710
C 3.281995 -2.068800 0.395692 C -1.115908 -0.371714 1.507192
C 0.743698 0.126555 -3.514663 N 0.101635 -1.482026 -1.020134
C 1.565037 -2.699879 -2.209889 C -0.921525 -2.071797 -0.355119
C 1.995047 2.407969 -1.780516 C -0.440381 -2.739447 -2.989763
C 3.560897 1.052461 0.669281 C -1.791172 -1.198216 3.711109
C -0.096592 -1.291779 1.469267 C -1.466680 -0.155506 2.848622
H -3.283065 -2.818445 -2.451787 C -1.493998 -2.752510 1.925139
H 2.202666 -0.058519 4.350953 C 2.946114 -1.130997 -0.232132
H 1.209336 1.568748 2.820152 C 2.112815 -0.220689 1.728533
H 0.267727 -3.262506 2.252425 C -1.498564 -3.349470 -2.321629
H -3.668354 -3.856851 -0.207380 C -1.795298 -2.511664 3.258118
H 1.757490 -2.498902 4.071933 C 2.251974 -1.430551 1.002894
H -2.211355 -3.163259 1.713537 C 3.276526 0.259807 -0.209334
H -1.420336 -1.173050 -2.714782 C -1.736574 -3.008829 -1.000640
H 4.349888 -2.160023 0.166844 C 2.674377 0.850204 0.939436
H 2.835562 -3.061045 0.294716 C 0.326015 -1.812649 -2.307310
H 3.204424 -1.770339 1.445836 C 1.889606 -2.799039 1.451153
H 1.431725 0.504252 -4.279809 C 4.065743 0.969971 -1.243155
H -0.059725 0.864806 -3.422400 C 3.399077 -2.126931 -1.237337
H 0.318019 -0.800806 -3.904816 C 2.802783 2.266171 1.374264
H 0.647789 -2.695523 -2.804664 C 1.629721 -0.067177 3.118555
H 1.438255 -3.441150 -1.415136 C -1.160803 -1.711934 1.048652
H 2.371232 -3.053600 -2.861499 H -0.212708 -2.966643 -4.024805
H 2.262945 3.035188 -0.928629 H -2.051956 -0.971452 4.740590
H 1.007002 2.712868 -2.138966 H -1.489513 0.853894 3.240250
H 2.709963 2.612602 -2.585910 H -1.489397 -3.772363 1.546676
H 4.558493 1.235947 0.253090 H -2.134943 -4.069052 -2.827153
H 3.693033 0.446865 1.569545 H -2.042542 -3.333032 3.922730
H 3.130717 2.009455 0.966065 H -2.573042 -3.432860 -0.455431
C -0.443650 1.068611 0.632668 H 1.143662 -1.292985 -2.793378
C 0.086084 2.466359 0.606504 H 2.800920 -3.346259 1.718227
O 1.093824 2.879390 1.159635 H 1.392842 -3.373025 0.661615
O -0.688634 3.274897 -0.143482 H 1.233092 -2.791020 2.322174
C -0.288379 4.652015 -0.161044 H 5.131245 0.859726 -1.009693
H -1.039829 5.165629 -0.757201 H 3.851835 2.040890 -1.266641
H -0.260140 5.054061 0.853155 H 3.904386 0.562828 -2.243211
H 0.701117 4.767570 -0.610284 H 3.501848 -1.690475 -2.234767
C -1.930054 0.983019 0.435766 H 2.718326 -2.979644 -1.307829
C -2.538366 1.266949 -0.794326 H 4.382822 -2.523621 -0.959195
S21
H 1.915485 2.601898 1.914509 C 0.499998 -0.140073 3.596290

H 2.952589 2.940228 0.527731 C 0.564631 -3.866544 0.030741
H 3.666975 2.375708 2.040396 C -0.939765 -2.770945 2.625296
H 2.506675 0.040792 3.769283 C 3.048732 -2.023686 -0.476724
H 1.061918 -0.931825 3.464794 C 3.016688 0.349448 1.761718
H 1.016752 0.828512 3.237539 C -0.806752 2.111705 0.607650
C -0.974424 0.787620 0.520295 H -4.795344 -1.395669 0.657240
C -1.023957 2.117895 1.269957 H 1.804676 4.961440 0.229212
O -0.267832 2.415907 2.179007 H 1.994194 2.955773 -1.124457
O -1.923461 2.961366 0.760841 H -1.702553 3.367957 2.096497
C -1.872639 4.291942 1.300505 H -5.324640 1.048217 0.923476
H -0.893250 4.733569 1.101190 H -0.021561 5.168889 1.924572
H -2.657619 4.844156 0.789045 H -3.450535 2.686173 0.892549
H -2.045467 4.279055 2.377985 H -2.402538 -2.076334 0.485565
C 1.007105 2.045478 -1.896163 H 0.853225 -0.614073 4.519660
O 0.445763 2.549996 -0.877756 H -0.585612 -0.030402 3.690230
O 1.315327 0.809744 -1.931785 H 0.931237 0.863879 3.559221
C 1.263062 2.899202 -3.089196 H 0.975751 -4.753584 0.526840
H 1.941362 2.415598 -3.790894 H 0.982792 -3.841365 -0.979227
H 0.309224 3.092089 -3.589421 H -0.514025 -4.027616 -0.065639
H 1.658267 3.868638 -2.780608 H -1.453837 -3.504025 1.998163
H 0.060285 1.521827 -0.211035 H -1.674347 -2.045151 2.986834
C -2.115095 0.656580 -0.497600 H -0.574188 -3.310193 3.507127
C -3.415372 0.479631 -0.000032 H 3.932130 -1.408874 -0.296379
C -1.950059 0.679807 -1.883129 H 2.736070 -1.853289 -1.514368
C -4.503326 0.341353 -0.850274 H 3.356803 -3.071464 -0.407384
H -3.571821 0.451030 1.076472 H 3.354391 0.330408 2.802460
C -3.038714 0.535135 -2.741677 H 2.637573 1.357064 1.555558
H -0.959910 0.758956 -2.315264 H 3.887477 0.203943 1.122116
C -4.320001 0.367059 -2.231249 C 0.512465 0.683180 -1.101465
H -5.497639 0.212384 -0.432654 C 1.817124 0.507860 -1.825759
H -2.875979 0.545465 -3.816251 O 1.922928 -0.016260 -2.916463
H -5.167734 0.253978 -2.900437 O 2.893677 0.938115 -1.126246
C 4.134825 0.878250 -1.846524
a9 (triplet) H 4.124784 1.585002 -2.679742
E = -2749.41685295 H 4.906051 1.153207 -1.127686
Co 0.233993 -0.579128 0.444007 H 4.309821 -0.122748 -2.245252
C 0.293722 1.930509 -0.296414 C -0.615445 0.125034 -1.906736
N -1.672218 -0.152398 0.646906 C -1.742986 0.876791 -2.262144
C -1.935627 1.172556 0.726445 C -0.583493 -1.238482 -2.257959
C -4.010966 -0.648892 0.699525 C -2.813003 0.280261 -2.917821
C 1.083399 4.161515 0.364847 H -1.772581 1.938363 -2.027513
C 1.191962 3.012962 -0.402668 C -1.658822 -1.836381 -2.904089
C -0.883372 3.275958 1.388192 H 0.313295 -1.816926 -2.046278
C 0.208327 -2.128624 1.933819 C -2.783156 -1.080283 -3.227753
C 1.986831 -0.705901 1.542196 H -3.673639 0.881094 -3.197427
C -4.297650 0.705935 0.844562 H -1.611837 -2.889419 -3.166967
C 0.056903 4.288443 1.295502 H -3.623163 -1.541599 -3.737961
C 0.878974 -0.942182 2.399127
C 0.890349 -2.628600 0.793756 a9 (quintet)
C -3.254479 1.620222 0.847296 E = -2749.38342096
C 1.981611 -1.747252 0.524638 Co 0.758246 -0.113631 -0.421466
C -2.685193 -1.034496 0.605136 C -0.157912 0.782961 1.528496
S22
N -1.020433 -1.235393 -0.379312 C -2.973335 1.387119 0.694638

C -1.507098 -1.269779 0.879636 C -2.196444 1.633575 -1.573220
C -2.855369 -2.565312 -1.134692 C -4.287652 1.395203 0.243539
C 0.814160 0.836006 3.780887 H -2.767414 1.309763 1.760351
C 0.637978 1.400423 2.529369 C -3.508282 1.637727 -2.024328
C -0.567626 -1.023798 3.146342 H -1.378171 1.741374 -2.284200
C 1.637267 -2.266836 -0.858864 C -4.560541 1.512469 -1.117264
C 2.842436 -0.443735 -0.096527 H -5.102148 1.322525 0.958383
C -3.334935 -2.653550 0.169604 H -3.713098 1.740847 -3.085821
C 0.199925 -0.375730 4.105010 H -5.587761 1.521075 -1.468793
C 2.232812 -1.674745 0.293205
C 1.785604 -1.357498 -1.949642 p1
C -2.655711 -1.998500 1.188618 E = -977.492953046
C 2.553961 -0.235883 -1.493327 G = -977.217787046
C -1.685464 -1.854984 -1.361244 C 0.007545 1.092012 -0.311150
C 2.310878 -2.282833 1.648773 N 2.159364 -0.916264 -0.059473
C 1.350524 -1.562295 -3.360962 C 2.361266 0.362187 0.307998
C 0.971165 -3.593795 -0.879042 C 4.156795 -1.558147 1.113409
C 3.056044 0.863396 -2.367008 C -0.326525 3.343432 -1.176606
C 3.717290 0.384335 0.779864 C -0.820696 2.095478 -0.815173
C -0.746176 -0.488163 1.869103 C 1.867729 2.635348 -0.524877
H -3.371270 -3.041296 -1.960506 C 4.367840 -0.237406 1.498241
H 1.409501 1.360369 4.522270 C 1.027120 3.619721 -1.024754
H 1.079449 2.367509 2.320150 C 3.460967 0.732999 1.097891
H -1.010423 -1.990857 3.372845 C 3.032766 -1.839035 0.343800
H -4.240514 -3.211109 0.387102 C 1.387728 1.365946 -0.172376
H 0.328489 -0.814246 5.089166 H 4.837518 -2.350365 1.409224
H -3.029113 -2.008761 2.207831 H -1.001394 4.096268 -1.574151
H -1.253126 -1.771761 -2.356067 H -1.883347 1.894697 -0.917201
H 3.184226 -2.940637 1.735300 H 2.933330 2.834224 -0.436966
H 1.429183 -2.889617 1.878051 H 5.222696 0.031334 2.112882
H 2.402306 -1.519540 2.427550 H 1.429909 4.589007 -1.304841
H 2.211869 -1.759907 -4.009590 H 3.581858 1.767078 1.408075
H 0.848192 -0.681006 -3.776529 H 2.816219 -2.861064 0.031379
H 0.673788 -2.414249 -3.466483 C -0.591054 -0.247666 0.095656
H 0.409167 -3.766954 -1.800036 C -0.428106 -1.270210 -1.017773
H 0.280904 -3.723267 -0.037059 O -0.433940 -1.025994 -2.203437
H 1.713628 -4.396404 -0.799800 O -0.374518 -2.521128 -0.507791
H 3.576979 1.631032 -1.792410 C -0.238086 -3.537966 -1.499846
H 2.254040 1.360894 -2.925660 H 0.664084 -3.371982 -2.095708
H 3.761151 0.474472 -3.110140 H -0.172775 -4.480710 -0.957504
H 4.596505 -0.190708 1.090195 H -1.098594 -3.543310 -2.174318
H 3.205082 0.712177 1.691214 H -0.035142 -0.634789 0.955409
H 4.074757 1.278182 0.265827 C -2.051331 -0.165284 0.506394
C -0.498393 1.467719 0.258398 C -2.375264 0.120655 1.835008
C 0.305344 2.617081 -0.226028 C -3.089467 -0.349861 -0.412007
O -0.110531 3.560793 -0.861042 C -3.702188 0.220359 2.240180
O 1.641247 2.465795 0.061994 H -1.573464 0.266081 2.556556
C 2.440883 3.595295 -0.327674 C -4.418168 -0.252917 -0.007801
H 2.091458 4.497871 0.177393 H -2.852482 -0.566631 -1.451448
H 3.460520 3.361830 -0.022056 C -4.729288 0.032913 1.318337
H 2.382192 3.756783 -1.406143 H -3.934519 0.440996 3.278546
C -1.903950 1.498576 -0.204857 H -5.212647 -0.401407 -0.734246
S23
H -5.766628 0.106058 1.633142 H 5.865920 -0.396327 -1.031724

H 4.994495 3.910814 -1.337568
a10 H 6.468335 -2.664362 -0.319133
E = -2978.53790231 H 5.580318 1.611504 -0.639625
G = -2978.00135431 H 0.888579 2.632872 -1.577555
Co -2.220893 -0.123822 -0.305868 C 1.382161 -0.960308 0.453698
C -4.125039 -0.031112 0.161837 C 0.662862 -0.407872 -0.758275
C -2.530086 1.558849 0.738439 O -0.326286 0.353908 -0.717179
C -3.330676 0.497926 1.245140 O 0.984993 -1.081682 -1.859123
C -3.861766 0.777241 -1.001916 C 0.446599 -0.582964 -3.095619
C -2.861300 1.730570 -0.664672 H 0.825194 0.429144 -3.265085
C -3.300933 -0.072419 2.614017 H 0.819547 -1.256327 -3.864352
C -4.429489 0.545987 -2.352287 H -0.644093 -0.585397 -3.078033
C -5.083828 -1.161950 0.255742 H 0.857812 -1.918217 0.597822
C -2.229000 2.705572 -1.589246 C 1.144818 -0.191807 1.745088
C -1.492769 2.329502 1.467666 C 0.242298 -0.718974 2.675581
H -4.262368 0.104338 3.108631 C 1.846367 0.969462 2.089453
H -3.141189 -1.155301 2.592359 C 0.044181 -0.107927 3.912431
H -2.513991 0.372424 3.224503 H -0.298706 -1.630189 2.428888
H -5.426737 0.994607 -2.419282 C 1.639805 1.587873 3.318889
H -3.812287 0.992499 -3.135079 H 2.577153 1.393685 1.410310
H -4.529586 -0.520074 -2.568918 C 0.739626 1.052659 4.237701
H -5.192306 -1.682254 -0.699223 H -0.644843 -0.551547 4.626725
H -4.770834 -1.892781 1.005783 H 2.200257 2.484672 3.566844
H -6.077456 -0.801534 0.545573 H 0.595482 1.527201 5.203812
H -1.266032 3.045142 -1.203114
H -2.059555 2.275791 -2.581020 TSa6
H -2.865136 3.588178 -1.716531 E = -2978.537662
H -1.867372 3.326935 1.723702 G = -2978.0001
H -1.184694 1.832348 2.390426 Co -2.161019 -0.218108 0.258103
H -0.593499 2.453365 0.857187 C -4.083475 0.168862 0.128993
C -1.771816 -2.371707 -0.793322 C -2.608810 0.149459 -1.667474
O -2.195701 -1.561578 -1.683313 C -3.357837 0.996410 -0.804683
O -1.681573 -1.905944 0.394423 C -3.831708 -1.204603 -0.225183
C -1.351636 -3.756272 -1.127154 C -2.903246 -1.222900 -1.301752
H -1.472523 -4.417790 -0.268934 C -3.331561 2.478809 -0.763660
H -0.290385 -3.744326 -1.398459 C -4.340927 -2.385895 0.513693
H -1.909254 -4.134717 -1.984043 C -4.970850 0.647483 1.220128
C 2.832135 -1.345483 0.190492 C -2.316080 -2.426999 -1.943705
N 2.269565 1.211860 -1.053807 C -1.648558 0.546662 -2.726877
C 3.547482 0.882888 -0.799356 H -4.308455 2.875675 -1.060882
C 2.892451 3.468634 -1.533755 H -3.123847 2.846841 0.246185
C 4.493735 -3.117737 0.418077 H -2.576877 2.890334 -1.435336
C 3.201240 -2.634836 0.579865 H -5.386414 -2.573095 0.245626
C 5.114457 -1.015557 -0.550955 H -3.771384 -3.288073 0.280213
C 4.222324 3.150653 -1.266987 H -4.298182 -2.230243 1.594680
C 5.457676 -2.301378 -0.161644 H -4.989890 -0.053331 2.058863
C 4.554567 1.857201 -0.891785 H -4.650249 1.620158 1.601492
C 1.950936 2.456670 -1.401502 H -6.000877 0.758672 0.862786
C 3.818638 -0.504858 -0.378139 H -1.413310 -2.171129 -2.502509
H 2.594899 4.470486 -1.823509 H -2.057389 -3.199541 -1.213310
H 4.740040 -4.127426 0.731788 H -3.024286 -2.871178 -2.651744
H 2.444395 -3.276062 1.028457 H -2.049299 0.301499 -3.716692
S24
H -1.424385 1.614837 -2.703961 Co -2.089353 -0.270467 0.213472

H -0.698026 0.016191 -2.606566 C -4.008515 0.185988 0.276905
C -1.611831 0.164303 2.502143 C -2.595211 0.624816 -1.515911
O -2.043994 -0.965287 2.097329 C -3.283393 1.218622 -0.421195
O -1.568893 1.098149 1.628868 C -3.817742 -1.040969 -0.449484
C -1.130514 0.370488 3.891359 C -2.925638 -0.786359 -1.527559
H -1.311143 1.394976 4.218719 C -3.207254 2.630382 0.029612
H -0.049230 0.195656 3.910146 C -4.345265 -2.366033 -0.039094
H -1.598816 -0.337472 4.575280 C -4.833356 0.368445 1.498998
C 2.862198 0.763111 1.052081 C -2.402728 -1.781838 -2.498512
N 2.123482 -1.406613 -0.643805 C -1.663814 1.276402 -2.469480
C 3.434385 -1.183904 -0.437933 H -4.186995 3.108292 -0.078217
C 2.566296 -3.008487 -2.343252 H -2.929708 2.691502 1.086759
C 4.596108 1.743100 2.451208 H -2.480326 3.206902 -0.544819
C 3.287219 1.708289 1.985802 H -5.413976 -2.431744 -0.270158
C 5.113488 -0.139763 1.058058 H -3.841348 -3.184143 -0.557895
C 3.932806 -2.799835 -2.161212 H -4.227052 -2.525875 1.036093
C 5.514813 0.805783 1.988006 H -4.896704 -0.554730 2.080866
C 4.369753 -1.884484 -1.215858 H -4.418583 1.145073 2.147055
C 1.693051 -2.274849 -1.555870 H -5.856278 0.665756 1.242190
C 3.799384 -0.175830 0.565758 H -1.505609 -1.405321 -2.995727
H 2.190336 -3.712208 -3.077017 H -2.153792 -2.732774 -2.017315
H 4.893741 2.491150 3.179619 H -3.143827 -1.992892 -3.277207
H 2.565309 2.435103 2.353126 H -2.113305 1.335219 -3.466979
H 5.830887 -0.883559 0.725049 H -1.392146 2.286916 -2.157202
H 4.655731 -3.340965 -2.764095 H -0.732717 0.705321 -2.549296
H 6.536143 0.805882 2.354816 C -1.498787 -0.540950 2.461420
H 5.429897 -1.691630 -1.097478 O -1.973783 -1.501589 1.772742
H 0.609672 -2.359851 -1.624261 O -1.449015 0.601160 1.885386
C 1.413851 0.836294 0.603731 C -0.975585 -0.741472 3.836042
C 0.738138 -0.521821 0.516799 H -1.125913 0.149444 4.446906
O -0.295856 -0.735726 -0.179644 H 0.101805 -0.923513 3.759255
O 0.958920 -1.200904 1.667234 H -1.435544 -1.610166 4.307657
C 0.474823 -2.546101 1.732077 C 2.811313 0.569511 1.124712
H 1.237841 -3.218038 1.325751 N 1.961857 -1.253098 -0.880992
H 0.311530 -2.766555 2.786090 C 3.292044 -1.124940 -0.625315
H -0.462766 -2.658953 1.184647 C 2.354612 -2.550340 -2.832526
H 0.867633 1.317118 1.427370 C 4.573382 1.323627 2.607438
C 1.180831 1.719299 -0.609221 C 3.259304 1.386220 2.160115
C 0.253703 2.760719 -0.506369 C 5.039490 -0.385374 0.983275
C 1.891626 1.576651 -1.805884 C 3.727323 -2.443374 -2.610717
C 0.042710 3.640264 -1.566395 C 5.464796 0.424816 2.022953
H -0.294596 2.888029 0.424841 C 4.188064 -1.728222 -1.519366
C 1.666890 2.441801 -2.872851 C 1.500636 -1.933754 -1.941545
H 2.645951 0.801635 -1.907579 C 3.717272 -0.316228 0.512497
C 0.743622 3.478662 -2.757511 H 1.952444 -3.093752 -3.679244
H -0.662236 4.460381 -1.453880 H 4.900495 1.964858 3.420281
H 2.230817 2.316313 -3.792807 H 2.558445 2.079416 2.620117
H 0.586102 4.164852 -3.584486 H 5.735729 -1.097555 0.551021
H 4.433947 -2.902747 -3.294566
a11 H 6.486565 0.353661 2.380947
E = -2978.53979151 H 5.252231 -1.601929 -1.361521
G = -2978.00193151 H 0.418613 -1.949601 -2.013048
S25
C 1.376549 0.667897 0.670516 C -1.107724 -1.822156 3.348262

C 0.835659 -0.687712 0.199809 H -2.065414 -2.023916 3.841852
O -0.298098 -0.734392 -0.433880 H -0.528631 -1.135474 3.963249
O 1.002403 -1.549452 1.297814 H -0.573797 -2.766366 3.240529
C 0.601226 -2.897449 1.081088 C 3.242390 0.794998 0.110891
H 1.397310 -3.462216 0.577005 N 1.690983 -1.461194 -0.667584
H 0.423257 -3.332245 2.064630 C 3.069112 -1.570260 -0.623667
H -0.322540 -2.949703 0.497257 C 1.438049 -3.733752 -1.354110
H 0.774606 0.881205 1.559715 C 5.422918 1.810370 0.405842
C 1.147050 1.815749 -0.291562 C 4.041310 1.894670 0.443632
C 0.322697 2.871078 0.109534 C 5.275414 -0.481960 -0.296679
C 1.781730 1.903093 -1.536287 C 2.833466 -3.875420 -1.370775
C 0.144057 3.989694 -0.702548 C 6.044694 0.614458 0.033756
H -0.172830 2.812005 1.077304 C 3.619272 -2.809810 -0.996028
C 1.588289 3.008953 -2.357773 C 0.898370 -2.529967 -1.004723
H 2.450935 1.113156 -1.870004 C 3.865643 -0.417847 -0.263451
C 0.772969 4.060156 -1.942109 H 0.778320 -4.556627 -1.600586
H -0.484316 4.808841 -0.361673 H 6.022303 2.675702 0.670968
H 2.089572 3.058332 -3.320196 H 3.560615 2.821901 0.739984
H 0.638022 4.930880 -2.576878 H 5.778820 -1.396952 -0.587253
H 3.291258 -4.816738 -1.655023
TSa7 H 7.126725 0.544309 0.003808
E = -2978.46567692 H 4.694928 -2.920053 -0.984758
G = -2977.93352692 H -0.162525 -2.335551 -0.935066
Co -2.062892 -0.307751 0.004950 C 1.767154 0.865077 0.264663
C -4.008941 -0.237435 0.179907 C 1.006208 -0.227484 -0.357215
C -2.776432 1.037840 -1.314260 O -0.186669 -0.157017 -0.674521
C -3.502343 1.089001 -0.096576 O 1.201821 -0.980882 1.939143
C -3.659485 -1.078780 -0.938846 C 2.118988 -1.838135 2.472079
C -2.868348 -0.314645 -1.837313 H 3.032129 -1.326875 2.836084
C -3.617392 2.240570 0.831971 H 1.739265 -2.447405 3.317124
C -3.954576 -2.531214 -1.019811 H 2.497078 -2.567673 1.711356
C -4.802026 -0.641327 1.369826 H 1.598283 0.420192 1.346752
C -2.229758 -0.773106 -3.098156 C 1.122103 2.217892 0.099838
C -2.006646 2.132638 -1.954621 C 0.226665 2.703559 1.055127
H -4.659766 2.570444 0.895831 C 1.424393 3.009748 -1.014047
H -3.296156 1.963197 1.841105 C -0.339069 3.969707 0.907340
H -3.010011 3.087556 0.507958 H -0.021003 2.087152 1.916245
H -5.026971 -2.689940 -1.173755 C 0.855852 4.270480 -1.163999
H -3.424941 -3.013789 -1.843409 H 2.127062 2.639972 -1.758846
H -3.673495 -3.042042 -0.094145 C -0.024062 4.756631 -0.198182
H -4.668658 -1.701623 1.601633 H -1.016704 4.346775 1.669020
H -4.518696 -0.064225 2.253767 H 1.106237 4.877394 -2.029162
H -5.871746 -0.476192 1.198093 H -0.456462 5.747307 -0.304549
H -1.217241 -0.371883 -3.199983
H -2.169084 -1.862120 -3.159668 TSa8
H -2.803266 -0.427682 -3.965461 E = -3431.2092874
H -2.522395 2.482863 -2.855812 G = -3430.6271904
H -1.869605 2.986040 -1.287627 Co 2.434917 0.326676 -0.321715
H -1.010060 1.794538 -2.253978 C 4.204573 1.106931 -0.033612
C -1.368109 -1.222834 2.022141 C 3.573829 -1.001098 0.691348
O -1.586162 -1.942462 0.978192 C 3.838887 0.323313 1.124371
O -1.549953 0.033655 1.859221 C 4.261384 0.214224 -1.166290
S26
C 3.826098 -1.066537 -0.738385 H -3.264880 0.873917 -2.066043

C 3.664112 0.880112 2.488523 H -2.185755 1.898665 -3.022812
C 4.571996 0.642979 -2.552120 H -2.073317 0.146848 -3.173232
C 4.520719 2.558500 -0.044626 H -1.260524 0.222053 0.854688
C 3.647264 -2.284767 -1.570106 C -0.330725 -1.281813 2.021700
C 3.117967 -2.146463 1.515537 C 0.195097 -0.272657 2.830759
H 4.621728 1.255036 2.864814 C -0.236562 -2.615716 2.432823
H 2.962305 1.720929 2.484704 C 0.789109 -0.597368 4.050548
H 3.290058 0.132756 3.189545 H 0.105539 0.763306 2.507261
H 5.618977 0.956425 -2.618378 C 0.365143 -2.937377 3.644782
H 4.416043 -0.156558 -3.278204 H -0.663348 -3.402373 1.811688
H 3.952887 1.494651 -2.849149 C 0.871469 -1.925940 4.460929
H 4.283110 3.010114 -1.011582 H 1.171572 0.194244 4.689807
H 3.958324 3.093951 0.724705 H 0.425277 -3.974751 3.960880
H 5.586370 2.728674 0.145981 H 1.321244 -2.174242 5.417957
H 2.723283 -2.811289 -1.310960 O -1.701284 1.832012 0.713628
H 3.616296 -2.052956 -2.637391 H -1.575526 1.458845 -0.465832
H 4.472849 -2.987077 -1.410052 C -3.002925 2.170197 1.020922
H 3.952829 -2.830513 1.706790 H -3.762586 1.459347 0.638233
H 2.714175 -1.826495 2.478026 H -3.160952 2.253088 2.107766
H 2.336506 -2.719780 1.008645 C -3.356414 3.517547 0.423047
C 1.125941 2.185931 -0.773426 F -3.228760 3.496130 -0.925879
O 1.735784 1.533550 -1.693204 F -2.553737 4.498237 0.875254
O 1.295170 1.729939 0.412710 F -4.625034 3.858842 0.709960
C 0.372152 3.428879 -1.044391
H -0.368058 3.597226 -0.262615 TFE
H -0.110942 3.369506 -2.019673 E = -452.711768111
H 1.075683 4.268548 -1.059028 G = -452.684907111
C -2.500918 -1.430210 0.738592 O 1.926055 -0.219595 -0.000202
N -0.976638 -1.687732 -1.641227 H 2.765255 0.247782 0.002725
C -2.282086 -2.131275 -1.625209 C 0.903681 0.737595 -0.000761
C -0.690406 -2.324765 -3.924356 H 0.910776 1.385097 -0.890763
C -4.619452 -1.672648 1.888840 H 0.911229 1.386472 0.888162
C -3.284290 -1.304891 1.890279 C -0.417272 0.005672 -0.000007
C -4.444802 -2.321572 -0.418409 F -0.561372 -0.773152 -1.082678
C -1.980411 -2.866891 -3.924441 F -0.562155 -0.769645 1.084996
C -5.205513 -2.176344 0.723122 F -1.422490 0.906997 -0.001641
C -2.757487 -2.750588 -2.791516
C -0.219881 -1.742318 -2.779284 MeOH
C -3.079991 -1.959434 -0.430332 E = -115.704050953
H -0.061360 -2.344076 -4.805583 G = -115.675275953
H -5.213392 -1.556867 2.790178 O 0.745247 0.121182 0.000013
H -2.827807 -0.896089 2.788157 H 1.121829 -0.762860 0.000041
H -4.920545 -2.704865 -1.314170 C -0.654545 -0.018941 0.000005
H -2.377636 -3.352656 -4.809394 H -1.039683 -0.538456 0.891328
H -6.254772 -2.450664 0.711206 H -1.039252 -0.542806 -0.888921
H -3.763023 -3.149035 -2.791000 H -1.077606 0.988312 -0.002581
H 0.753451 -1.280880 -2.689048
C -1.102201 -0.908906 0.767022 a12
C -0.335317 -1.071584 -0.479637 E = -2862.82866511
O 0.879508 -0.897132 -0.598101 G = -2862.34096811
O -1.267368 0.912646 -1.446368 Co -1.756522 -0.376562 0.188255
C -2.230872 0.962531 -2.442893 C -3.546882 -0.251139 1.017923
S27
C -3.040063 0.389987 -1.158142 O -0.273695 -0.301151 -1.110411

C -3.305005 0.880841 0.148839 C 0.987355 2.155522 -0.459864
C -3.452003 -1.436123 0.213515 C 0.910216 2.958379 0.686264
C -3.099096 -1.053658 -1.117582 C 0.391355 2.611277 -1.640565
C -3.223081 2.298172 0.582026 C 0.262796 4.188035 0.649279
C -3.551270 -2.830280 0.712470 H 1.343636 2.598375 1.616295
C -3.849566 -0.190652 2.471424 C -0.246473 3.847732 -1.681573
C -2.844860 -1.943670 -2.279766 H 0.442936 1.995116 -2.534358
C -2.696691 1.179561 -2.365756 C -0.311924 4.640045 -0.537199
H -4.204046 2.779636 0.501722 H 0.208592 4.795380 1.547915
H -2.896187 2.379975 1.621274 H -0.684936 4.196765 -2.612792
H -2.515789 2.865651 -0.029930 H -0.807360 5.606167 -0.569602
H -4.575834 -3.199698 0.594834
H -2.891441 -3.504770 0.160101 p2
H -3.287867 -2.903161 1.769419 E = -861.766576899
H -3.515130 -1.092379 2.991496 G = -861.540529899
H -3.365944 0.666413 2.946322 C 0.009165 1.088377 -0.125259
H -4.927699 -0.097080 2.642045 N 1.615437 -1.184404 0.001006
H -1.968798 -1.610123 -2.845411 C 2.239034 0.052970 0.046637
H -2.682084 -2.980705 -1.974777 C 3.699738 -2.338545 0.186048
H -3.696930 -1.938803 -2.968624 C -0.145528 3.519957 -0.326305
H -3.512150 1.118754 -3.095159 C -0.745015 2.287595 -0.293596
H -2.528001 2.232588 -2.133521 C 2.019213 2.514073 -0.069598
H -1.793544 0.789251 -2.844397 C 4.373042 -1.102545 0.242350
C -0.256899 -0.624286 1.968406 C 1.253437 3.644946 -0.194733
O -0.700372 -1.634018 1.321038 C 3.645133 0.058266 0.174152
O -0.710726 0.516875 1.630251 C 2.342162 -2.345815 0.066068
C 0.765308 -0.769663 3.039829 C 1.435143 1.223185 -0.044868
H 0.401919 -0.323800 3.968683 H 4.233855 -3.280242 0.236797
H 1.668991 -0.219202 2.760235 H -0.755386 4.408313 -0.468216
H 1.012695 -1.817307 3.209411 H -1.818941 2.210253 -0.420913
C 3.077194 0.758475 -0.094532 H 3.097155 2.618185 -0.000736
N 1.623579 -1.554192 -0.716176 H 5.453205 -1.064565 0.339449
C 2.962319 -1.691121 -0.376052 H 1.722555 4.623729 -0.214860
C 1.386595 -3.916500 -1.011052 H 4.153265 1.013232 0.221353
C 5.192922 1.799309 0.498626 H 1.719131 -3.230107 0.016427
C 3.858580 1.906669 0.179834 C -0.611191 -0.186539 -0.080553
C 5.086548 -0.594789 0.277979 C 0.149960 -1.381800 -0.088745
C 2.739629 -4.094338 -0.680549 O -0.244887 -2.545933 -0.132304
C 5.812484 0.538912 0.558078 C -2.077620 -0.343441 -0.002995
C 3.498174 -2.992899 -0.369291 C -2.823504 0.391755 0.932514
C 0.861558 -2.658558 -1.020174 C -2.763914 -1.251718 -0.822404
C 3.715702 -0.517224 -0.058463 C -4.201874 0.243521 1.031797
H 0.747341 -4.755395 -1.258505 H -2.304921 1.075819 1.600564
H 5.771959 2.695431 0.699378 C -4.142982 -1.395763 -0.726502
H 3.393222 2.884420 0.121286 H -2.202148 -1.849229 -1.532297
H 5.587209 -1.555679 0.315219 C -4.869759 -0.648487 0.197539
H 3.181787 -5.084673 -0.668845 H -4.753346 0.819673 1.770321
H 6.864224 0.459142 0.812291 H -4.653915 -2.099918 -1.378104
H 4.541455 -3.118144 -0.111634 H -5.947314 -0.766800 0.272322
H -0.168113 -2.429831 -1.249358
C 1.689891 0.851907 -0.428794 b1
C 0.957728 -0.279834 -0.754751 E = -729.008584549
S28
G = -728.780723549 H -4.699602 1.385015 2.151446

C 1.215377 0.023657 1.326152 H -5.219233 1.874045 0.001033
C 1.546298 0.713832 -0.862362 H -4.815076 1.461247 -1.669286
C 1.364213 1.187961 0.471108 H -6.144247 0.635396 -0.851479
C 1.360240 -1.172663 0.513220 H -1.413098 -2.447954 2.174761
C 1.543748 -0.748498 -0.836359 H -2.358518 -1.380154 3.219969
C 1.289109 2.601255 0.914385 H -3.033785 -2.924271 2.691955
C 1.280384 -2.568029 1.008525 H -2.092516 -3.800357 -0.441271
C 0.993225 0.049085 2.787596 H -1.404067 -2.708710 -1.658083
C 1.698071 -1.621636 -2.022600 H -0.758911 -2.713054 -0.023172
C 1.704331 1.541747 -2.079793 C -1.391891 2.692084 -0.035102
H 2.259659 2.928429 1.303706 O -1.897828 2.269872 1.055826
H 0.554597 2.736964 1.711484 O -1.370043 1.894825 -1.033375
H 1.018936 3.269383 0.095018 C -0.796319 4.053215 -0.133616
H 2.249012 -2.882277 1.413211 H -1.005914 4.497334 -1.107993
H 1.012033 -3.265970 0.213649 H 0.291371 3.969094 -0.035922
H 0.543115 -2.672236 1.807878 H -1.162382 4.698898 0.664620
H 0.449456 -0.831408 3.135479 C 3.056345 1.135135 -0.661806
H 0.454791 0.943678 3.106406 N 2.518630 -0.829649 1.397601
H 1.963658 0.054258 3.300313 C 3.792940 -0.597938 1.044189
H 1.247191 -1.182365 -2.915415 C 3.157879 -2.786657 2.609990
H 1.257207 -2.607432 -1.865897 C 4.705721 2.724676 -1.505219
H 2.763135 -1.767612 -2.239555 C 3.417331 2.204583 -1.484857
H 2.770432 1.680599 -2.296616 C 5.340286 1.111947 0.149662
H 1.261903 2.532360 -1.963297 C 4.486292 -2.564986 2.253084
H 1.259095 1.067258 -2.957124 C 5.674145 2.178657 -0.670723
C -2.799623 0.000418 -0.147155 C 4.808977 -1.472576 1.460778
O -2.130367 -1.096612 -0.112391 C 2.208151 -1.886519 2.144193
O -2.130669 1.097038 -0.111859 C 4.049838 0.560208 0.167486
C -4.276573 -0.001332 -0.199544 H 2.868484 -3.635257 3.220218
H -4.650893 0.926595 -0.631229 H 4.945267 3.557737 -2.158956
H -4.640782 -0.867962 -0.752097 H 2.657097 2.637178 -2.132966
H -4.663164 -0.078392 0.821699 H 6.094508 0.710035 0.819813
Rh -0.322975 -0.000490 -0.105170 H 5.264759 -3.249526 2.577013
H 6.681184 2.583511 -0.651914
b10 H 5.833729 -1.318058 1.139986
E = -1706.5562508 H 1.146766 -2.001270 2.369627
G = -1706.0226758 C 1.608450 0.676153 -0.766690
C -4.205458 0.001195 -0.227978 C 0.884646 0.584470 0.559625
C -2.666787 -1.763830 -0.201024 O -0.082107 -0.169533 0.785843
C -3.424136 -0.895389 -1.059290 O 1.183099 1.616506 1.345593
C -3.958000 -0.357611 1.153571 C 0.647205 1.595616 2.677456
C -2.997594 -1.427539 1.173117 H 1.245657 0.906954 3.280700
C -3.394730 -0.862949 -2.540999 H 0.748670 2.611937 3.053460
C -4.541108 0.320257 2.336266 H -0.401015 1.295485 2.677341
C -5.139062 1.049194 -0.710841 H 1.078272 1.516218 -1.241973
C -2.418896 -2.073532 2.377280 C 1.354659 -0.509355 -1.683611
C -1.681875 -2.797869 -0.606155 C 0.319823 -0.409680 -2.621653
H -4.314158 -1.305246 -2.941234 C 2.142630 -1.663901 -1.684393
H -3.335001 0.161968 -2.918903 C 0.089727 -1.428319 -3.544191
H -2.546793 -1.422321 -2.939142 H -0.289439 0.492522 -2.639163
H -5.513077 -0.122799 2.581354 C 1.896689 -2.692919 -2.589799
H -3.901472 0.222211 3.216070 H 2.977150 -1.760005 -0.997442
S29
C 0.873551 -2.578771 -3.527649 H 2.444640 -2.436224 4.161688

H -0.687295 -1.309661 -4.295876 H 5.016540 2.624812 -3.092433
H 2.526074 -3.578012 -2.577537 H 2.710548 1.758683 -2.864073
H 0.704116 -3.369788 -4.252435 H 6.013987 0.940087 0.711660
Rh -2.170211 0.267590 0.212766 H 4.903133 -2.110319 3.762535
H 6.673378 2.216921 -1.276530
TSb6 H 5.647886 -0.728407 1.854728
E = -1706.55485913 H 0.836206 -1.275226 2.574028
G = -1706.01962913 C 1.608157 0.354847 -0.914712
C -4.150297 0.079087 -0.298212 C 0.981012 0.515658 0.463372
C -2.720117 -1.707302 0.204718 O -0.068528 -0.110504 0.805682
C -3.408517 -1.033174 -0.861172 O 1.204219 1.785189 0.902962
C -3.941706 0.059073 1.133866 C 0.703376 2.106271 2.201302
C -3.049141 -1.026840 1.444106 H 1.391604 1.725445 2.964655
C -3.347087 -1.368330 -2.303892 H 0.663686 3.193246 2.252132
C -4.491003 1.037052 2.104021 H -0.296890 1.695585 2.355346
C -5.006471 1.029234 -1.051898 H 1.027107 1.053816 -1.530846
C -2.536800 -1.393935 2.787519 C 1.382431 -1.019856 -1.515719
C -1.789791 -2.858492 0.090402 C 0.347215 -1.188430 -2.441594
H -4.249888 -1.914338 -2.600807 C 2.192751 -2.118921 -1.214888
H -3.289871 -0.468815 -2.923170 C 0.135496 -2.420927 -3.057581
H -2.483007 -1.994383 -2.532738 H -0.278996 -0.332875 -2.691464
H -5.452323 0.683291 2.493236 C 1.964596 -3.356702 -1.808980
H -3.820854 1.177174 2.955461 H 3.031780 -2.009913 -0.532998
H -4.656352 2.013076 1.643593 C 0.937144 -3.512851 -2.735942
H -5.057777 2.001046 -0.555317 H -0.645810 -2.523260 -3.807403
H -4.627754 1.189948 -2.064076 H 2.607740 -4.197033 -1.563724
H -6.029658 0.646129 -1.138197 H 0.777130 -4.472466 -3.218714
H -1.555910 -1.868746 2.713089 Rh -2.103009 0.330307 0.124744
H -2.442353 -0.520767 3.437943
H -3.212337 -2.102467 3.280131 b11
H -2.241600 -3.762155 0.514365 E = -1706.55528375
H -1.519290 -3.063358 -0.947186 G = -1706.02007575
H -0.858732 -2.658591 0.631046 C 4.087378 0.058168 -0.396340
C -1.246653 2.595713 -0.694507 C 2.721679 1.421517 0.933061
O -1.754746 2.466917 0.466465 C 3.353376 1.308014 -0.352789
O -1.264100 1.582619 -1.473362 C 3.929767 -0.582168 0.888287
C -0.596154 3.867065 -1.114280 C 3.074265 0.243735 1.703151
H -0.706294 4.026243 -2.187681 C 3.267284 2.267343 -1.480216
H 0.473896 3.792620 -0.892004 C 4.487905 -1.901300 1.271166
H -0.998468 4.714934 -0.559318 C 4.891266 -0.437947 -1.542487
C 3.042763 0.837317 -0.962278 C 2.623777 -0.046458 3.087214
N 2.334849 -0.428267 1.481492 C 1.814832 2.497807 1.407204
C 3.642845 -0.225448 1.229328 H 4.226583 2.781753 -1.607162
C 2.806461 -1.818497 3.347579 H 3.045001 1.756665 -2.422257
C 4.736636 2.056035 -2.211066 H 2.497221 3.021094 -1.311654
C 3.441565 1.569192 -2.080553 H 5.478250 -1.775736 1.722997
C 5.289652 1.093641 -0.082700 H 3.852936 -2.411499 1.999189
C 4.169482 -1.630958 3.121456 H 4.595546 -2.556697 0.404606
C 5.664439 1.824555 -1.199467 H 4.969514 -1.527616 -1.536551
C 4.589722 -0.843399 2.060775 H 4.449501 -0.139813 -2.496560
C 1.918096 -1.193013 2.487924 H 5.909196 -0.032873 -1.508250
C 3.990170 0.580099 0.052264 H 1.660467 0.427843 3.288792
S30
H 2.516775 -1.120731 3.260041

H 3.341611 0.337424 3.820895 TSb8
H 2.286172 3.074778 2.210279 E = -2159.22294208
H 1.537897 3.184928 0.605195 G = -2158.64092708
H 0.884758 2.068884 1.796282 C 4.324325 1.047262 0.068773
C 1.177719 -2.039028 -1.756794 C 3.683212 -1.119267 0.656969
O 1.688466 -2.423765 -0.656392 C 3.927006 0.193423 1.174448
O 1.200898 -0.790879 -2.031112 C 4.388996 0.220760 -1.122187
C 0.517590 -3.005456 -2.677446 C 3.968660 -1.104085 -0.768569
H 0.703813 -2.742585 -3.719820 C 3.761108 0.652943 2.574642
H -0.562840 -2.952326 -2.505295 C 4.753511 0.707128 -2.474763
H 0.847519 -4.025297 -2.478373 C 4.674309 2.487334 0.160724
C -3.004752 -0.208898 -1.249362 C 3.856163 -2.270581 -1.680526
N -2.218942 -0.368355 1.474515 C 3.223651 -2.299216 1.427742
C -3.541001 -0.431276 1.167320 H 4.738645 0.889013 3.009958
C -2.659659 -0.125203 3.794923 H 3.152797 1.561704 2.623141
C -4.723177 -0.587644 -2.916773 H 3.283960 -0.105811 3.196820
C -3.420709 -0.239190 -2.578185 H 5.843145 0.775912 -2.567516
C -5.240868 -0.890942 -0.589481 H 4.394332 0.039143 -3.259751
C -4.026805 -0.188691 3.526617 H 4.341184 1.700939 -2.664547
C -5.634845 -0.924723 -1.917401 H 4.459199 3.010700 -0.774091
C -4.461319 -0.331695 2.220018 H 4.116820 2.981611 0.959876
C -1.783101 -0.215260 2.731887 H 5.742230 2.613367 0.373185
C -3.932080 -0.523671 -0.236636 H 3.035294 -2.929975 -1.386953
H -2.280017 -0.002848 4.802383 H 3.688048 -1.961544 -2.714928
H -5.024645 -0.609334 -3.959542 H 4.775459 -2.866972 -1.661126
H -2.702603 0.011560 -3.355969 H 4.079425 -2.912476 1.733574
H -5.951486 -1.180266 0.179202 H 2.678245 -2.007576 2.328340
H -4.750297 -0.110527 4.332123 H 2.561661 -2.934074 0.833194
H -6.647323 -1.218894 -2.173883 C 0.921564 2.300698 -0.776245
H -5.521319 -0.336545 1.996185 O 1.550736 1.718414 -1.726509
H -0.701944 -0.179101 2.818558 O 1.093883 1.831883 0.403502
C -1.581246 0.164430 -0.923376 C 0.095559 3.508719 -1.012481
C -1.056798 -0.628012 0.280594 H -0.616137 3.639927 -0.198049
O 0.067653 -0.281441 0.821939 H -0.428420 3.423859 -1.964754
O -1.246700 -1.976846 -0.034898 H 0.752972 4.382874 -1.061488
C -0.812349 -2.902984 0.953738 C -2.668228 -1.470032 0.786427
H -1.573894 -3.017346 1.737257 N -1.328071 -1.658410 -1.710452
H -0.672739 -3.856647 0.445318 C -2.639071 -2.074010 -1.614440
H 0.138551 -2.592780 1.397194 C -1.217352 -2.238427 -4.023690
H -0.954987 -0.186807 -1.750999 C -4.694145 -1.743369 2.086756
C -1.354884 1.657484 -0.807567 C -3.357023 -1.392267 2.000788
C -0.331756 2.245863 -1.557613 C -4.709463 -2.279698 -0.255562
C -2.156313 2.480956 -0.009902 C -2.519811 -2.743526 -3.950198
C -0.124495 3.623830 -1.521140 C -5.377623 -2.179708 0.947795
H 0.284974 1.610759 -2.191860 C -3.212640 -2.641504 -2.762372
C -1.931758 3.852899 0.049830 C -0.653073 -1.702596 -2.897211
H -2.985326 2.056133 0.551857 C -3.343448 -1.936954 -0.356846
C -0.916854 4.430908 -0.709685 H -0.648703 -2.251220 -4.945406
H 0.646649 4.071707 -2.143900 H -5.213537 -1.664760 3.036960
H -2.566626 4.476076 0.672913 H -2.826976 -1.032727 2.879034
H -0.759380 5.505210 -0.683895 H -5.261114 -2.612568 -1.127475
Rh 2.047114 -0.348913 -0.045869 H -2.990938 -3.191816 -4.818573
S31
H -6.429613 -2.438507 1.004088 H -3.570034 -0.847178 3.093507

H -4.225616 -3.015748 -2.703097 H -3.228922 0.881110 2.978123
H 0.337830 -1.271417 -2.858880 H -4.876054 0.288393 2.744506
C -1.269067 -0.950271 0.723251 H -2.523048 -1.612621 -2.934207
C -0.587247 -1.091052 -0.577708 H -2.985735 -2.935961 -1.853443
O 0.616708 -0.937641 -0.771586 H -4.227034 -1.999843 -2.685772
O -1.508186 0.941617 -1.440863 H -3.638254 1.274130 -3.032252
C -2.538863 1.041295 -2.362356 H -2.395906 2.194020 -2.164111
H -3.545947 0.969458 -1.913544 H -1.980678 0.663704 -2.937489
H -2.510847 1.991216 -2.920934 C 0.145034 -0.971400 1.883452
H -2.459478 0.242247 -3.123081 O -0.408653 -1.896403 1.200802
H -1.426184 0.175108 0.839030 O -0.289500 0.219528 1.763682
C -0.415258 -1.345429 1.914441 C 1.300137 -1.269465 2.780688
C 0.114283 -0.348847 2.737454 H 1.025903 -1.069570 3.819600
C -0.264547 -2.688828 2.275152 H 2.135198 -0.603380 2.542565
C 0.760185 -0.696126 3.924502 H 1.614250 -2.309850 2.688068
H -0.024209 0.694492 2.456476 C 3.202553 0.868721 -0.093047
C 0.386611 -3.032719 3.455517 N 1.897984 -1.492321 -0.842727
H -0.695742 -3.466537 1.645818 C 3.225370 -1.574673 -0.444482
C 0.891572 -2.034310 4.289022 C 1.788565 -3.852321 -1.213934
H 1.139530 0.085356 4.578117 C 5.240869 1.997295 0.606867
H 0.484145 -4.077891 3.735584 C 3.916723 2.046777 0.237499
H 1.377266 -2.300577 5.223692 C 5.263585 -0.392459 0.325728
O -1.892887 1.794372 0.758970 C 3.127858 -3.977701 -0.810098
H -1.770279 1.457914 -0.419794 C 5.920204 0.767600 0.662660
C -3.201912 2.082784 1.082697 C 3.819387 -2.851236 -0.437652
H -3.947058 1.388377 0.643896 C 1.206762 -2.619858 -1.220185
H -3.366128 2.078032 2.172219 C 3.904755 -0.374506 -0.064676
C -3.580071 3.466536 0.594211 H 1.203640 -4.712314 -1.516396
F -3.457997 3.560783 -0.751308 H 5.766551 2.915981 0.849308
F -2.793303 4.418449 1.126738 H 3.405734 3.001708 0.182765
F -4.854548 3.761345 0.910421 H 5.811448 -1.327451 0.356258
Rh 2.419569 0.314202 -0.334524 H 3.612917 -4.947849 -0.793125
H 6.963840 0.733281 0.957038
b12 H 4.852339 -2.935769 -0.126887
E = -1590.84714731 H 0.182645 -2.428379 -1.503886
G = -1590.36345431 C 1.825861 0.902408 -0.471892
C -3.572437 -0.073021 1.094179 C 1.165212 -0.253525 -0.864354
C -3.115997 0.455363 -1.140325 O -0.053117 -0.326876 -1.245792
C -3.255924 1.009845 0.177687 C 1.055077 2.166510 -0.475619
C -3.614593 -1.291520 0.329103 C 0.933054 2.935357 0.690470
C -3.310978 -0.974569 -1.050326 C 0.461442 2.635574 -1.654098
C -3.065391 2.429375 0.562148 C 0.263128 4.154363 0.670405
C -3.871342 -2.649926 0.865965 H 1.358620 2.559381 1.617519
C -3.820082 0.067716 2.551267 C -0.199440 3.860412 -1.676449
C -3.253981 -1.929849 -2.185847 H 0.538645 2.041742 -2.561213
C -2.761818 1.188455 -2.380346 C -0.293992 4.627484 -0.516123
H -4.028124 2.952825 0.589403 H 0.181540 4.738847 1.582486
H -2.612326 2.513721 1.553566 H -0.628176 4.223798 -2.606957
H -2.412258 2.953245 -0.140606 H -0.801578 5.587869 -0.536106
H -4.937722 -2.890820 0.789430 Rh -1.687864 -0.413937 0.189726
H -3.320289 -3.412946 0.311243
H -3.586585 -2.729742 1.916965 s3
S32
E = -623.681954192 H -0.105039 -1.234438 4.287392

G = -623.573929192 H 0.628244 -2.422871 0.380254
C 0.476553 0.374110 -0.000069 C 1.645276 -0.812933 -0.439503
C 1.609750 -0.545354 -0.000102 C 1.593149 0.143210 -1.454769
N 0.767490 1.660524 -0.000006 C 3.927003 -0.954154 -0.614953
N 1.019266 2.771048 0.000214 C 2.779328 0.563627 -2.046149
O 1.528184 -1.758653 -0.000081 H 0.643621 0.546121 -1.791339
O 2.785107 0.131269 0.000002 C 3.979781 0.016016 -1.611825
C 3.941788 -0.708564 0.000058 H 4.841745 -1.430829 -0.262539
H 3.957465 -1.346197 -0.886847 H 2.760814 1.307517 -2.838478
H 4.795808 -0.033529 0.000158 H 4.930017 0.316571 -2.043045
H 3.957321 -1.346279 0.886906 N 2.798434 -1.372911 -0.042414
C -0.949228 0.032606 -0.000031
C -1.401119 -1.294226 -0.000051 b13
C -2.771878 -1.514622 -0.000026 E = -1722.60861499
H -0.692647 -2.113250 -0.000087 G = -1722.08471299
C -3.089759 0.846741 0.000028 C 3.887833 0.397164 -0.030683
C -3.643426 -0.430049 0.000016 C 3.120175 -1.813861 -0.074962
H -3.153502 -2.532221 -0.000039 C 3.679116 -0.781420 0.783853
H -3.732601 1.726325 0.000061 C 3.388940 0.125155 -1.345980
H -4.720150 -0.566017 0.000039 C 2.909727 -1.248901 -1.365102
N -1.780201 1.092198 0.000007 C 4.101734 -0.939805 2.199131
C 3.392120 1.035887 -2.516054
p3 C 4.478248 1.673700 0.440863
E = -993.527513692 C 2.322178 -1.926377 -2.548568
G = -993.263973692 C 2.858375 -3.231122 0.293479
C -0.915625 -1.244217 -0.416668 H 5.162668 -1.208631 2.260573
N -0.387344 1.352090 0.819026 H 3.962156 -0.013478 2.761643
C -1.196095 1.285082 -0.246890 H 3.540486 -1.726768 2.710409
C -0.220824 3.728125 0.563264 H 4.256732 0.817556 -3.154250
C -2.666585 -2.527392 -1.547928 H 2.492218 0.897082 -3.121010
C -1.448301 -2.450216 -0.884441 H 3.424411 2.081259 -2.212424
C -2.892187 -0.156183 -1.315832 H 4.172063 2.510378 -0.189119
C -1.058890 3.669753 -0.546806 H 4.180271 1.894129 1.469397
C -3.401110 -1.367440 -1.760008 H 5.571887 1.606370 0.420398
C -1.548861 2.439904 -0.964243 H 1.863336 -2.881303 -2.283056
C 0.088381 2.533377 1.205304 H 1.560205 -1.300449 -3.023383
C -1.658540 -0.059493 -0.654026 H 3.094886 -2.125213 -3.299656
H 0.190436 4.669560 0.913315 H 3.571143 -3.884002 -0.222179
H -3.039480 -3.489274 -1.887970 H 2.981825 -3.411559 1.363408
H -0.879580 -3.361792 -0.713160 H 1.854331 -3.556575 0.004253
H -3.479937 0.747115 -1.457566 C 1.428748 2.782186 0.477965
H -1.315626 4.572847 -1.094201 O 1.327464 1.672952 1.164139
H -4.365246 -1.403331 -2.259115 O 1.699463 2.846906 -0.723072
H -2.169084 2.370173 -1.852882 C 1.200876 4.026863 1.303615
H 0.753647 2.507837 2.068591 H 2.173618 4.437141 1.593417
C 0.426686 -1.345295 0.290119 H 0.640846 3.824930 2.218339
C 0.421740 -0.898214 1.755052 H 0.696803 4.788221 0.705957
O 1.357181 -0.451697 2.373862 C -2.946095 1.254113 0.413323
O -0.773079 -1.210686 2.311885 N -2.457235 -1.163907 -1.140751
C -0.894751 -0.797669 3.671027 C -3.671420 -0.957826 -0.600513
H -0.827489 0.292593 3.740796 C -3.024994 -3.452596 -1.576979
H -1.874945 -1.138325 4.003348 C -4.627046 2.936816 0.930174
S33
C -3.304818 2.504561 0.914029 H 2.962902 2.952095 -1.825356

C -5.283935 0.850559 -0.060304 H 3.761928 3.107667 -0.253833
C -4.281464 -3.251582 -1.011359 H 4.295950 1.793292 1.694765
C -5.622319 2.103345 0.434976 H 5.226994 0.303760 2.009167
C -4.609046 -1.997886 -0.513733 H 5.874311 1.538404 0.934836
C -2.149113 -2.373575 -1.606994 H 1.880490 -0.246270 -3.572381
C -3.958099 0.397127 -0.082234 H 2.168292 1.467263 -3.295366
H -2.731329 -4.418174 -1.975346 H 3.389161 0.492004 -4.126374
H -4.872666 3.918888 1.322256 H 4.022943 -2.787725 -2.730355
H -2.522490 3.156987 1.298173 H 2.919047 -3.208141 -1.417396
H -6.063883 0.215903 -0.472141 H 2.333961 -2.294648 -2.821039
H -4.996345 -4.066884 -0.949235 C -2.447553 -0.743596 1.335087
H -6.658476 2.426528 0.426075 N -1.518699 -2.386988 -0.780700
H -5.572063 -1.831865 -0.041178 C -2.791262 -2.578157 -0.284235
H -1.147839 -2.472855 -2.030184 C -1.754008 -4.196716 -2.321470
C -1.469635 0.896367 0.437793 C -4.291510 0.057031 2.689004
C -0.891581 0.859774 -0.961598 C -2.964802 0.127852 2.298354
O 0.169313 0.327433 -1.300995 C -4.655422 -1.733484 1.126405
O -1.582115 1.599505 -1.805180 C -3.029134 -4.456749 -1.808756
C -1.033168 1.707122 -3.131544 C -5.143074 -0.879272 2.095571
H -0.980524 0.716570 -3.590596 C -3.528248 -3.647429 -0.808174
H -1.722755 2.346839 -3.676667 C -1.027736 -3.163415 -1.793605
H -0.037649 2.152024 -3.083278 C -3.298815 -1.685882 0.738453
H -0.945312 1.743482 0.908174 H -1.327087 -4.788917 -3.121755
C -1.117631 -0.292521 1.321508 H -4.675935 0.750095 3.430808
C -2.067265 -0.773601 2.229585 H -2.308167 0.884747 2.721198
C 0.423279 -1.810461 2.170251 H -5.341283 -2.424174 0.648394
C -1.755979 -1.799301 3.107308 H -3.624624 -5.277789 -2.193680
H -3.055255 -0.328772 2.243329 H -6.189975 -0.923313 2.376206
C -0.475703 -2.336780 3.078606 H -4.513053 -3.840688 -0.404308
H 1.442533 -2.177190 2.125620 H -0.038170 -2.881645 -2.124037
H -2.500448 -2.164028 3.807999 C -1.030324 -0.559532 0.899411
H -0.168637 -3.133209 3.747165 C -0.634851 -1.328780 -0.297511
N 0.128569 -0.819142 1.308348 O 0.491108 -1.307702 -0.795486
Rh 1.806860 -0.086780 0.076126 C 0.002946 -0.721261 2.011982
C -0.385889 -1.159033 3.284086
TSb9 C 2.171404 -0.437225 2.795032
E = -2175.25757695 C 0.528649 -1.208495 4.324234
G = -2174.68655295 H -1.414317 -1.451260 3.457189
C 4.291792 0.410218 0.076439 C 1.836987 -0.808646 4.083839
C 3.529697 -1.151492 -1.465133 H 3.176569 -0.113318 2.550875
C 4.138164 -1.013130 -0.184375 H 0.216911 -1.544613 5.308386
C 3.800826 1.132655 -1.068753 H 2.586396 -0.787076 4.866840
C 3.288569 0.177145 -2.012511 N 1.299212 -0.422955 1.770989
C 4.583257 -2.114855 0.707640 Rh 2.205007 -0.007648 -0.208568
C 3.807003 2.607511 -1.223348 O -1.722191 0.029589 -1.891933
C 4.951158 1.038751 1.248988 C -2.971848 -0.250103 -2.456349
C 2.649875 0.487282 -3.317296 H -3.799255 -0.176878 -1.730080
C 3.175513 -2.426117 -2.136820 H -3.206416 0.428070 -3.286399
H 5.637552 -2.355801 0.530084 H -2.963430 -1.272177 -2.864129
H 4.489862 -1.848115 1.764200 H -1.070464 0.554767 0.554436
H 4.004614 -3.027009 0.542994 O -1.825764 1.844372 -0.187727
H 4.726751 2.919820 -1.731562 H -1.789235 0.890067 -1.306768
S34
C -3.074118 2.321113 0.089848 C 2.893679 3.903787 -0.383462

H -3.888679 1.561122 0.092113 C 4.698101 -2.895345 -0.036453
H -3.144958 2.843525 1.065461 C 3.350366 -2.555681 0.042207
C -3.501267 3.341838 -0.949984 C 5.243587 -0.570233 -0.295583
F -3.523312 2.794930 -2.188553 C 4.038237 3.518093 0.307612
F -2.675806 4.401390 -0.996020 C 5.648928 -1.896836 -0.210495
F -4.742422 3.802410 -0.691072 C 4.364409 2.170605 0.363230
C 1.194296 2.543540 0.638586 C 2.131269 2.906027 -0.981284
O 0.914732 1.610526 -0.238371 C 3.891119 -0.210160 -0.226082
O 2.085849 2.452706 1.490653 H 2.600770 4.946167 -0.457818
C 0.335276 3.773926 0.522273 H 5.000056 -3.935946 0.035512
H 0.927615 4.652514 0.785312 H 2.606568 -3.335312 0.183357
H -0.492716 3.696392 1.231916 H 5.987364 0.207984 -0.448585
H -0.112699 3.870225 -0.464605 H 4.664758 4.255934 0.800757
H 6.703250 -2.146347 -0.282827
TSb10 H 5.239006 1.836574 0.913901
E = -1722.58152716 H 1.232383 3.162734 -1.544263
G = -1722.06236016 C 1.449709 -0.929541 0.033710
C -3.955914 -0.087710 -0.373381 C 0.872108 -0.608924 -1.251539
C -2.897012 1.874964 0.309167 O -0.282277 -0.172165 -1.484140
C -3.682806 0.750659 0.773003 O 1.634475 -0.950947 -2.285421
C -3.320363 0.482383 -1.523506 C 1.128063 -0.638454 -3.585437
C -2.659995 1.702025 -1.097809 H 1.025493 0.445161 -3.695559
C -4.247008 0.538868 2.132751 H 1.870959 -1.017846 -4.283450
C -3.314645 -0.061566 -2.904751 H 0.161257 -1.117785 -3.756570
C -4.719704 -1.356317 -0.332503 H 0.740382 -2.122633 0.267856
C -1.885407 2.605922 -1.983947 C 1.012195 -0.234040 1.252365
C -2.434984 3.038048 1.110843 C 1.918279 -0.079246 2.326379
H -5.328111 0.716947 2.130616 C -0.667984 0.634174 2.640427
H -4.086869 -0.485862 2.480512 C 1.514889 0.436043 3.538834
H -3.814053 1.218008 2.870773 H 2.946552 -0.387698 2.182500
H -4.143541 0.353338 -3.489197 C 0.178261 0.799309 3.712342
H -2.386085 0.190728 -3.423116 H -1.721340 0.877744 2.723204
H -3.417547 -1.149302 -2.909901 H 2.230949 0.545256 4.347708
H -4.432990 -2.028290 -1.143419 H -0.200769 1.185139 4.651356
H -4.564681 -1.884704 0.610448 N -0.284091 0.144147 1.439265
H -5.791144 -1.146043 -0.429549 Rh -1.829147 0.044221 -0.055934
H -1.361490 3.377279 -1.416597
H -1.144990 2.046213 -2.564596 b14
H -2.553814 3.105691 -2.693599 E = -1493.49580645
H -3.043841 3.917764 0.875183 G = -1493.03171745
H -2.521259 2.864531 2.184935 C 3.765149 -0.089588 -1.107700
H -1.393045 3.290893 0.894054 C 3.466792 -0.039759 1.204241
C -1.113893 -3.140011 0.466061 C 3.865094 0.745994 0.076254
O -1.852855 -2.143067 0.241783 C 3.314764 -1.390256 -0.703038
O 0.160847 -3.161110 0.515400 C 3.116995 -1.362114 0.721109
C -1.784411 -4.462586 0.707088 C 4.369778 2.143743 0.082067
H -1.379562 -5.211791 0.023803 C 3.051875 -2.546588 -1.597634
H -2.864582 -4.391632 0.584270 C 4.101187 0.341677 -2.486122
H -1.554404 -4.805711 1.718795 C 2.668001 -2.491343 1.570718
C 2.925352 -1.230987 -0.056749 C 3.472125 0.364130 2.634701
N 2.430186 1.606237 -0.939115 H 5.446601 2.157013 -0.120390
C 3.542546 1.229818 -0.277286 H 3.890229 2.755383 -0.687728
S35
H 4.219341 2.635747 1.045493 TSb11

H 3.933570 -3.192378 -1.667707 E = -1493.47030365
H 2.222499 -3.156945 -1.230666 G = -1493.00577165
H 2.798422 -2.221060 -2.608996 C -3.030021 -1.710552 0.561278
H 3.575035 -0.248718 -3.239156 C -3.805199 0.495393 0.571740
H 3.861773 1.395205 -2.649823 C -3.343357 -0.596038 1.410371
H 5.176258 0.221542 -2.667789 C -3.275837 -1.312924 -0.795011
H 2.031024 -2.152211 2.391872 C -3.772957 0.052228 -0.789766
H 2.118758 -3.239430 0.995363 C -3.244709 -0.554252 2.889673
H 3.534103 -2.994279 2.018444 C -3.085341 -2.164025 -1.995079
H 4.321987 -0.093613 3.153178 C -2.477566 -3.026892 0.981624
H 3.563080 1.444864 2.760903 C -4.220891 0.801333 -1.992000
H 2.564570 0.040917 3.152569 C -4.301016 1.800128 1.085110
C -3.003777 0.762134 -0.897424 H -4.196636 -0.857980 3.342759
N -2.228588 -1.672564 0.591404 H -2.472875 -1.227739 3.268712
C -3.385580 -1.032970 0.853080 H -3.021650 0.452004 3.252356
C -2.460239 -2.910156 2.642178 H -4.012427 -2.699825 -2.234073
C -4.911740 1.803046 -1.986801 H -2.816135 -1.574892 -2.874915
C -3.538435 1.678476 -1.806161 H -2.308628 -2.915976 -1.834515
C -5.257544 0.091105 -0.333901 H -1.487165 -3.197396 0.544456
C -3.649305 -2.244229 2.920715 H -2.373738 -3.091738 2.066426
C -5.774811 1.001939 -1.246249 H -3.129941 -3.845600 0.662285
C -4.116404 -1.296524 2.020927 H -4.326690 1.870820 -1.797056
C -1.792735 -2.579360 1.467473 H -3.526006 0.682292 -2.828285
C -3.876248 -0.050519 -0.139553 H -5.198371 0.435964 -2.326997
H -2.061322 -3.662542 3.314895 H -5.263719 1.667255 1.590910
H -5.303298 2.518433 -2.703510 H -3.610827 2.240267 1.810800
H -2.855296 2.303811 -2.376471 H -4.456127 2.527766 0.285696
H -5.935817 -0.549632 0.223917 C 2.966838 1.113378 0.402226
H -4.204427 -2.456798 3.829869 N 2.287891 -1.499135 -0.447217
H -6.849186 1.079074 -1.382606 C 3.592088 -1.129835 -0.468062
H -5.030567 -0.747034 2.225334 C 2.696059 -3.398203 -1.811492
H -0.859515 -3.079879 1.201940 C 4.714526 2.574695 1.275252
C -1.526207 0.689761 -0.726331 C 3.389801 2.340469 0.947704
C -0.867491 -0.312010 -1.464731 C 5.293218 0.365209 0.536696
O 0.353285 -0.663220 -1.379998 C 4.051787 -3.061255 -1.849115
O -1.636340 -0.957068 -2.345287 C 5.676479 1.581601 1.074270
C -1.085827 -2.128839 -2.946219 C 4.492570 -1.925899 -1.193353
H -0.822262 -2.861807 -2.177744 C 1.840681 -2.577953 -1.103557
H -1.873818 -2.522588 -3.584939 C 3.956938 0.113154 0.191473
H -0.200518 -1.891653 -3.541448 H 2.312879 -4.274931 -2.320795
C -0.886816 1.558444 0.185351 H 4.998222 3.525892 1.716094
C -1.680484 2.532331 0.871641 H 2.642805 3.102760 1.150392
C 0.994935 2.458676 1.300434 H 6.037299 -0.415289 0.404805
C -1.129192 3.442863 1.727259 H 4.753784 -3.672244 -2.407888
H -2.745932 2.538190 0.675597 H 6.711665 1.753635 1.350373
C 0.262770 3.419467 1.941350 H 5.531016 -1.622171 -1.260912
H 2.068170 2.397320 1.441680 H 0.770680 -2.744145 -1.021529
H -1.755538 4.175582 2.226277 C 1.562847 0.836145 0.126558
H 0.756168 4.129464 2.594875 C 1.150339 -0.533776 0.491914
N 0.477373 1.518482 0.455489 O -0.007187 -1.027379 0.158339
Rh 1.819979 0.088038 -0.195667 O 1.581292 -0.817708 1.781045
C 1.183183 -2.080040 2.291021
S36
H 1.526863 -2.902807 1.649560 C 1.870614 -2.560162 -1.148935

H 1.650985 -2.170987 3.270374 C 3.944741 0.135579 0.221258
H 0.094428 -2.145665 2.391638 H 2.401417 -4.295758 -2.271804
C 0.696907 1.796785 -0.420312 H 4.929399 3.586017 1.688598
C 1.247869 2.964232 -1.050814 H 2.609396 3.163826 1.025417
C -1.441120 2.744772 -0.817256 H 6.006605 -0.401843 0.565853
C 0.468308 3.990713 -1.494179 H 4.859409 -3.751752 -2.167581
H 2.321082 2.995836 -1.194811 H 6.649250 1.795112 1.467182
C -0.931979 3.901557 -1.335923 H 5.581414 -1.680407 -1.026861
H -2.513318 2.607501 -0.728155 H 0.796170 -2.701054 -1.148996
H 0.918512 4.850004 -1.981461 C 1.569427 0.851353 0.014554
H -1.598929 4.697117 -1.646606 C 1.174738 -0.550652 0.320488
N -0.696416 1.679407 -0.393341 O 0.012816 -1.024777 -0.074230
Rh -1.777619 -0.021152 0.038739 O 1.490866 -0.801592 1.669111
C 1.079151 -2.063733 2.160765
b15 H 1.476650 -2.891822 1.556663
E = -1493.47050943 H 1.478481 -2.142117 3.171628
G = -1493.00575543 H -0.013652 -2.147927 2.189117
C -2.978494 -1.749782 0.541692 C 0.677608 1.821505 -0.478130
C -3.758922 0.450343 0.685924 C 1.196973 3.008251 -1.094754
C -3.244554 -0.670527 1.451353 C -1.479606 2.756563 -0.778485
C -3.297269 -1.297396 -0.781042 C 0.393480 4.039245 -1.485557
C -3.801520 0.062916 -0.691173 H 2.264314 3.052001 -1.276041
C -3.059440 -0.689317 2.922659 C -0.998957 3.932073 -1.284175
C -3.162372 -2.095240 -2.024583 H -2.546807 2.604138 -0.659216
C -2.413760 -3.084958 0.876369 H 0.819439 4.914590 -1.966173
C -4.323658 0.853353 -1.835331 H -1.683451 4.727670 -1.553994
C -4.226707 1.732819 1.275993 N -0.710534 1.691041 -0.405622
H -3.983006 -1.013157 3.418455 Rh -1.760558 -0.034970 0.021259
H -2.266609 -1.377205 3.225506
H -2.813549 0.301124 3.312798 TSb12
H -4.095304 -2.631483 -2.238328 E = -1722.56258752
H -2.943505 -1.466904 -2.891189 G = -1722.04318152
H -2.370389 -2.843337 -1.935603 C 3.430872 1.021652 1.031213
H -1.457032 -3.248975 0.367844 C 3.493897 0.390335 -1.214221
H -2.240198 -3.192354 1.948977 C 3.848693 -0.027919 0.115688
H -3.095634 -3.884828 0.570577 C 2.791263 2.053173 0.278399
H -4.427690 1.913551 -1.593649 C 2.789892 1.646077 -1.116960
H -3.679041 0.772221 -2.715289 C 4.572616 -1.260836 0.520175
H -5.316093 0.490002 -2.125827 C 2.168539 3.299311 0.792063
H -5.163941 1.580880 1.822843 C 3.612295 0.968299 2.501213
H -3.500809 2.144409 1.983110 C 2.240169 2.436802 -2.245387
H -4.419591 2.492188 0.515224 C 3.805192 -0.303811 -2.489495
C 2.948948 1.148444 0.341315 H 5.598337 -1.030397 0.828643
N 2.285674 -1.463110 -0.486909 H 4.072927 -1.743526 1.366035
C 3.602323 -1.117932 -0.413493 H 4.634142 -1.987148 -0.293878
C 2.763563 -3.413732 -1.756957 H 2.722608 4.178934 0.447292
C 4.662865 2.624581 1.259200 H 1.138260 3.390674 0.432151
C 3.356710 2.391599 0.870648 H 2.143730 3.325367 1.883042
C 5.264712 0.389236 0.628621 H 2.975485 1.688192 3.019037
C 4.127152 -3.108137 -1.690533 H 3.376893 -0.027495 2.885255
C 5.629377 1.619589 1.141239 H 4.653778 1.191778 2.758518
C 4.535219 -1.962170 -1.036797 H 1.967197 1.798639 -3.088620
S37
H 1.347806 2.987700 -1.938835 b16

H 2.976557 3.166416 -2.602089 E = -1606.88960407
H 4.571980 0.261601 -3.030780 G = -1606.41444307
H 4.194769 -1.311379 -2.334154 C -3.554214 -0.190630 -0.576170
H 2.932052 -0.373427 -3.144419 C -2.989443 1.653917 0.730532
C 0.491045 -1.824717 2.294210 C -3.555954 0.342348 0.776676
O 1.349938 -1.021602 1.846483 C -3.009091 0.817201 -1.447116
O -0.771955 -1.624180 2.327366 C -2.628314 1.952178 -0.644314
C 0.961027 -3.146071 2.823086 C -4.116026 -0.314711 1.986566
H 1.089680 -3.825584 1.973398 C -2.851863 0.687643 -2.916564
H 0.237786 -3.588506 3.507069 C -4.078854 -1.503059 -1.032536
H 1.933848 -3.043723 3.306106 C -2.007083 3.207223 -1.139945
C -2.946791 -1.079568 -0.238859 C -2.775156 2.549610 1.893363
N -2.369981 1.665633 -0.360400 H -5.137156 0.037814 2.171486
C -3.685884 1.270739 -0.255270 H -4.170059 -1.400467 1.880749
C -2.984658 3.910940 -0.870866 H -3.527375 -0.093705 2.880644
C -4.570121 -2.810273 0.338022 H -3.757723 1.047572 -3.418364
C -3.301260 -2.438241 -0.046954 H -2.011597 1.281423 -3.284057
C -5.261410 -0.515762 0.390756 H -2.687919 -0.352869 -3.204868
C -4.338483 3.554793 -0.765499 H -3.315849 -2.034735 -1.610135
C -5.568296 -1.846020 0.556847 H -4.395112 -2.132661 -0.197251
C -4.670092 2.252290 -0.471508 H -4.954277 -1.360222 -1.675608
C -2.032241 2.950047 -0.662343 H -1.403646 3.684790 -0.363716
C -3.970075 -0.108912 -0.007785 H -1.356048 3.011797 -1.995771
H -2.678112 4.921846 -1.110682 H -2.768821 3.928725 -1.456624
H -4.788167 -3.860718 0.508685 H -3.641320 3.206938 2.031268
H -2.533620 -3.199054 -0.144830 H -2.635555 1.984910 2.817804
H -6.016759 0.233997 0.605578 H -1.898187 3.185561 1.753785
H -5.116824 4.292120 -0.931075 C 2.860024 -1.047105 0.189881
H -6.559819 -2.144212 0.880538 N 2.285129 1.640179 0.722906
H -5.709346 1.950209 -0.432243 C 3.567149 1.311324 0.306997
H -0.967380 3.127053 -0.719073 C 2.857757 3.952855 0.919574
C -1.614409 -0.645492 -0.553593 C 4.340887 -2.681560 -0.841856
C -1.263462 0.688189 -0.092753 C 3.140516 -2.365326 -0.249685
O -0.116337 1.230482 -0.290047 C 5.078897 -0.403558 -0.640512
O -1.509573 0.588727 1.644154 C 4.177084 3.655225 0.536117
C -0.863270 1.626636 2.334015 C 5.329190 -1.698494 -1.026186
H -1.207488 2.606293 1.971129 C 4.508735 2.356364 0.238505
H -1.113845 1.553992 3.397490 C 1.945239 2.943789 1.002426
H 0.232784 1.586963 2.222854 C 3.849371 -0.044418 -0.041062
H -1.082995 -0.590255 1.991334 H 2.550391 4.963911 1.158490
C -0.658445 -1.511082 -1.177408 H 4.516973 -3.695871 -1.187297
C -1.115666 -2.521501 -2.069603 H 2.375527 -3.128415 -0.156776
C 1.512298 -2.376132 -1.473018 H 5.831250 0.353596 -0.831011
C -0.267456 -3.460699 -2.602927 H 4.925384 4.438007 0.475614
H -2.165837 -2.520402 -2.338590 H 6.273557 -1.952779 -1.495822
C 1.091585 -3.422015 -2.261253 H 5.522998 2.114292 -0.050429
H 2.557431 -2.277884 -1.194278 H 0.914949 3.067655 1.302501
H -0.648116 -4.213354 -3.286867 C 1.605442 -0.678904 0.764573
H 1.800133 -4.163096 -2.611782 C 1.251800 0.659797 0.902808
N 0.699352 -1.421534 -0.966012 O 0.103908 1.112090 1.194692
Rh 1.718306 0.220464 0.002653 C 0.629982 -1.700801 1.177385
C 1.071753 -2.808499 1.916283
S38
C -1.523296 -2.568562 1.196070

C 0.191241 -3.814187 2.278293 c1
H 2.117610 -2.858670 2.200863 E = -765.735531369
C -1.137979 -3.706040 1.884957 G = -765.471403369
H -2.550197 -2.438647 0.871728 C -1.584935 1.031523 -0.742388
H 0.537306 -4.668231 2.852052 C -1.651529 -1.187794 0.039291
H -1.867633 -4.475822 2.109082 C -1.623521 -0.372011 -1.147653
N -0.684761 -1.572964 0.868583 C -1.579378 1.074760 0.686790
Rh -1.536720 0.259594 -0.012398 C -1.616581 -0.300247 1.174875
C -0.115726 -0.997767 -2.224393 C -1.638078 -0.859736 -2.539595
O -0.019167 0.066689 -1.473318 C -1.558241 2.283343 1.540313
O -1.006089 -1.847774 -2.140227 C -1.569467 2.188350 -1.664894
C 0.965875 -1.094408 -3.276139 C -1.628797 -0.704749 2.593039
H 1.169666 -2.139877 -3.511713 C -1.745420 -2.666242 0.087655
H 1.885375 -0.589237 -2.972074 H -2.679607 -0.927443 -2.882623
H 0.610428 -0.613737 -4.193422 H -1.124264 -0.182770 -3.225404
H -1.207185 -1.858213 -2.634115
p4 H -2.578916 2.516688 1.866820
E = -877.800355764 H -0.960775 2.139400 2.443379
G = -877.587394764 H -1.180768 3.157463 1.007813
C 0.006460 1.090834 -0.060319 H -1.135200 3.076749 -1.203701
N -1.607835 -1.179409 0.046150 H -1.026224 1.972220 -2.587609
C -2.229933 0.057481 0.014197 H -2.598502 2.440271 -1.949877
C -3.697916 -2.333219 0.098639 H -1.220285 -1.705647 2.743708
C 0.178779 3.523559 -0.210145 H -1.096937 -0.000137 3.235433
C 0.772970 2.288964 -0.169706 H -2.669424 -0.728835 2.944854
C -1.999645 2.520991 -0.071556 H -2.799291 -2.964836 0.119463
C -4.372272 -1.097365 0.067948 H -1.303349 -3.135255 -0.793241
C -1.224996 3.650924 -0.148778 H -1.265777 -3.079165 0.977207
C -3.642468 0.063598 0.027722 Rh 0.145818 -0.006771 -0.004237
C -2.334518 -2.338849 0.088836 C 3.533489 3.269168 0.011735
C -1.421843 1.228345 -0.034155 H 3.863038 3.439441 1.040188
H -4.234841 -3.274113 0.130081 H 3.154509 4.209784 -0.396299
H 0.797083 4.413035 -0.298061 H 4.390853 2.944595 -0.582826
H 1.852908 2.210053 -0.235804 C 2.504459 2.265542 -0.009685
H -3.078988 2.629579 -0.040753 N 1.669169 1.456709 -0.020360
H -5.456928 -1.059205 0.075304 C 3.346765 -3.462023 -0.000560
H -1.689598 4.631568 -0.176504 H 3.452363 -3.879029 1.004293
H -4.153954 1.017621 0.001163 H 4.316525 -3.077394 -0.325416
H -1.707174 -3.221725 0.114223 H 3.036453 -4.260263 -0.679543
C 0.616906 -0.182233 -0.008136 C 2.369748 -2.407712 0.002407
C -0.129612 -1.381049 0.054172 N 1.576523 -1.557561 0.003241
O 0.265174 -2.537858 0.140152
C 2.090339 -0.345453 0.003143 MeCN
C 2.868932 0.228778 1.016983 E = -132.742181748
C 3.952511 -1.253096 -0.974638 G = -132.719579748
C 4.244592 0.039505 1.008153 C 0.000000 0.000000 -1.174739
H 2.387984 0.807486 1.801758 H 0.000000 1.023230 -1.557926
C 4.806003 -0.722001 -0.010814 H -0.886144 -0.511615 -1.557926
H 4.356491 -1.852662 -1.790790 H 0.886144 -0.511615 -1.557926
H 4.865713 0.472416 1.788213 C 0.000000 0.000000 0.274241
H 5.875812 -0.902148 -0.059581 N 0.000000 0.000000 1.439538
N 2.630461 -1.078781 -0.986114 c2
S39
E = -1458.89577343 C 3.835520 -0.216358 0.369961

G = -1458.38795843 C 4.467406 -1.442816 0.566971
C -1.740381 -0.137915 -1.889052 H 4.775854 -3.432081 -0.195467
N -0.112024 -1.710499 -0.145774 H 3.240813 -3.123120 -2.122730
C -1.176539 -2.285861 -0.760584 H 2.064349 -0.965326 -2.438547
C 0.763917 -3.874114 0.373413 H 4.049370 0.619609 1.034523
C -4.035103 0.496891 -2.308909 H 5.153186 -1.569552 1.399159
C -2.675044 0.777465 -2.386028 C 2.362765 1.272574 -1.019714
C -3.542637 -1.626594 -1.247962 C 3.195032 2.329899 -1.401644
C -1.283468 -0.106744 2.273394 C 2.649197 3.519988 -1.861440
C -1.267708 2.079245 1.420971 H 4.269984 2.182040 -1.370962
C -0.324914 -4.475876 -0.251071 C 0.491504 2.564448 -1.518428
C -4.463771 -0.709263 -1.746965 C 1.262594 3.628071 -1.952760
C -2.087656 0.898585 1.646270 H 3.291453 4.338722 -2.170498
C 0.048931 0.442996 2.442104 H -0.594877 2.616016 -1.538472
C -1.301538 -3.672738 -0.829008 H 0.785330 4.519355 -2.345519
C 0.038960 1.803944 1.935407 N 1.013283 1.415668 -1.031292
C 0.835845 -2.488351 0.402375
C -3.522636 0.794974 1.308278 TSc1
C 1.187681 -0.217981 3.118948 E = -1458.84818613
C -1.731380 -1.452250 2.711154 G = -1458.34717613
C 1.193755 2.731547 1.953483 C -0.354920 -1.027036 -1.492855
C -1.765232 3.369310 0.881633 N 0.821495 -0.920105 0.916140
C -2.172931 -1.351822 -1.307386 C 1.198135 -1.986637 0.156535
H 1.553988 -4.461712 0.828144 C 2.526318 -1.425517 2.515070
H -4.761181 1.194953 -2.712996 C -0.942423 -2.243792 -3.524848
H -2.334009 1.680428 -2.885839 C -1.067072 -1.130406 -2.699971
H -3.890374 -2.553712 -0.798490 C 0.584541 -3.242020 -1.934376
H -0.409034 -5.557013 -0.294332 C -2.383339 -1.041291 1.541301
H -5.524600 -0.936389 -1.701229 C -3.089850 0.702412 0.169386
H -2.150513 -4.109209 -1.345543 C 2.884564 -2.553369 1.779928
H 1.671130 -1.969596 0.869566 C -0.121897 -3.301881 -3.133193
H -4.107556 1.355295 2.047960 C -3.066803 -0.719529 0.295068
H -3.879191 -0.235806 1.315472 C -2.074872 0.203589 2.224267
H -3.747127 1.229956 0.329785 C 2.223066 -2.827696 0.591169
H 1.253708 0.135397 4.155365 C -2.476227 1.264940 1.366793
H 2.142516 0.013020 2.637757 C 1.482842 -0.639249 2.050364
H 1.070091 -1.302675 3.156334 C -3.670905 -1.706069 -0.630960
H -0.934712 -2.195869 2.625430 C -1.495489 0.329330 3.585205
H -2.588912 -1.806636 2.134259 C -2.162663 -2.405740 2.074433
H -2.035796 -1.422961 3.763118 C -2.295723 2.712705 1.624437
H 1.137786 3.473316 1.153182 C -3.776300 1.473800 -0.899059
H 2.144919 2.199474 1.868149 C 0.481210 -2.116975 -1.112634
H 1.212439 3.277128 2.904192 H 3.037589 -1.159098 3.433302
H -2.296547 3.918291 1.667829 H -1.486409 -2.294700 -4.462949
H -2.474945 3.224581 0.061779 H -1.723380 -0.318878 -3.014447
H -0.954760 4.012500 0.532693 H 1.200136 -4.088021 -1.641332
H -0.683266 -0.005992 -2.117202 H 3.683863 -3.202855 2.123128
Rh -0.403280 0.390228 0.365078 H -0.036755 -4.182526 -3.762018
C 4.253314 -2.489617 -0.329447 H 2.511911 -3.682877 -0.010497
C 3.391645 -2.316657 -1.411130 H 1.150802 0.243702 2.590952
C 2.729022 -1.106422 -1.588756 H -4.672040 -1.972066 -0.270903
C 2.948722 -0.045034 -0.700068 H -3.092042 -2.631342 -0.687675
S40
H -3.782569 -1.309328 -1.641457 C 2.862231 1.141060 0.297405

H -2.298156 0.356253 4.330939 H 0.971399 2.129762 0.580001
H -0.919059 1.249920 3.706887 C 2.740009 -1.161250 -0.308617
H -0.855378 -0.517875 3.842425 C 3.509246 -0.062517 -0.009898
H -1.289015 -2.454761 2.728657 H 3.447219 2.021752 0.541794
H -2.041298 -3.141503 1.276068 H 3.142156 -2.131459 -0.572440
H -3.030669 -2.713897 2.669954 H 4.588741 -0.142847 -0.019894
H -2.137566 3.273648 0.699064 N 1.391112 -1.055561 -0.293586
H -1.458850 2.909885 2.298119 H 0.842861 -1.868411 -0.553651
H -3.195803 3.124414 2.097084
H -4.841577 1.572965 -0.660721 c4
H -3.717229 0.977378 -1.872024 E = -979.250974364
H -3.378181 2.486190 -0.999222 G = -978.916728364
H 0.202815 0.277839 -1.382293 C -1.101879 1.331691 0.045502
Rh -1.026587 -0.015012 0.302969 N -1.219653 -1.326728 0.063593
C 5.068110 0.082701 0.167110 C -2.441137 -0.725045 0.012367
C 4.224802 -0.379653 -0.842247 C -2.247423 -3.487102 0.116036
C 3.056533 0.307527 -1.144997 C -2.180004 3.515621 0.104641
C 2.719585 1.473110 -0.439311 C -1.029341 2.725954 0.097983
C 3.579339 1.935173 0.571202 C -3.541242 1.529337 0.003677
C 4.741072 1.238651 0.875537 C 2.411376 -0.741280 0.842636
H 5.987121 -0.449744 0.393232 C 2.157881 1.177088 -0.490187
H 4.491064 -1.265364 -1.411660 C -3.503049 -2.888804 0.045117
H 2.425333 -0.032604 -1.963328 C -3.435538 2.916504 0.047932
H 3.326704 2.830845 1.133360 C 2.328116 0.728347 0.849326
H 5.397820 1.602141 1.659555 C 2.256474 -1.186974 -0.481357
C 1.534092 2.242100 -0.812174 C -3.598385 -1.504850 -0.004081
C 1.507262 3.643116 -0.747471 C 2.010193 -0.013321 -1.308917
C 0.423577 4.353971 -1.237138 C -1.132234 -2.664193 0.121440
H 2.379585 4.164315 -0.367510 C 2.497892 1.574762 2.055646
C -0.605270 2.287151 -1.807870 C 2.301368 -2.583499 -0.987634
C -0.652848 3.665147 -1.804352 C 2.615940 -1.570318 2.056245
H 0.429151 5.439274 -1.211258 C 1.808655 -0.026443 -2.776502
H -1.407949 1.678411 -2.215641 C 2.215213 2.570996 -1.000390
H -1.497321 4.185447 -2.242816 C -2.391768 0.735890 0.007622
N 0.441801 1.592814 -1.308231 H -2.130158 -4.563273 0.164688
H -2.095444 4.597603 0.151305
c3 H -0.061279 3.219221 0.144434
E = -479.683309206 H -4.528200 1.073898 -0.026609
G = -479.533597206 H -4.401989 -3.497041 0.033503
C -3.536612 -0.031489 -0.010361 H -4.332694 3.527147 0.044601
C -2.816583 -1.183490 0.304276 H -4.570118 -1.025026 -0.050153
C -1.430444 -1.152669 0.314986 H -0.125379 -3.070595 0.174231
C -0.746829 0.038841 0.016411 H 3.562325 1.682181 2.297365
C -1.481691 1.197324 -0.284593 H 2.013043 1.135314 2.931209
C -2.868012 1.156021 -0.303266 H 2.087946 2.576236 1.910763
H -4.621476 -0.058700 -0.020729 H 3.251234 -2.774034 -1.499720
H -3.337940 -2.101301 0.554999 H 1.507449 -2.783153 -1.714027
H -0.885866 -2.044738 0.618969 H 2.221421 -3.317478 -0.182104
H -0.964842 2.117236 -0.543952 H 2.346094 -2.615675 1.890489
H -3.429319 2.049938 -0.553387 H 2.029843 -1.200392 2.902341
C 0.707571 0.082925 0.012119 H 3.667397 -1.547360 2.365795
C 1.479328 1.211526 0.308770 H 1.251957 0.849165 -3.116878
S41
H 1.279640 -0.922870 -3.108312 H 2.790752 1.668031 1.856305

H 2.780965 -0.016206 -3.285886 H 3.767382 1.744704 0.383814
H 3.192141 2.758011 -1.460312 C -0.036511 1.582962 -0.933786
H 2.092139 3.305410 -0.201806 C 0.834889 2.616866 -0.297389
H 1.454722 2.764794 -1.761204 N 0.378261 1.226073 -2.175814
Rh 0.445286 0.014334 0.106856 N 0.723917 0.904016 -3.204677
O 0.596068 3.130773 0.771619
c5 O 1.893485 2.918571 -1.075244
E = -1602.96391051 C 2.705797 4.009598 -0.597007
G = -1602.49603251 H 3.621613 3.973891 -1.184378
C -0.609293 -0.111170 1.577830 H 2.184708 4.953769 -0.764875
N -1.023516 -1.411400 -0.673074 H 2.914940 3.900294 0.467836
C -2.088203 -1.439305 0.175753 C -1.531366 1.692249 -0.863681
C -2.287544 -2.559701 -2.347820 C -2.179573 2.304960 0.210603
C -1.385540 0.860591 3.658691 C -3.508815 1.192816 -1.901378
C -0.392196 0.697323 2.691952 C -3.569318 2.333020 0.193184
C -2.855787 -0.583065 2.414399 H -1.616567 2.732627 1.030321
C 1.843680 -2.248027 0.638735 C -4.254704 1.763945 -0.874698
C 2.827608 -0.153583 0.702913 H -3.998136 0.743594 -2.764145
C -3.378952 -2.622654 -1.482583 H -4.106390 2.794925 1.016582
C -2.612292 0.209173 3.527652 H -5.338709 1.769170 -0.918969
C 2.263769 -1.183198 1.516376 Rh 0.746039 -0.503551 0.104585
C 2.310683 -1.930209 -0.709867 N -2.174368 1.150459 -1.907478
C -3.280003 -2.054932 -0.222813
C 2.897306 -0.653024 -0.671681 TSc2
C -1.131698 -1.941961 -1.900474 E = -1602.94704168
C 2.188366 -1.197916 2.999135 G = -1602.47999068
C 2.211592 -2.834927 -1.885268 C -0.851618 -0.337493 1.466305
C 1.224589 -3.530426 1.062277 N -0.885245 -1.385256 -0.949774
C 3.530873 0.060909 -1.809724 C -2.069319 -1.504540 -0.289863
C 3.461708 1.095532 1.206613 C -1.802645 -2.456888 -2.878646
C -1.867743 -0.739422 1.431869 C -1.930711 0.307600 3.536092
H -2.327744 -2.974694 -3.348411 C -0.804686 0.285426 2.711679
H -1.199379 1.498661 4.518739 C -3.192453 -0.896051 1.878181
H 0.548996 1.230881 2.809386 C 1.971357 -2.318898 0.142028
H -3.823944 -1.065742 2.301130 C 2.457142 -0.466623 1.456323
H -4.301596 -3.102688 -1.794675 C -3.024282 -2.592998 -2.219066
H -3.378501 0.329571 4.286954 C -3.124754 -0.282751 3.120570
H -4.126133 -2.072197 0.456288 C 1.884518 -1.791045 1.470943
H -0.252707 -1.857808 -2.534742 C 2.629030 -1.351500 -0.701675
H 3.030030 -1.774574 3.400565 C -3.155563 -2.116981 -0.925150
H 1.267272 -1.659065 3.363096 C 2.926115 -0.217503 0.114829
H 2.250557 -0.193629 3.422906 C -0.760559 -1.845315 -2.203580
H 3.085169 -3.495025 -1.935834 C 1.367974 -2.509270 2.665603
H 2.172976 -2.283689 -2.829534 C 3.006391 -1.517764 -2.130463
H 1.331588 -3.481724 -1.831734 C 1.494170 -3.661266 -0.283164
H 0.615357 -3.968320 0.267253 C 3.725202 0.964926 -0.299896
H 0.586849 -3.394309 1.939310 C 2.725208 0.403615 2.632835
H 1.995636 -4.265035 1.323595 C -2.064074 -0.930787 1.045424
H 3.363915 1.139835 -1.757579 H -1.657705 -2.814855 -3.891442
H 3.160102 -0.294142 -2.774993 H -1.877683 0.798693 4.504634
H 4.615326 -0.100409 -1.803108 H 0.100386 0.795458 3.035472
H 4.360475 0.865567 1.790017 H -4.129546 -1.341093 1.550568
S42
H -3.865406 -3.068830 -2.713700 C -3.417873 -1.258633 -2.807304

H -3.999328 -0.258408 3.762823 C -3.290902 -0.682856 2.989276
H -4.099582 -2.209412 -0.398107 C 1.147836 -2.422739 1.018734
H 0.216402 -1.710151 -2.664817 C 1.937795 -1.851362 -1.091394
H 2.166025 -3.094574 3.136222 C -3.497244 -1.246851 -1.423553
H 0.561445 -3.200567 2.408013 C 2.667357 -1.081253 -0.136901
H 0.978648 -1.816468 3.415236 C -1.114066 -0.661083 -2.626433
H 4.091696 -1.614982 -2.247554 C 0.432361 -3.115286 2.121674
H 2.706151 -0.659297 -2.744497 C 2.206746 -1.917605 -2.553248
H 2.557672 -2.413099 -2.568738 C 0.070662 -3.673325 -0.975154
H 1.205539 -3.680993 -1.337962 C 3.877717 -0.267244 -0.418021
H 0.632425 -3.988712 0.304342 C 2.692414 -0.887033 2.461968
H 2.284117 -4.408773 -0.149888 C -2.311215 -0.794501 0.781069
H 3.534574 1.823501 0.349583 H -2.109774 -0.924815 -4.506176
H 3.541299 1.259403 -1.337221 H -1.977133 -0.028016 4.565786
H 4.793190 0.731247 -0.215937 H -0.005564 0.212546 3.089877
H 3.790777 0.384152 2.889892 H -4.378954 -1.249535 1.229408
H 2.176396 0.066789 3.514901 H -4.293794 -1.499178 -3.401566
H 2.449013 1.444503 2.438426 H -4.149236 -0.796030 3.643850
C 0.117389 1.412468 -0.563540 H -4.433620 -1.470783 -0.922806
C 1.010801 2.542304 -0.146705 H -0.144959 -0.404188 -3.045844
N 0.376339 1.289253 -2.279927 H 0.968020 -4.029118 2.402412
N 0.841879 0.897784 -3.221051 H -0.582792 -3.403840 1.834965
O 1.095002 2.853292 1.025026 H 0.355780 -2.490623 3.013836
O 1.648254 3.150865 -1.151565 H 3.015300 -2.627185 -2.766246
C 2.468910 4.271776 -0.761860 H 2.513618 -0.948561 -2.957588
H 2.952840 4.608144 -1.675595 H 1.332887 -2.261192 -3.114026
H 1.844855 5.060634 -0.339775 H -0.272659 -3.352748 -1.963819
H 3.209385 3.965973 -0.020045 H -0.811706 -3.830939 -0.348795
C -1.336154 1.778442 -0.558332 H 0.557789 -4.646382 -1.103208
C -1.902941 2.451067 0.528599 H 4.060558 0.471404 0.366104
C -3.366162 1.580327 -1.604833 H 3.817004 0.247788 -1.380274
C -3.277087 2.652069 0.525722 H 4.756510 -0.921767 -0.452668
H -1.284815 2.778027 1.357128 H 3.603354 -1.441079 2.718536
C -4.031229 2.202631 -0.554022 H 1.987435 -1.031539 3.284125
H -3.906396 1.238334 -2.485699 H 2.947500 0.174471 2.417504
H -3.751087 3.158693 1.361245 C 0.580525 1.458913 -0.031503
H -5.105769 2.346306 -0.592460 C 1.924417 2.059728 0.156521
Rh 0.697755 -0.482056 0.128416 O 2.472086 2.167934 1.238333
N -2.047308 1.362467 -1.614604 O 2.443319 2.491732 -1.005974
C 3.701099 3.184693 -0.892664
c6 H 4.439264 2.568751 -0.375620
E = -1493.46312228 H 4.015572 3.391610 -1.913146
G = -1493.00031128 H 3.568125 4.115588 -0.336543
C -1.064870 -0.407833 1.319333 C -0.490304 2.441749 -0.101543
N -1.189342 -0.668190 -1.288731 C -0.235800 3.807480 0.148778
C -2.367876 -0.933143 -0.662110 C -1.280570 4.720077 0.094842
C -2.208014 -0.948194 -3.427012 H 0.764249 4.145986 0.404440
C -2.067225 -0.258184 3.507453 C -2.716745 2.889063 -0.464508
C -0.954130 -0.123741 2.674700 C -2.550706 4.258374 -0.222661
C -3.416222 -0.941103 1.631165 H -1.102898 5.771824 0.296753
C 1.004415 -2.689345 -0.365172 H -3.701003 2.492931 -0.715714
C 2.137121 -1.377874 1.172740 H -3.398842 4.932965 -0.280042
S43
Rh 0.476288 -0.477053 -0.021897 C -0.388311 1.215348 -0.423966

N -1.735865 2.001957 -0.401475 C 0.141148 2.600072 -0.300943
O 1.028536 2.974154 0.447493
O -0.442717 3.399340 -1.214219
C 0.098253 4.728373 -1.288043
TSc3 H 1.161152 4.695400 -1.538470
E = -1493.45484061 H -0.464183 5.230771 -2.071496
G = -1492.99318761 H -0.022604 5.240187 -0.331440
C -0.303694 0.128136 1.542117 C -1.831356 1.122691 -0.733678
N -0.741625 -1.633559 -0.440494 C -2.772318 1.798884 0.057539
C -1.619321 -1.717262 0.591910 C -4.120842 1.664299 -0.238967
C -2.003732 -3.228187 -1.690706 H -2.441375 2.394453 0.905515
C -0.738434 0.974476 3.762136 C -3.478236 0.301733 -2.096705
C -0.033108 1.039361 2.558251 C -4.486047 0.900766 -1.343535
C -2.022563 -0.884305 2.926589 H -4.872272 2.156446 0.371435
C 2.485127 -1.830191 -0.405643 H -3.726093 -0.287453 -2.978706
C 2.878363 0.212016 0.627974 H -5.527528 0.776301 -1.622543
C -2.913000 -3.334409 -0.639967 Rh 0.868017 -0.266443 -0.179163
C -1.728776 0.012642 3.947310 N -2.179383 0.380606 -1.800666
C 2.629625 -1.199610 0.859119
C 2.593377 -0.824672 -1.433675 c7
C -2.725334 -2.567992 0.500025 E = -1493.50880295
C 2.864061 0.440686 -0.786420 G = -1493.04328095
C -0.940707 -2.350795 -1.553637 C -0.099846 0.173300 1.789761
C 2.592294 -1.857987 2.192431 N -1.007659 -1.472650 -0.503497
C 2.574195 -1.064584 -2.901135 C -1.311083 -1.838916 0.756097
C 2.235583 -3.276816 -0.635821 C -2.791001 -2.805443 -1.340557
C 3.203873 1.713130 -1.474424 C 1.274261 -0.266707 3.777859
C 3.281255 1.182645 1.676619 C 0.760263 0.604099 2.839977
C -1.330800 -0.830364 1.712034 C 0.117496 -2.098549 2.747822
H -2.121546 -3.797097 -2.605993 C 2.058280 -1.369534 -1.720902
H -0.516650 1.687148 4.551659 C 2.845914 0.392588 -0.408395
H 0.707643 1.817143 2.401139 C -3.093399 -3.219395 -0.046554
H -2.786801 -1.641482 3.083656 C 0.961731 -1.631938 3.736001
H -3.767860 -3.999168 -0.715723 C 2.823694 -1.058390 -0.569550
H -2.275881 -0.035811 4.883553 C 1.570247 -0.110375 -2.277065
H -3.437946 -2.612018 1.316760 C -2.347271 -2.728571 1.021289
H -0.225684 -2.186880 -2.355366 C 2.123018 0.971447 -1.501043
H 3.603421 -2.106616 2.534722 C -1.733293 -1.923654 -1.530417
H 2.018039 -2.787741 2.169936 C 3.473656 -2.011511 0.364863
H 2.141774 -1.208616 2.948335 C 0.751038 0.053916 -3.505688
H 3.592044 -1.205450 -3.285190 C 1.773722 -2.717957 -2.276408
H 2.133926 -0.225736 -3.446045 C 1.982168 2.409941 -1.835732
H 2.012817 -1.966247 -3.161350 C 3.644968 1.108787 0.618439
H 1.648522 -3.454218 -1.541131 C -0.412746 -1.240272 1.766728
H 1.708718 -3.738546 0.202961 H -3.364141 -3.152579 -2.192791
H 3.184070 -3.810634 -0.761530 H 1.914750 0.119681 4.565352
H 2.996029 2.579164 -0.842308 H 1.007138 1.655793 2.902430
H 2.652116 1.829366 -2.412156 H -0.139178 -3.153869 2.700789
H 4.271614 1.731233 -1.721975 H -3.911023 -3.911289 0.130421
H 4.373898 1.180766 1.771397 H 1.365496 -2.314329 4.477225
H 2.874438 0.911330 2.653629 H -2.570121 -3.011010 2.045413
H 2.962491 2.198136 1.440263 H -1.456197 -1.555005 -2.515090
S44
H 4.557814 -2.033372 0.204555 C 1.816115 -0.846865 2.881730

H 3.097833 -3.029083 0.238032 C 4.430916 1.594718 0.684922
H 3.311487 -1.718911 1.407812 C 3.458825 -3.070428 -1.316149
H 1.365761 0.434186 -4.330165 C 4.721398 -1.546231 1.185196
H -0.063500 0.767644 -3.344521 C 2.569091 -0.883528 -3.441184
H 0.320938 -0.894245 -3.838148 C 3.009676 1.971160 -2.152623
H 0.752893 -2.790606 -2.664042 C 0.518816 2.141507 1.189922
H 1.900266 -3.503038 -1.527620 H 1.731808 -1.427811 4.942526
H 2.447824 -2.943888 -3.110150 H 0.236658 5.033280 -1.376643
H 2.193505 3.047824 -0.976894 H -0.539285 2.805119 -1.958322
H 0.975085 2.638292 -2.199584 H 1.347331 3.617624 2.510089
H 2.685476 2.671262 -2.635347 H 0.398450 0.610825 5.578816
H 4.702800 1.110361 0.329666 H 1.178745 5.489287 0.899330
H 3.577452 0.617994 1.594129 H -0.201857 2.245574 3.792113
H 3.314338 2.139520 0.742255 H 2.380389 -1.717908 2.558232
C -0.573088 1.085408 0.720116 H 5.464377 1.870679 0.448303
C -0.024092 2.477256 0.738572 H 4.407345 1.282270 1.731410
O 1.099654 2.802250 1.093104 H 3.819611 2.494885 0.587709
O -0.926042 3.377163 0.310982 H 4.327580 -3.404862 -1.895651
C -0.466096 4.734094 0.288482 H 2.567075 -3.373080 -1.870606
H -1.318530 5.325618 -0.038510 H 3.481738 -3.609901 -0.366767
H -0.136399 5.046772 1.281233 H 4.290152 -2.524076 1.416363
H 0.366862 4.848392 -0.409559 H 4.677578 -0.919459 2.078453
C -1.983594 1.025889 0.217505 H 5.782552 -1.713589 0.963013
C -3.059270 0.777497 1.071921 H 1.862545 -0.120761 -3.773281
C -3.395719 1.328442 -1.563960 H 2.091401 -1.863605 -3.514332
C -4.353081 0.814023 0.559729 H 3.414231 -0.885044 -4.140435
H -2.882569 0.577641 2.126574 H 3.714043 2.166134 -2.970923
C -4.531287 1.104415 -0.786890 H 3.061514 2.810909 -1.457129
H -3.494413 1.547784 -2.626849 H 2.006097 1.932546 -2.589972
H -5.205791 0.629032 1.207162 C -0.655886 0.551067 -0.531858
H -5.520883 1.155098 -1.229251 C -0.447903 0.188903 -1.976032
Rh 0.777644 -0.281213 -0.317136 O 0.015201 0.904220 -2.851088
N -2.148251 1.280977 -1.094802 O -0.973882 -1.023831 -2.259698
C -1.073103 -1.333994 -3.660093
TSc4 H -1.655095 -0.571082 -4.181268
E = -1973.1100627 H -0.087023 -1.395506 -4.122111
G = -1972.4772567 H -1.574231 -2.299042 -3.711877
C -0.039523 1.868478 -0.086401 C -0.725415 -0.653103 0.365037
N 1.509614 0.045250 1.920898 C -1.703992 -0.860107 1.331563
C 0.784074 1.142461 2.239982 C 0.176031 -2.772795 0.802543
C 1.448168 -0.684008 4.206583 C -1.758810 -2.073650 2.011468
C 0.321783 4.236605 -0.643349 H -2.427468 -0.076735 1.534726
C -0.117566 2.963155 -0.974201 C -0.836300 -3.070052 1.706004
C 0.922546 3.448961 1.523369 H 0.977590 -3.476637 0.589089
C 4.071854 -0.907157 0.018605 H -2.530652 -2.246044 2.755334
C 3.353168 0.688612 -1.508041 H -0.872343 -4.043450 2.182456
C 0.712307 0.447203 4.552545 Rh 2.020145 -0.394558 -0.174740
C 0.843493 4.495481 0.621541 N 0.241224 -1.590313 0.176336
C 3.966226 0.516462 -0.223389 H -2.046740 0.868260 -0.604542
C 3.518778 -1.601991 -1.131877 C -4.386404 -3.613347 0.033902
C 0.381780 1.359888 3.562906 C -3.751997 -2.971591 -1.028180
C 3.070699 -0.619283 -2.072132 C -3.765990 -1.584312 -1.112342
S45
C -4.417549 -0.824326 -0.135900 C -5.181582 -0.435049 -0.342126

C -5.072981 -1.476349 0.918609 C -3.631135 1.650534 3.116845
C -5.048512 -2.863307 1.005706 C -5.693851 -0.979194 -1.513296
H -4.383850 -4.697556 0.094427 C -4.143560 1.126026 1.939031
H -3.265246 -3.557014 -1.803116 C -1.536438 0.665884 2.564660
H -3.298107 -1.078805 -1.948856 C -3.804803 -0.253157 -0.150282
H -5.581402 -0.892925 1.683140 H -1.866146 1.804827 4.364865
H -5.555543 -3.361329 1.826524 H -5.216432 -1.784351 -3.454562
C -4.456031 0.641506 -0.229651 H -2.778467 -1.512373 -3.149937
C -5.653606 1.326122 0.005165 H -5.869706 -0.169950 0.454522
C -5.719411 2.703116 -0.136264 H -4.264609 2.245050 3.767634
H -6.537772 0.750505 0.258306 H -6.765415 -1.109363 -1.622872
C -3.407781 2.675336 -0.715077 H -5.171848 1.328168 1.660234
C -4.572016 3.393889 -0.516465 H -0.484368 0.450627 2.762799
H -6.654518 3.228168 0.032059 C -1.421649 -0.536598 -1.084836
H -2.481852 3.169271 -0.983802 C -0.896693 -1.379994 0.059174
H -4.571663 4.468968 -0.653377 O 0.271393 -1.348478 0.529098
N -3.336698 1.335731 -0.572427 O -1.674071 -2.396643 0.329676
C -1.265705 -3.288980 1.389148
c8 H -1.213605 -2.733014 2.327668
E = -1493.80227426 H -2.041507 -4.048184 1.434442
G = -1493.32759526 H -0.297419 -3.735337 1.159539
C 3.467482 -0.405624 1.245673 H -1.004302 -1.010809 -1.992391
C 3.574413 -0.887652 -1.017155 C -0.948100 0.913200 -1.109045
C 3.453909 -1.475414 0.299744 C -1.820786 1.900658 -1.571931
C 3.649467 0.853441 0.517494 C 0.713806 2.540975 -0.866705
C 3.718526 0.552635 -0.875880 C -1.415613 3.223846 -1.660096
C 3.297347 -2.919065 0.599577 H -2.825566 1.616722 -1.861321
C 3.784660 2.182143 1.158309 C -0.117876 3.558335 -1.285953
C 3.326347 -0.528823 2.713178 H 1.740117 2.741851 -0.576411
C 3.946191 1.501512 -1.993585 H -2.104712 3.982347 -2.017689
C 3.594327 -1.627737 -2.295065 H 0.248267 4.577682 -1.326925
H 4.281474 -3.391785 0.690184 N 0.327835 1.244434 -0.784290
H 2.768504 -3.082013 1.540775 Rh 1.821360 -0.114732 -0.085167
H 2.757085 -3.444410 -0.191183
H 4.753359 2.244024 1.668553 TSc5
H 3.752170 3.000239 0.436684 E = -1973.11760823
H 3.018484 2.356348 1.919255 G = -1972.48372523
H 2.900296 0.370925 3.162284 C 3.363947 -0.943972 -0.723600
H 2.711221 -1.386543 2.994080 C 2.774047 -2.746375 0.612919
H 4.314036 -0.677699 3.166960 C 3.354753 -1.443457 0.641409
H 3.330670 1.265252 -2.865108 C 2.836926 -1.965414 -1.599414
H 3.748720 2.536477 -1.708427 C 2.439457 -3.063977 -0.778103
H 4.992384 1.451967 -2.315507 C 3.891612 -0.713169 1.817803
H 4.632009 -1.894931 -2.535464 C 2.665171 -1.847167 -3.068644
H 3.032103 -2.562357 -2.244520 C 3.858763 0.385852 -1.141955
H 3.220716 -1.029679 -3.128804 C 1.797425 -4.317168 -1.234646
C -2.932046 -0.666509 -1.186577 C 2.568766 -3.669066 1.754714
N -2.026834 0.154693 1.433997 H 4.984326 -0.661987 1.760788
C -3.319652 0.353396 1.106467 H 3.516900 0.315204 1.865680
C -2.298666 1.415369 3.449937 H 3.642811 -1.206571 2.759256
C -4.830632 -1.360682 -2.533237 H 3.578500 -2.156949 -3.587468
C -3.458399 -1.205089 -2.357638 H 1.849380 -2.475910 -3.431572
S46
H 2.451834 -0.816478 -3.365540 C 1.541066 3.037592 0.838863

H 3.308601 0.773328 -2.004112 C 2.803403 3.055158 1.454430
H 3.789799 1.109312 -0.325446 C 2.912306 3.057697 2.839731
H 4.914176 0.316133 -1.433754 H 1.848854 3.088652 4.711464
H 1.154128 -4.751119 -0.466014 H -0.389994 3.100097 3.639600
H 1.204037 -4.164006 -2.138941 H -0.590887 3.082085 1.177959
H 2.565337 -5.063754 -1.471374 H 3.704241 3.072246 0.844076
H 3.269768 -4.508601 1.682141 H 3.893746 3.073667 3.304208
H 2.742206 -3.186759 2.718299 C 1.426387 3.081494 -0.622149
H 1.561776 -4.096436 1.760160 C 2.341719 3.774650 -1.424729
C -2.835855 1.210108 -0.383663 C 2.161521 3.835385 -2.798579
N -2.932360 -1.784992 -0.336032 H 3.163289 4.302479 -0.951593
C -3.932799 -1.030536 0.161084 C 0.188236 2.524929 -2.543731
C -3.817568 -3.709802 0.802671 C 1.059541 3.202411 -3.375820
C -4.250681 3.157655 -0.752799 H 2.860274 4.392913 -3.414784
C -2.991537 2.571752 -0.643771 H -0.699997 2.017710 -2.912561
C -5.246886 1.013210 -0.324930 H 0.870719 3.248039 -4.442102
C -4.842994 -2.932931 1.333137 N 0.374888 2.462014 -1.212060
C -5.383751 2.368544 -0.602411
C -4.898997 -1.582778 1.015671 TSc7
C -2.888176 -3.081159 -0.018164 E = -1973.11934019
C -3.989909 0.406809 -0.201671 G = -1972.48281119
H -3.740036 -4.769921 1.019729 C 3.385310 -0.807521 -2.094047
H -4.341120 4.219316 -0.960072 C 3.731163 1.369346 -1.287858
H -2.106920 3.194294 -0.766087 C 2.940852 0.558291 -2.200577
H -6.139085 0.400693 -0.228151 C 4.410863 -0.851794 -1.096630
H -5.587193 -3.371663 1.990926 C 4.642992 0.502601 -0.611802
H -6.373321 2.802641 -0.702272 C 1.869845 1.049887 -3.099207
H -5.676061 -0.953448 1.438654 C 5.141489 -2.059157 -0.648301
H -2.062961 -3.644695 -0.458754 C 2.865709 -1.968650 -2.859051
C -1.446170 0.622142 -0.285248 C 5.698735 0.882305 0.359005
C -1.149021 -0.253554 -1.400315 C 3.636540 2.845107 -1.146517
O -0.153555 -1.027350 -1.523754 H 2.251643 1.151986 -4.122287
O -1.914414 -0.063822 -2.465001 H 1.026639 0.353749 -3.132470
C -1.707614 -0.939423 -3.586262 H 1.496777 2.029594 -2.792694
H -1.851747 -1.976389 -3.275179 H 6.049894 -2.186581 -1.250215
H -2.463104 -0.652670 -4.313679 H 5.455064 -1.986977 0.395467
H -0.704357 -0.810678 -4.001066 H 4.543915 -2.965191 -0.770508
C -1.037899 0.211623 1.066432 H 2.714858 -2.839275 -2.214428
C -1.821565 0.610320 2.173739 H 1.916171 -1.740924 -3.346907
C 0.452474 -0.799804 2.587577 H 3.577422 -2.259341 -3.639245
C -1.474669 0.268376 3.461303 H 5.599622 1.914426 0.701544
H -2.721752 1.183883 1.986693 H 5.711170 0.227766 1.235319
C -0.298110 -0.454658 3.683857 H 6.683559 0.797274 -0.114400
H 1.374255 -1.361661 2.696272 H 4.192225 3.339020 -1.951135
H -2.109623 0.562122 4.291814 H 2.602620 3.195819 -1.207587
H 0.023198 -0.743948 4.677560 H 4.057950 3.197284 -0.202440
N 0.107474 -0.499907 1.305465 C -1.692521 -0.346984 1.881354
Rh 1.354065 -1.322454 -0.169797 N -0.671106 -2.688132 0.695099
H -0.469071 1.670367 -0.638132 C -1.978949 -2.684479 1.119480
C 1.763310 3.062881 3.629559 C -0.713360 -5.036498 0.286275
C 0.506369 3.063970 3.027795 C -3.671737 0.920026 2.551137
C 0.392981 3.046595 1.643353 C -2.307221 0.834108 2.362253
S47
C -3.940828 -1.334238 1.778306 H 0.180216 4.175115 0.479449

C -2.048681 -5.077108 0.707923 N -1.689383 1.698706 -0.780946
C -4.501799 -0.173505 2.266464
C -2.658909 -3.913557 1.124382 c11
C -0.055254 -3.835469 0.289426 E = -1378.09360913
C -2.550039 -1.446546 1.577319 G = -1377.66800913
H -0.189298 -5.927804 -0.036454 C -3.502571 0.345712 1.022528
H -4.104737 1.850219 2.907967 C -3.325887 -1.378275 -0.546817
H -1.692399 1.710076 2.548545 C -3.793654 -0.009207 -0.329151
H -4.591596 -2.162536 1.516443 C -2.848060 -0.791457 1.644141
H -2.594124 -6.014840 0.724965 C -2.769669 -1.864006 0.676229
H -5.574874 -0.102100 2.406483 C -4.490250 0.812525 -1.346710
H -3.675337 -3.940426 1.496001 C -2.393639 -0.854590 3.049508
H 0.973394 -3.707815 -0.016671 C -3.845648 1.609867 1.721775
C -0.285161 -0.443094 1.593058 C -2.192990 -3.208852 0.920741
C 0.091237 -1.420940 0.594365 C -3.438519 -2.119192 -1.822921
O 1.297258 -1.636101 0.209004 H -5.510496 0.436527 -1.488006
O -0.768995 -0.744829 -0.907855 H -4.574071 1.860349 -1.053146
C -0.824914 -1.653688 -1.961759 H -3.998757 0.765024 -2.322460
H -1.676736 -2.355348 -1.883091 H -3.213270 -1.227104 3.677745
H -0.930520 -1.132454 -2.925261 H -1.553878 -1.539488 3.183565
H 0.095835 -2.260143 -2.018965 H -2.115060 0.127179 3.437817
C 0.683713 0.424038 2.192629 H -3.005230 2.001906 2.301338
C 0.457826 0.944866 3.496365 H -4.183735 2.388810 1.036084
C 2.684928 1.681694 2.138690 H -4.664358 1.429891 2.427229
C 1.320123 1.840536 4.077802 H -1.882740 -3.693446 -0.007030
H -0.401844 0.581353 4.047570 H -1.331607 -3.165334 1.591968
C 2.459197 2.250713 3.365575 H -2.939024 -3.857978 1.392140
H 3.579975 1.917884 1.573185 H -4.417502 -2.611201 -1.877937
H 1.136116 2.201858 5.084665 H -3.364942 -1.458607 -2.689534
H 3.169352 2.958649 3.775765 H -2.679568 -2.898458 -1.915392
N 1.853517 0.780803 1.544547 C 2.981194 1.082774 0.267162
Rh 2.600297 -0.107956 -0.201588 N 2.316070 -1.561666 -0.414654
H -1.507891 0.667412 -0.970519 C 3.646943 -1.254127 -0.173751
C -6.130344 -0.050060 -2.451051 C 2.860735 -3.835397 -0.924109
C -5.035747 -0.677611 -1.857844 C 4.594148 2.610208 1.260148
C -3.978963 0.075377 -1.368442 C 3.319065 2.342986 0.806025
C -4.008621 1.477305 -1.456257 C 5.280911 0.371349 0.724853
C -5.117068 2.100503 -2.053645 C 4.220169 -3.553586 -0.717909
C -6.165986 1.339907 -2.549924 C 5.590746 1.625806 1.200506
H -6.954173 -0.642116 -2.837533 C 4.589744 -2.281614 -0.349343
H -5.006725 -1.760715 -1.773503 C 1.941121 -2.839367 -0.770452
H -3.142502 -0.424651 -0.886345 C 3.981461 0.069078 0.264453
H -5.146980 3.180607 -2.164402 H 2.523334 -4.822861 -1.215429
H -7.010272 1.831499 -3.021778 H 4.818872 3.584139 1.683256
C -2.906152 2.279489 -0.936545 H 2.556786 3.108088 0.900779
C -3.016241 3.627642 -0.564098 H 6.047523 -0.394394 0.740557
C -1.924640 4.313131 -0.058822 H 4.971337 -4.324361 -0.851040
H -3.978132 4.119775 -0.646299 H 6.592500 1.838298 1.557703
C -0.613552 2.344396 -0.294561 H 5.635674 -2.050678 -0.197325
C -0.690861 3.666868 0.080999 H 0.882543 -2.965953 -0.934627
H -2.032547 5.352132 0.237146 C 1.651271 0.764259 -0.198397
H 0.287761 1.738142 -0.229252 C 1.286292 -0.564954 -0.375745
S48
O 0.104988 -1.031295 -0.560272 H 4.158616 -0.663634 -1.313669

C 0.703519 1.827582 -0.546940 H 3.953108 1.079182 -1.358254
C 1.194914 2.995555 -1.160559 H 4.732014 0.307309 0.057192
C -1.451199 2.744387 -0.650745
C 0.353627 4.039107 -1.493914
H 2.251364 3.052454 -1.395093 MeOH…OAc
C -1.005221 3.926480 -1.199702 E = -344.224349075
H -2.505381 2.588759 -0.447626 G = -344.156346075
H 0.747274 4.924647 -1.982623 C 1.132642 0.056176 -0.027332
H -1.708053 4.722277 -1.417103 O 0.749769 1.242108 -0.131322
N -0.643604 1.697334 -0.346376 O 0.445742 -1.006243 0.029806
Rh -1.661290 -0.137691 -0.000708 C 2.662971 -0.145948 0.067396
H 2.952439 -1.200853 0.016545
[Cp*CoIII(OAc)2] H 3.171364 0.410014 -0.728861
E = -2229.70015294 H 3.030649 0.269223 1.013902
G = -2229.42167294 O -2.229748 -0.781180 -0.129062
Co -0.156490 0.116629 -0.124400 H -1.239154 -0.887351 -0.085031
C -1.814389 -0.453409 0.838883 C -2.463876 0.569876 0.129790
C -0.085753 -1.871068 0.201268 H -1.537082 1.159967 0.069432
C -0.655492 -1.186687 1.309602 H -2.907286 0.741397 1.134009
C -1.942355 -0.702255 -0.556871 H -3.187449 0.989495 -0.594495
C -0.847557 -1.535100 -0.975015
C -0.126189 -1.170137 2.696632 TFE…OAc
C -2.926636 -0.085690 -1.484263 E = -681.250026207
C -2.667350 0.428983 1.679271 G = -681.180861207
C -0.566289 -1.997837 -2.359293 C 2.441123 0.081098 0.073535
C 1.106978 -2.755680 0.216384 O 1.971597 0.819321 0.966236
H -0.488044 -2.037104 3.262323 O 1.905756 -0.922831 -0.489757
H -0.443945 -0.269315 3.227711 C 3.855682 0.406651 -0.442632
H 0.965511 -1.176506 2.686944 H 3.817767 0.650349 -1.510701
H -3.642415 -0.837694 -1.834483 H 4.305620 1.245885 0.096774
H -2.428877 0.336846 -2.361424 H 4.505128 -0.471678 -0.351675
H -3.488863 0.720225 -1.008779 O -0.442021 -1.594106 0.484173
H -3.255820 1.121018 1.070931 H 0.468911 -1.385678 0.102021
H -2.057245 1.030981 2.358639 C -0.932941 -0.370819 0.913675
H -3.367065 -0.154443 2.288595 H -0.124116 0.359475 1.087306
H 0.509859 -2.038977 -2.547535 H -1.514804 -0.479461 1.844796
H -1.002505 -1.324325 -3.101827 C -1.882768 0.221373 -0.096889
H -0.975800 -2.999430 -2.539531 F -1.307746 0.429755 -1.295695
H 0.788114 -3.804238 0.174878 F -2.970533 -0.561589 -0.321348
H 1.711693 -2.603900 1.110041 F -2.369249 1.424302 0.323722
H 1.744788 -2.572854 -0.653254
C -0.096737 2.440786 -0.110600 AcOH…OAc
O -0.531115 1.797019 -1.121797 E = -457.596379059
O 0.205277 1.769405 0.927082 G = -457.524439059
C 0.092116 3.918460 -0.158243 C -2.073286 -0.185077 0.026024
H -0.035428 4.356033 0.832599 O -2.037483 -1.338452 0.457328
H 1.112647 4.132703 -0.488499 O -1.086770 0.540270 -0.391910
H -0.594893 4.375710 -0.871149 C -3.406047 0.563786 -0.050086
C 2.597799 0.043512 -0.025236 H -3.560901 0.974214 -1.053277
O 1.603562 0.192698 -0.861195 H -4.241123 -0.090753 0.212148
O 2.502490 -0.240112 1.167250 H -3.393313 1.418413 0.634995
C 3.946532 0.213014 -0.693079 O 1.086640 -0.539730 -0.392288
S49
H -0.000040 0.000328 -0.342632

C 2.073382 0.185212 0.025872 a1…MeOH
C 3.405747 -0.564356 -0.050031 E = -2116.73170344
H 3.392550 -1.418594 0.635557 G = -2116.44888944
H 3.560140 -0.975609 -1.052945 C 0.397956 -1.574667 0.704331
H 4.241250 0.089801 0.211730 C 1.804158 0.264634 0.548726
O 2.037946 1.338513 0.457339 C 0.994110 -0.482538 1.444027
C 0.920878 -1.526947 -0.635613
a1…TFE C 1.745642 -0.371785 -0.754146
E = -2453.7348087 C 0.680734 -0.154126 2.856944
G = -2453.4531697 C 0.536544 -2.443086 -1.735789
Co -0.710859 0.115754 -0.065406 C -0.540842 -2.586336 1.254278
C -2.524915 -0.543185 0.271963 C 2.457648 0.099724 -1.969205
C -0.579868 -1.724664 0.722838 C 2.572356 1.501110 0.842244
C -1.645234 -0.998154 1.321278 H 1.119112 -0.904856 3.523034
C -2.038511 -1.091955 -0.973527 H -0.398570 -0.151790 3.034570
C -0.828929 -1.786613 -0.707638 H 1.072923 0.820408 3.153337
C -1.775089 -0.620731 2.749328 H 1.202317 -3.313280 -1.739089
C -2.647986 -0.831356 -2.300112 H 0.613372 -1.966556 -2.715045
C -3.752475 0.273827 0.448121 H -0.485090 -2.811050 -1.621073
C 0.068942 -2.446713 -1.688611 H -1.192487 -2.999553 0.479576
C 0.579694 -2.350409 1.409311 H -1.173603 -2.161357 2.037287
H -2.615820 -1.158234 3.200868 H 0.009863 -3.424253 1.695728
H -1.971943 0.448712 2.863036 H 2.483497 1.190841 -2.025181
H -0.880158 -0.860683 3.325541 H 1.999474 -0.275535 -2.886955
H -3.578301 -1.401267 -2.398079 H 3.497064 -0.247045 -1.960088
H -1.993465 -1.121255 -3.123365 H 3.642138 1.270481 0.892888
H -2.899012 0.225638 -2.423295 H 2.291205 1.951768 1.796129
H -3.966769 0.878762 -0.436335 H 2.448040 2.250763 0.055022
H -3.674140 0.945027 1.307132 C -2.409781 0.142130 -0.212631
H -4.621258 -0.372005 0.618568 O -1.689315 -0.216570 -1.210513
H 1.121499 -2.268032 -1.452133 O -1.771206 0.517561 0.828706
H -0.112035 -2.106702 -2.710277 C -3.890211 0.093299 -0.255845
H -0.086175 -3.531129 -1.671504 H -4.219436 -0.899084 0.068288
H 0.415612 -3.428794 1.513645 H -4.323973 0.823542 0.427286
H 0.732394 -1.950126 2.414260 H -4.256812 0.244158 -1.271373
H 1.508712 -2.227985 0.845680 C -0.478427 3.106318 -0.071448
C -0.832492 2.434269 -0.097851 O -0.091505 1.997123 -0.914203
O -1.007571 1.727434 -1.151273 H 0.156065 3.056688 0.813511
O -0.599234 1.780457 0.977086 H -1.523423 3.027602 0.234637
C -0.866771 3.915711 -0.125872 H -0.644138 2.004277 -1.708128
H -1.289752 4.304181 0.801246 H -0.295434 4.043814 -0.599026
H 0.153693 4.303712 -0.203477
H -1.430992 4.273935 -0.986394 TSa8_m
C 2.233962 0.654720 0.453582 E = -3094.19398125
O 1.257503 0.288864 -0.527942 G = -3093.61363625
C 3.579483 0.119879 0.012764 Co -2.074050 -0.279929 0.149084
H 1.932132 0.192852 1.394891 C -4.002552 0.063712 -0.043166
H 2.287543 1.738260 0.591903 C -2.622011 -0.608485 -1.777975
H 1.425038 0.787975 -1.341152 C -3.306000 0.507676 -1.232696
F 3.879391 0.607174 -1.206948 C -3.789637 -1.351528 0.085734
F 3.560312 -1.220125 -0.081044 C -2.901665 -1.761665 -0.944326
F 4.528290 0.479618 0.874525 C -3.245244 1.915182 -1.695845
S50
C -4.296894 -2.196500 1.194189 H 0.127190 -2.550698 1.547517

C -4.836926 0.912328 0.846421 H 1.122772 1.037987 1.045956
C -2.386616 -3.140811 -1.157505 C 0.839278 1.750682 -0.988247
C -1.753596 -0.634898 -2.981833 C 0.275359 2.936234 -0.510850
H -4.202019 2.210224 -2.140782 C 0.896911 1.533677 -2.368430
H -3.045441 2.591603 -0.859059 C -0.214493 3.890600 -1.398549
H -2.458823 2.071835 -2.437819 H 0.209421 3.093016 0.562898
H -5.378989 -2.332664 1.094696 C 0.393934 2.480617 -3.256905
H -3.832529 -3.184548 1.198963 H 1.352126 0.620135 -2.752739
H -4.107487 -1.733295 2.166400 C -0.157044 3.665631 -2.771948
H -4.963884 0.456967 1.832157 H -0.643424 4.811922 -1.014826
H -4.394956 1.902915 0.983742 H 0.449378 2.301476 -4.327432
H -5.836276 1.053118 0.419989 H -0.536771 4.411781 -3.463764
H -1.617608 -3.161733 -1.934023 O 0.806526 0.945208 2.625571
H -1.964105 -3.565645 -0.240532 H 1.273753 -0.283680 2.405884
H -3.188411 -3.811653 -1.484477 C 1.691295 1.736993 3.346188
H -2.257420 -1.169596 -3.794740 H 2.741410 1.398803 3.265265
H -1.507767 0.367525 -3.336482 H 1.664398 2.792089 3.019204
H -0.811163 -1.155995 -2.782481 H 1.446686 1.742413 4.423213
C -1.739800 0.788276 2.187419
O -1.894434 -0.481103 2.091811 TS8_Ac1
O -1.688546 1.413127 1.070508 E = -3207.57756686
C -1.795536 1.486017 3.491932 G = -3206.98720286
H -1.327418 2.466850 3.420904 Co 2.192436 -0.124646 -0.431964
H -1.292756 0.891963 4.253958 C 3.930464 0.217011 0.434081
H -2.845531 1.611741 3.781660 C 2.680324 -1.705765 0.756143
C 2.970144 0.895831 0.029995 C 3.039460 -0.465895 1.353221
N 1.903505 -1.669384 -0.554341 C 4.111535 -0.620569 -0.711360
C 3.272893 -1.506689 -0.466282 C 3.287168 -1.783039 -0.549817
C 2.121935 -3.952062 -1.223777 C 2.569714 0.100465 2.644927
C 4.902763 2.303620 0.418786 C 4.894574 -0.297589 -1.929336
C 3.535122 2.152834 0.267024 C 4.517550 1.560370 0.669733
C 5.209380 -0.055336 0.079235 C 3.138888 -2.901379 -1.518684
C 3.513276 -3.827555 -1.155444 C 1.791497 -2.751502 1.316698
C 5.744303 1.188568 0.339262 H 3.423615 0.388914 3.266588
C 4.064096 -2.617203 -0.789911 H 1.949602 0.995098 2.493086
C 1.349526 -2.864545 -0.917208 H 1.971610 -0.620284 3.206390
C 3.818235 -0.222413 -0.096532 H 5.797574 -0.916587 -1.961868
H 1.641890 -4.881117 -1.506407 H 4.321078 -0.496474 -2.838127
H 5.320290 3.286649 0.613463 H 5.203352 0.748567 -1.956063
H 2.877580 3.015040 0.343648 H 4.822368 2.043506 -0.262017
H 5.876925 -0.908185 0.029033 H 3.801287 2.217671 1.169884
H 4.156208 -4.668668 -1.391685 H 5.405333 1.481554 1.306729
H 6.814335 1.298112 0.480009 H 2.169098 -3.395854 -1.411013
H 5.139652 -2.510957 -0.754459 H 3.226971 -2.552842 -2.551794
H 0.270119 -2.867632 -0.924639 H 3.909903 -3.665531 -1.366600
C 1.485957 0.767579 -0.025057 H 2.384717 -3.647661 1.531539
C 0.982976 -0.605848 -0.173021 H 1.300437 -2.439627 2.240380
O -0.216345 -0.924768 -0.216054 H 1.012200 -3.045400 0.607477
O 1.665713 -1.217597 1.982066 C 1.682472 1.885970 -1.473172
C 0.860700 -2.297218 2.341894 O 2.087756 0.868956 -2.137412
H 1.472672 -3.191295 2.524005 O 1.589034 1.720812 -0.209526
H 0.267071 -2.091773 3.242261 C 1.406941 3.197560 -2.104681
S51
H 2.317681 3.804938 -2.073356 E = -3207.57954512

H 0.628837 3.719872 -1.542799 G = -3206.98726412
H 1.122168 3.070503 -3.149609 Co 2.171854 -0.015218 0.483218
C -2.766949 0.412980 0.647457 C 3.930808 -0.165385 -0.388417
N -1.781038 -1.027461 -1.594346 C 2.729602 1.806928 -0.227685
C -3.138927 -0.812038 -1.465611 C 3.092815 0.763986 -1.122553
C -2.059056 -2.237470 -3.628859 C 4.088823 0.337201 0.942677
C -4.539895 1.730526 1.616510 C 3.295236 1.522632 1.070361
C -3.229380 1.273938 1.640100 C 2.658964 0.571050 -2.530591
C -4.965265 0.478227 -0.393205 C 4.828152 -0.325227 2.044208
C -3.447911 -2.101133 -3.503050 C 4.502161 -1.417215 -0.946016
C -5.412421 1.325507 0.600775 C 3.136378 2.354596 2.292063
C -3.966677 -1.397565 -2.437770 C 1.872436 2.982570 -0.514837
C -1.255667 -1.695568 -2.663081 H 3.527171 0.398450 -3.174683
C -3.634029 0.010368 -0.386034 H 1.988201 -0.294618 -2.631227
H -1.608839 -2.764239 -4.461047 H 2.124066 1.444356 -2.909967
H -4.885932 2.415679 2.384349 H 5.824021 0.121602 2.138943
H -2.532697 1.601111 2.407325 H 4.318147 -0.207278 3.002842
H -5.640531 0.213571 -1.200050 H 4.957356 -1.394468 1.867536
H -4.113601 -2.539228 -4.239328 H 4.673346 -2.167869 -0.169796
H -6.433863 1.690442 0.579711 H 3.834674 -1.852962 -1.693033
H -5.038113 -1.288028 -2.334213 H 5.465506 -1.217860 -1.428348
H -0.175631 -1.752377 -2.665219 H 2.171285 2.869548 2.302692
C -1.366064 -0.110356 0.717738 H 3.207359 1.752453 3.202256
C -0.823865 -0.508480 -0.603341 H 3.913831 3.124984 2.350738
O 0.353192 -0.792075 -0.838827 H 2.486480 3.890036 -0.491638
O -1.033750 1.518471 -1.376893 H 1.388222 2.923980 -1.491133
C -2.001279 2.010616 -2.260964 H 1.088443 3.106972 0.237788
H -1.586996 2.810915 -2.891618 C 1.588262 -2.226823 0.891398
H -2.338768 1.214368 -2.943178 O 1.999381 -1.455120 1.827525
H -2.883790 2.410158 -1.738546 O 1.505646 -1.693013 -0.266926
H -0.722692 0.717885 1.093070 C 1.294596 -3.663258 1.101494
C -1.256281 -1.234950 1.744233 H 2.217393 -4.237646 0.965428
C -0.824046 -0.913449 3.033740 H 0.564560 -3.999003 0.360960
C -1.626743 -2.550936 1.453626 H 0.936204 -3.838144 2.116237
C -0.749344 -1.902694 4.012149 C -2.772407 -0.137262 -0.744667
H -0.543387 0.114612 3.252962 N -1.783571 0.569883 1.817027
C -1.539538 -3.539949 2.429335 C -3.146086 0.408071 1.631036
H -1.979699 -2.817227 0.457154 C -2.055807 1.061851 4.135507
C -1.098141 -3.217403 3.710643 C -4.548518 -1.087578 -2.069810
H -0.412941 -1.644378 5.012556 C -3.233592 -0.663534 -1.950453
H -1.820059 -4.561599 2.190097 C -4.983143 -0.472941 0.215991
H -1.032676 -3.987769 4.473081 C -3.447057 0.986637 3.973989
O -0.849148 3.274410 0.284379 C -5.428471 -0.983727 -0.985891
H -0.957660 2.249631 -0.517499 C -3.968559 0.661870 2.741370
C -0.237681 3.185167 1.410284 C -1.255063 0.852300 3.049036
C 0.433172 4.451673 1.881055 C -3.644206 -0.044777 0.356642
H 1.422242 4.507347 1.410654 H -1.603032 1.285359 5.093608
H -0.122520 5.337755 1.569612 H -4.893734 -1.515720 -3.005860
H 0.575994 4.450870 2.962459 H -2.529971 -0.765152 -2.772331
O -0.138557 2.150915 2.109705 H -5.664130 -0.446697 1.059907
H -4.109903 1.172490 4.812555
IM_Ac H -6.454067 -1.324884 -1.080017
S52
H -5.040557 0.593470 2.611604 H -5.339188 0.137052 2.129478

H -0.175013 0.891543 3.072131 H -2.391554 -0.075658 -3.588709
C -1.360809 0.342726 -0.655113 H -3.338297 -1.519875 -3.206708
C -0.836266 0.424141 0.718339 H -4.149558 -0.039087 -3.714583
O 0.344955 0.571594 1.034655 H -2.815456 2.761738 -2.623674
O -1.193496 -1.960329 0.979861 H -1.637122 2.980593 -1.317131
C -2.228700 -2.718324 1.555638 H -1.362436 1.764145 -2.563251
H -1.870923 -3.700081 1.897215 C -1.382686 -2.121566 1.155229
H -2.617245 -2.187192 2.436389 O -1.786345 -2.350079 -0.039797
H -3.059920 -2.880724 0.855381 O -1.369191 -0.895773 1.512240
H -0.729215 -0.398140 -1.230991 C -1.045346 -3.206656 2.106755
C -1.186875 1.677912 -1.385851 H -1.973225 -3.609238 2.527227
C -0.701430 1.682190 -2.695567 H -0.429713 -2.811051 2.916010
C -1.566622 2.884265 -0.788981 H -0.529346 -4.019578 1.595569
C -0.584551 2.886003 -3.388696 C 2.887010 0.731787 0.230973
H -0.416231 0.739826 -3.155960 N 1.675045 -1.171836 -1.473366
C -1.436479 4.085021 -1.480087 C 3.045816 -1.198345 -1.294215
H -1.966471 2.894651 0.225388 C 1.731913 -3.063498 -2.925688
C -0.941637 4.088048 -2.782415 C 4.843882 1.506022 1.423110
H -0.208549 2.881496 -4.408205 C 3.498701 1.619612 1.123310
H -1.727749 5.016928 -1.004025 C 5.033854 -0.385161 -0.050705
H -0.844730 5.023848 -3.324777 C 3.131008 -3.072561 -2.839832
O -0.899202 -3.054092 -1.329656 C 5.616525 0.496362 0.834072
H -1.075731 -2.302714 0.032519 C 3.763403 -2.155233 -2.031073
C -0.215528 -2.585212 -2.281530 C 1.035142 -2.111750 -2.236258
C 0.632412 -3.552636 -3.076886 C 3.661215 -0.282252 -0.370577
H 1.595444 -3.653527 -2.561624 H 1.190999 -3.790667 -3.518706
H 0.174935 -4.542931 -3.113578 H 5.299678 2.194494 2.127854
H 0.830906 -3.186867 -4.085897 H 2.893167 2.391019 1.590619
O -0.145846 -1.360589 -2.607624 H 5.640205 -1.177823 -0.475294
H 3.712982 -3.803024 -3.392113
TS8_Ac2 H 6.668519 0.398952 1.080561
E = -3207.57698747 H 4.841958 -2.165999 -1.948817
G = -3206.98835847 H -0.042433 -2.031917 -2.233795
Co -2.149161 -0.406863 -0.221695 C 1.437590 0.863624 -0.033971
C -3.897749 0.065019 0.563551 C 0.831333 -0.171535 -0.838338
C -2.889351 1.237823 -1.159401 O -0.373611 -0.253291 -1.126066
C -3.154240 1.266115 0.238042 O 1.460433 -2.009633 1.049183
C -4.084663 -0.681110 -0.641627 C 2.371122 -3.054889 1.269701
C -3.409834 0.008557 -1.704281 H 2.196938 -3.563886 2.228111
C -2.719657 2.281717 1.233283 H 2.253826 -3.798410 0.471168
C -4.749208 -2.001661 -0.759629 H 3.421344 -2.715219 1.263589
C -4.358276 -0.306273 1.925089 H 0.917426 0.804644 1.099566
C -3.314686 -0.429902 -3.121499 C 1.048041 2.262508 -0.518833
C -2.130911 2.238305 -1.946714 C 0.543260 3.247350 0.333666
H -3.565699 2.594592 1.853180 C 1.293446 2.589279 -1.859747
H -1.944200 1.878681 1.898670 C 0.281847 4.527797 -0.154640
H -2.306969 3.169424 0.749671 H 0.353926 3.009761 1.374584
H -5.762257 -1.869964 -1.155599 C 1.023843 3.863418 -2.345200
H -4.210652 -2.666484 -1.438663 H 1.709893 1.836702 -2.529656
H -4.831967 -2.507650 0.204237 C 0.514082 4.839505 -1.490858
H -4.457156 -1.388610 2.042372 H -0.106450 5.285206 0.521047
H -3.662180 0.051347 2.687333 H 1.221216 4.096889 -3.387517
S53
H 0.309176 5.838370 -1.864513 H 3.126485 -1.610066 -2.991322

O 1.126286 -0.761975 3.302679 H 4.794826 -0.527908 -0.419990
H 1.400515 -1.478830 1.891925 H 3.946744 0.822226 0.340103
C 0.466927 0.292573 3.324687 H 3.823541 0.587142 -1.408718
C -0.351154 0.625005 4.549656 C -1.429282 1.389712 -0.476570
H -1.325525 0.134995 4.441078 C -2.308662 2.211483 -1.181185
H 0.120989 0.225905 5.448292 C -0.819860 0.303351 -2.436308
H -0.522450 1.697706 4.652841 C -2.456934 2.041097 -2.544481
O 0.369921 1.151876 2.368617 H -2.907725 2.933240 -0.635750
C -1.712988 1.050895 -3.182939
TSa1_out H -0.185182 -0.438490 -2.906242
E = -2708.96407948 H -3.155588 2.655445 -3.104355
G = -2708.52923548 H -1.804730 0.868953 -4.247869
C -1.594603 2.472157 1.785400 N -0.660027 0.469153 -1.115882
C -1.353608 2.391734 3.152279 C 1.953206 3.686780 -0.292325
C -0.795533 1.236529 3.705434 H 2.692640 3.752500 0.510367
C -0.472558 0.162732 2.885927 H 2.291094 4.258578 -1.156848
C -0.691895 0.209413 1.499508 H 1.029963 4.127349 0.098278
C -1.259970 1.396586 0.967783 C 1.698076 2.242831 -0.669335
H -2.007898 3.383644 1.358918 O 1.776645 1.856921 -1.837334
H -1.599330 3.234275 3.793032 O 1.382999 1.513017 0.365511
H -0.622846 1.179512 4.776945
H -0.066479 -0.742007 3.333889 a2’
H -1.217477 -0.800321 0.979359 E = -2608.6512069
C -4.086480 -2.649211 -0.307435 G = -2608.2710399
H -4.204306 -3.342011 0.530466 Co 0.797725 -0.434753 0.012451
H -5.066152 -2.297733 -0.634229 C 2.614952 -1.256055 -0.169600
H -3.620386 -3.216770 -1.119724 C 2.051165 0.418032 1.343331
C -3.197261 -1.480774 0.086696 C 2.348112 -0.982351 1.202451
O -3.578536 -0.317835 -0.057243 C 2.535008 -0.004180 -0.892171
O -2.042509 -1.858275 0.549970 C 2.236771 1.022593 0.050307
Co 0.736811 -0.300452 0.046147 C 2.276227 -1.970760 2.304507
C 1.141702 -2.180238 0.784715 C 2.769754 0.155801 -2.351160
C 2.704243 -0.817624 -0.244487 C 2.901891 -2.579174 -0.778618
C 2.208491 -1.250504 1.031791 C 2.190620 2.478097 -0.242900
C 0.907794 -2.224996 -0.622904 C 1.782746 1.100646 2.636491
C 1.902074 -1.393873 -1.260809 H 3.186396 -1.906042 2.911523
C 2.792664 -0.843112 2.338857 H 2.190663 -2.995223 1.939101
C -0.075421 -3.087066 -1.333264 H 1.427589 -1.777008 2.964239
C 0.439897 -3.001110 1.807244 H 3.831148 0.013662 -2.582925
C 2.134564 -1.229541 -2.721626 H 2.491146 1.149247 -2.709733
C 3.875317 0.069996 -0.449826 H 2.212954 -0.584097 -2.935305
H 3.818866 -1.214032 2.447025 H 2.481265 -2.657808 -1.783855
H 2.215094 -1.224360 3.184157 H 2.498328 -3.400457 -0.180942
H 2.821886 0.248355 2.425776 H 3.983604 -2.734315 -0.857686
H 0.443948 -3.868965 -1.901025 H 1.678871 3.034201 0.545356
H -0.683018 -2.514336 -2.043549 H 1.717375 2.713688 -1.200285
H -0.772593 -3.549548 -0.634693 H 3.216600 2.859346 -0.292599
H -0.646330 -2.945755 1.706812 H 2.712376 1.204755 3.207961
H 0.719899 -2.712642 2.823053 H 1.084767 0.527623 3.253841
H 0.733294 -4.050096 1.680952 H 1.350627 2.092176 2.503633
H 2.095935 -0.172447 -3.005740 C -0.906563 0.855376 -0.345204
H 1.405472 -1.789691 -3.313950 C -0.811678 2.226004 0.305641
S54
N -0.673264 0.967580 -1.695239 H -2.614633 1.211931 -3.287140

N -0.423728 1.016934 -2.795076 H -0.955024 0.616650 -3.251247
O -0.779417 2.380448 1.502656 H -1.326370 2.187043 -2.560758
O -0.810407 3.205677 -0.605026 C 0.847586 0.731149 0.186508
C -0.773440 4.542548 -0.058610 C 0.874714 2.152925 -0.299695
H -0.781754 5.206890 -0.918850 N 0.751178 0.959233 1.938295
H -1.645561 4.709798 0.574046 N 0.317238 0.974208 2.966549
H 0.133131 4.684863 0.533780 O 0.792279 2.381680 -1.487407
C -2.218199 0.159260 -0.051434 O 1.028776 3.073378 0.654900
C -3.007404 -0.383264 -1.068620 C 1.108766 4.433947 0.173616
C -2.627429 0.044020 1.281448 H 1.297648 5.041596 1.054846
C -4.207193 -1.016233 -0.756412 H 1.920295 4.526914 -0.548500
H -2.701835 -0.319178 -2.109853 H 0.168178 4.722160 -0.300853
C -3.828149 -0.587177 1.581250 C 2.174348 0.071836 -0.011621
H -2.001712 0.440627 2.073968 C 2.852528 -0.616774 1.001503
C -4.623306 -1.116541 0.567243 C 2.710881 0.076052 -1.308548
H -4.816902 -1.425739 -1.556031 C 4.054187 -1.262424 0.731274
H -4.138677 -0.669088 2.618217 H 2.448711 -0.650184 2.009199
H -5.561165 -1.607129 0.808356 C 3.901569 -0.590306 -1.571265
C -0.581747 -2.290432 -0.313374 H 2.186896 0.586618 -2.109343
O -0.042919 -1.667604 -1.297044 C 4.582026 -1.256820 -0.556205
O -0.333271 -1.821503 0.845894 H 4.576110 -1.771284 1.535886
C -1.424114 -3.493529 -0.511997 H 4.300813 -0.579371 -2.580747
H -2.180282 -3.561650 0.271062 H 5.518319 -1.764350 -0.765552
H -1.892234 -3.476373 -1.496597 C 0.444261 -2.345406 0.337792
H -0.796347 -4.388263 -0.451643 O -0.055178 -1.663558 1.303501
O 0.258406 -1.873276 -0.831122
TSa1’ C 1.169304 -3.617682 0.566698
E = -2608.63791577 H 1.970850 -3.732181 -0.164580
G = -2608.25986077 H 1.567266 -3.658170 1.580940
Co -0.768554 -0.383080 -0.026650 H 0.478097 -4.456663 0.437695
C -2.663196 -1.125812 0.125976
C -1.993908 0.514793 -1.376688 a3’
C -2.371403 -0.868449 -1.236529 E = -2499.15399015
C -2.511412 0.118563 0.849789 G = -2499.38773829
C -2.154065 1.133149 -0.088163 Co 0.771561 -0.171256 0.038042
C -2.345184 -1.853011 -2.344109 C 2.277912 -0.745119 -1.291982
C -2.760490 0.290615 2.304256 C 2.225191 1.242258 -0.100440
C -3.034861 -2.427571 0.736985 C 2.829984 -0.075421 -0.176595
C -2.061158 2.586051 0.209627 C 1.277415 0.107156 -1.884408
C -1.703833 1.172110 -2.678753 C 1.314250 1.372504 -1.183995
H -3.228093 -1.713478 -2.978259 C 3.828366 -0.601835 0.789792
H -2.351375 -2.883489 -1.985950 C 0.500638 -0.178564 -3.120139
H -1.464767 -1.721546 -2.977592 C 2.545324 -2.141287 -1.716047
H -3.831845 0.202592 2.516841 C 0.580382 2.600201 -1.580749
H -2.439189 1.268519 2.669489 C 2.523219 2.242392 0.954063
H -2.255531 -0.479371 2.897119 H 4.828344 -0.219606 0.557969
H -2.591899 -2.545899 1.728911 H 3.884472 -1.693087 0.767546
H -2.715358 -3.273744 0.123714 H 3.588199 -0.296666 1.811714
H -4.122052 -2.500430 0.849859 H 1.037093 0.188285 -4.003172
H -1.561060 3.133016 -0.591837 H -0.478595 0.308265 -3.110373
H -1.548646 2.799895 1.151965 H 0.342195 -1.250146 -3.266255
H -3.073540 2.994891 0.297857 H 1.621034 -2.670293 -1.964732
S55
H 3.058635 -2.716625 -0.944022 C -3.989408 -1.395794 -0.259085

H 3.174297 -2.146688 -2.612854 O -3.465662 -1.971626 -1.242384
H 0.446905 3.285590 -0.739955 O -3.325703 -0.909917 0.720020
H -0.402594 2.383294 -2.005462 Co 0.075811 0.206080 0.769247
H 1.159066 3.133076 -2.343265 C -0.546432 -0.458176 2.704120
H 3.554118 2.600107 0.854675 C 1.340315 0.816871 2.270754
H 2.419722 1.804620 1.951342 C 0.891910 -0.503778 2.551457
H 1.856092 3.104092 0.907085 C -0.982073 0.866131 2.489131
C -1.001783 0.362808 0.195897 C 0.179899 1.667669 2.178720
C -1.199811 1.724280 0.767603 C 1.739650 -1.663385 2.944730
O -0.604114 2.126623 1.745940 C -2.386183 1.334748 2.608142
O -2.068679 2.458002 0.046581 C -1.408891 -1.596694 3.109461
C -2.225244 3.817511 0.500069 C 0.236796 3.150736 2.095852
H -2.797973 4.323562 -0.273397 C 2.746998 1.290229 2.192764
H -2.758801 3.834939 1.452438 H 1.681840 -1.795260 4.031519
H -1.249596 4.288896 0.640770 H 1.409652 -2.606079 2.497929
C -2.152432 -0.437159 -0.038883 H 2.790743 -1.516189 2.688754
C -2.051298 -1.593807 -0.860112 H -2.730834 1.189874 3.638023
C -3.429525 -0.106436 0.498665 H -2.486811 2.399071 2.384227
C -3.166335 -2.351473 -1.156186 H -3.055678 0.755531 1.958152
H -1.080232 -1.850902 -1.270758 H -2.368546 -1.584930 2.584073
C -4.531007 -0.895847 0.233422 H -0.925328 -2.561523 2.937046
H -3.530812 0.763378 1.139376 H -1.611351 -1.530156 4.185400
C -4.404352 -2.009514 -0.602736 H 1.012679 3.498039 1.411847
H -3.083305 -3.215349 -1.807149 H -0.713173 3.599584 1.796911
H -5.495605 -0.646676 0.663322 H 0.467901 3.553610 3.089840
H -5.277806 -2.615814 -0.824531 H 3.035430 1.730986 3.153887
C 0.676163 -1.750549 1.773275 H 3.447174 0.478799 1.979032
O 0.410437 -2.067154 0.564610 H 2.878282 2.058578 1.425006
O 0.956427 -0.523255 1.984621 C 1.428415 0.496797 -0.503083
C 0.691251 -2.751477 2.868526 C 1.196458 1.614491 -1.452356
H 0.334221 -2.305960 3.797669 O 0.866142 1.439797 -2.607613
H 0.094873 -3.624981 2.607186 O 1.370653 2.818123 -0.880145
H 1.721486 -3.078839 3.039442 C 1.130970 3.940946 -1.752782
H 1.275165 4.826453 -1.136848
a4’ H 1.836196 3.933576 -2.586237
E = -2978.42179272 H 0.114003 3.901733 -2.148339
G = -2978.66362898 C 2.683462 -0.161942 -0.680666
C -0.214103 -1.909616 -2.488938 C 2.942484 -1.411226 -0.067133
C 0.435611 -3.113934 -2.253011 C 3.721294 0.421109 -1.459285
C 0.497022 -3.658156 -0.961722 C 4.165774 -2.040008 -0.210188
C -0.075249 -2.980622 0.103006 H 2.142020 -1.878622 0.491764
C -0.713887 -1.743476 -0.096106 C 4.948787 -0.201427 -1.585052
C -0.804245 -1.235801 -1.419257 H 3.553090 1.375551 -1.951189
H -0.245957 -1.480320 -3.486293 C 5.174558 -1.433127 -0.962819
H 0.897125 -3.645518 -3.079909 H 4.339613 -3.005279 0.256127
H 0.970114 -4.623394 -0.807427 H 5.735745 0.263372 -2.170019
H -0.077061 -3.434985 1.091518 H 6.137566 -1.923251 -1.071827
H -1.578540 -1.443025 0.539588 C -1.503059 0.035133 -1.554272
C -5.490418 -1.212896 -0.232702 C -2.339331 0.363226 -2.618089
H -5.890928 -1.437236 0.758740 C -1.908052 2.078835 -0.530614
H -5.980366 -1.835535 -0.982599 C -2.979465 1.589733 -2.616369
H -5.728446 -0.164770 -0.443275 H -2.508578 -0.372155 -3.396121
S56
C -2.762087 2.462401 -1.549515 C 1.417607 -0.450922 0.504907

H -1.694719 2.736115 0.304229 C 1.215305 -1.540527 1.495339
H -3.647993 1.863682 -3.426089 O 0.916783 -1.327500 2.652367
H -3.247669 3.430771 -1.502245 O 1.380663 -2.759194 0.954959
N -1.283978 0.887678 -0.524918 C 1.157751 -3.856358 1.863873
H 1.293640 -4.759247 1.271706
TSa2’ H 1.875813 -3.823242 2.685650
E = -2978.42017837 H 0.146798 -3.806448 2.273724
G = -2978.65365625 C 2.685720 0.200105 0.623798
C -0.369021 2.159942 2.489991 C 2.939051 1.435425 -0.018575
C 0.183920 3.393623 2.165580 C 3.742736 -0.387471 1.371724
C 0.323867 3.783313 0.828404 C 4.175568 2.048153 0.072361
C -0.042667 2.914516 -0.189468 H 2.125529 1.907660 -0.553719
C -0.599497 1.651042 0.092673 C 4.983267 0.217190 1.443603
C -0.776072 1.310615 1.465439 H 3.579379 -1.333289 1.881526
H -0.468632 1.857954 3.529167 C 5.202208 1.436917 0.796658
H 0.500063 4.066258 2.957382 H 4.346239 3.004465 -0.412650
H 0.714769 4.768872 0.592541 H 5.784474 -0.251097 2.005777
H 0.060173 3.243487 -1.222622 H 6.174842 1.915521 0.864445
H -1.625696 1.371893 -0.496231 C -1.451883 0.040942 1.672241
C -5.268492 1.026761 -0.167187 C -2.255339 -0.253755 2.772513
H -5.558489 1.245448 -1.197395 C -1.956959 -2.008718 0.700694
H -5.932160 1.543606 0.526650 C -2.919779 -1.465063 2.824483
H -5.390256 -0.052542 -0.022182 H -2.380694 0.496462 3.544916
C -3.827025 1.403105 0.091228 C -2.774291 -2.357418 1.761985
O -3.486867 1.943386 1.150549 H -1.820113 -2.678590 -0.139715
O -3.006869 1.069470 -0.862886 H -3.559103 -1.708026 3.666838
Co 0.030331 -0.218817 -0.728632 H -3.290737 -3.310800 1.747061
C -0.589749 0.316151 -2.702290 N -1.296357 -0.838294 0.647332
C 1.290572 -0.947438 -2.205046
C 0.847076 0.362996 -2.549016 b2’
C -1.027096 -0.994241 -2.411566 E = -1336.67769936
C 0.130618 -1.783644 -2.062739 G = -1336.30115136
C 1.697401 1.488217 -3.025918 C 2.536717 -1.481103 -0.032996
C -2.426946 -1.483348 -2.511548 C 2.016499 0.203097 1.506759
C -1.415605 1.434723 -3.223364 C 2.145612 -1.224890 1.327965
C 0.172794 -3.260933 -1.894797 C 2.669830 -0.194903 -0.700439
C 2.699621 -1.413848 -2.120449 C 2.379386 0.832895 0.256781
H 1.672051 1.516165 -4.121910 C 1.853739 -2.243340 2.364145
H 1.342539 2.464176 -2.682589 C 3.051391 -0.000380 -2.121061
H 2.742377 1.381424 -2.728091 C 2.766606 -2.808391 -0.654308
H -2.782202 -1.371677 -3.541537 C 2.506209 2.293929 0.032657
H -2.511905 -2.542225 -2.256774 C 1.686560 0.894319 2.777856
H -3.093182 -0.890177 -1.875342 H 2.694048 -2.312445 3.064280
H -2.477513 1.195323 -3.203519 H 1.692354 -3.232272 1.933276
H -1.296206 2.355296 -2.644164 H 0.964330 -1.980285 2.941962
H -1.109077 1.659523 -4.252018 H 4.131713 -0.133285 -2.249223
H 1.104260 -3.590479 -1.433787 H 2.799195 1.001636 -2.475074
H -0.649764 -3.659584 -1.295692 H 2.554714 -0.725622 -2.771900
H 0.098351 -3.737581 -2.879727 H 2.533787 -2.797639 -1.721338
H 2.979873 -1.891470 -3.066191 H 2.158443 -3.584023 -0.182952
H 3.397882 -0.590868 -1.948802 H 3.817003 -3.102635 -0.547637
H 2.844599 -2.149669 -1.324095 H 1.942635 2.858617 0.778718
S57
H 2.171841 2.595906 -0.963633 H 2.479120 -0.454376 -2.840785

H 3.557962 2.587533 0.126698 H 2.649557 -2.549720 -1.780660
H 2.605653 1.175897 3.305440 H 2.682629 -3.363136 -0.213949
H 1.112792 0.248205 3.445870 H 4.147900 -2.613784 -0.851041
H 1.104401 1.802870 2.609197 H 1.722406 3.046745 0.788430
C -1.057564 1.134428 -0.434720 H 1.848295 2.808550 -0.968802
C -0.651803 2.472461 0.128262 H 3.302565 2.911320 0.019890
N -0.959767 1.138776 -1.795198 H 2.680038 1.256143 3.310122
N -0.814795 1.111704 -2.915837 H 1.183742 0.328953 3.415102
O -0.607537 2.713676 1.313525 H 1.171993 1.923421 2.661518
O -0.360195 3.347636 -0.844795 C -0.996516 0.864577 -0.222499
C -0.055069 4.683710 -0.394382 C -0.812374 2.291990 0.189036
H 0.113084 5.262170 -1.299567 N -0.975848 0.994928 -2.011941
H -0.894906 5.085300 0.173668 N -0.612855 0.927944 -3.064529
H 0.836605 4.684236 0.235725 O -0.695783 2.566099 1.366518
C -2.311328 0.496381 0.089969 O -0.785956 3.173909 -0.812741
C -3.239722 -0.090506 -0.775942 C -0.658157 4.554034 -0.401939
C -2.518523 0.434852 1.472910 H -0.702919 5.133464 -1.320511
C -4.362106 -0.732392 -0.263000 H -1.475730 4.819386 0.268758
H -3.095824 -0.055871 -1.853625 H 0.294007 4.710877 0.108838
C -3.648624 -0.200830 1.971992 C -2.336757 0.302258 0.086062
H -1.796465 0.878813 2.149455 C -3.081213 -0.446677 -0.835185
C -4.570824 -0.791315 1.111282 C -2.813743 0.434400 1.400532
H -5.076656 -1.181315 -0.946672 C -4.276066 -1.043621 -0.454145
H -3.802627 -0.241072 3.045982 H -2.730749 -0.566618 -1.856514
H -5.448341 -1.290973 1.509667 C -3.999989 -0.186610 1.773681
C -1.012426 -2.243808 -0.795697 H -2.244299 0.999681 2.130243
O -0.361463 -1.538013 -1.643730 C -4.737012 -0.926191 0.854280
O -0.803450 -2.030507 0.440985 H -4.847093 -1.604095 -1.188699
C -1.962840 -3.294760 -1.248690 H -4.350944 -0.080671 2.795633
H -2.730831 -3.467274 -0.494191 H -5.667566 -1.399426 1.151279
H -2.417980 -3.016127 -2.200412 C -0.820063 -2.391863 -0.526692
H -1.418564 -4.231348 -1.404121 O -0.252329 -1.722935 -1.461491
Rh 0.667654 -0.474698 -0.023917 O -0.625638 -2.018458 0.673806
C -1.661843 -3.577856 -0.838259
TSb1’ H -2.423179 -3.716350 -0.069830
E = -1336.65986378 H -2.124919 -3.474875 -1.820650
G = -1336.28568378 H -1.033887 -4.473500 -0.858837
C 2.715959 -1.220673 -0.103111 Rh 0.690659 -0.406345 0.007287
C 2.068760 0.383070 1.467435
C 2.376965 -1.023197 1.263722 b2’’
C 2.629654 0.072651 -0.769375 E = -1352.72332538
C 2.288914 1.062229 0.215257 G = -1352.35898638
C 2.268621 -2.062941 2.315066 C 2.477692 -1.494112 0.254834
C 2.928621 0.313143 -2.203331 C 1.737926 0.217748 1.671620
C 3.060978 -2.502000 -0.769315 C 1.845765 -1.211873 1.522180
C 2.274976 2.531464 -0.000114 C 2.773751 -0.219519 -0.375228
C 1.754466 1.008026 2.776838 C 2.331163 0.826594 0.500383
H 3.094044 -1.961572 3.028602 C 1.319374 -2.212805 2.480374
H 2.303319 -3.071965 1.901841 C 3.423955 -0.044640 -1.696477
H 1.336772 -1.962347 2.877810 C 2.787699 -2.832082 -0.306372
H 4.010256 0.284615 -2.378831 C 2.545811 2.279983 0.295469
H 2.568441 1.288512 -2.537987 C 1.227172 0.934958 2.865627
S58
H 2.039828 -2.373414 3.290288 C 3.242002 0.311289 -1.875331

H 1.128250 -3.174145 2.001665 C 3.110804 -2.520247 -0.455210
H 0.382928 -1.873307 2.930922 C 2.315107 2.527859 0.218881
H 4.510392 -0.152314 -1.598513 C 1.344560 1.013892 2.867039
H 3.227663 0.943671 -2.116903 H 2.603194 -2.086269 3.235206
H 3.085729 -0.794327 -2.416103 H 1.793594 -3.075750 2.013558
H 2.713394 -2.833861 -1.396190 H 0.873466 -1.893152 2.946484
H 2.111778 -3.598161 0.079540 H 4.337519 0.354586 -1.873893
H 3.809204 -3.129809 -0.043906 H 2.875533 1.257581 -2.278628
H 1.864390 2.875289 0.906936 H 2.949391 -0.487659 -2.561619
H 2.429105 2.571103 -0.751803 H 2.887432 -2.550548 -1.524238
H 3.567092 2.543625 0.594056 H 2.613517 -3.372012 0.014064
H 2.062180 1.221026 3.516208 H 4.190538 -2.665819 -0.340218
H 0.557786 0.305005 3.455640 H 1.604802 3.051280 0.862945
H 0.691822 1.847671 2.593349 H 2.128812 2.811461 -0.820305
C -1.109972 1.099807 -0.468954 H 3.316548 2.890059 0.478453
C -0.640502 2.468495 -0.083763 H 2.191095 1.324240 3.490879
N -1.280371 1.009445 -1.826731 H 0.742158 0.321294 3.459869
N -1.378754 0.894340 -2.941303 H 0.740069 1.899462 2.659485
O -0.643728 2.886701 1.053943 C -0.997378 0.855956 -0.228375
O -0.217951 3.158419 -1.154244 C -0.814981 2.318366 -0.020666
C 0.128281 4.534673 -0.898653 N -1.419034 0.773624 -2.050270
H 0.436390 4.937992 -1.860321 N -1.271818 0.683419 -3.149682
H -0.739681 5.071904 -0.513846 O -0.811119 2.763283 1.112439
H 0.940616 4.600332 -0.172725 O -0.620565 3.030534 -1.129593
C -2.262117 0.462105 0.259456 C -0.491849 4.454865 -0.921100
C -2.383107 0.540021 1.647667 H -0.391038 4.882993 -1.915149
C -4.122110 -0.850401 0.064950 H -1.380101 4.840345 -0.419128
C -3.449227 -0.129375 2.237705 H 0.388276 4.672869 -0.313450
H -1.681053 1.119378 2.235558 C -2.254619 0.274906 0.314966
C -4.336711 -0.842856 1.438615 C -2.511179 0.365689 1.687933
H -4.792891 -1.390646 -0.600643 C -4.115930 -1.013123 -0.036075
H -3.583790 -0.088965 3.314625 C -3.629928 -0.291514 2.184160
H -5.177082 -1.377471 1.867870 H -1.854322 0.937333 2.333729
C -0.818733 -2.140007 -1.294614 C -4.449384 -1.001693 1.313772
O 0.008499 -1.402223 -1.935492 H -4.737858 -1.534521 -0.761174
O -0.837315 -2.044430 -0.024707 H -3.860544 -0.239472 3.243998
C -1.757099 -3.033356 -2.021706 H -5.332255 -1.523844 1.665753
H -2.216426 -3.753925 -1.345146 C -0.672215 -2.284199 -1.067069
H -2.545457 -2.412916 -2.459901 O 0.075762 -1.535074 -1.787744
H -1.249795 -3.545427 -2.840787 O -0.685764 -2.074042 0.188472
Rh 0.666702 -0.450652 -0.081885 C -1.523380 -3.328211 -1.694227
N -3.107171 -0.213332 -0.526210 H -1.985607 -3.963440 -0.938864
H -2.308424 -2.832845 -2.273700
TSb1’’ H -0.940192 -3.932324 -2.391822
E = -1352.70507056 Rh 0.684004 -0.378456 -0.049238
G = -1352.34292056 N -3.041178 -0.396528 -0.534726
C 2.686661 -1.232224 0.151222
C 1.834877 0.376997 1.618701 b2
C 2.136859 -1.031497 1.452885 E = -1208.35264565
C 2.738409 0.064717 -0.502208 G = -1207.96106965
C 2.257620 1.058110 0.417663 C -1.559179 -0.682687 1.327992
C 1.832591 -2.079367 2.455977 N -0.802180 1.384031 -0.469900
S59
C -2.108597 1.045197 -0.356226 TSb1

C -1.404451 3.508729 -1.378276 E = -1208.33909933
C -2.916396 -2.662222 1.600214 G = -1207.95106933
C -1.826131 -1.884551 1.983421 C 1.061730 1.112039 0.879221
C -3.488253 -1.033800 -0.095715 N 1.136665 -1.214102 -0.452484
C 0.577830 -1.962942 -1.108700 C 2.311128 -0.530707 -0.434223
C 2.576574 -1.082842 -0.251842 C 2.250336 -3.176119 -1.231763
C -2.751189 3.161898 -1.305717 C 1.923699 3.367459 1.213622
C -3.741598 -2.236396 0.557639 C 0.954266 2.394095 1.439296
C 1.567520 -2.066787 -0.039666 C 3.183149 1.806112 -0.134487
C 0.966778 -0.890768 -1.959607 C -1.135292 1.393155 -1.478581
C -3.104286 1.924692 -0.785944 C -2.736776 0.353801 -0.139697
C 2.183580 -0.300363 -1.410724 C 3.458770 -2.482249 -1.253977
C -0.460370 2.589926 -0.947676 C 3.032082 3.075039 0.416953
C 1.531991 -3.074855 1.048677 C -2.009282 1.570697 -0.333177
C 0.256627 -0.427674 -3.177414 C -1.378743 0.074014 -2.006496
C -0.576699 -2.874415 -1.300603 C 3.490629 -1.156390 -0.846787
C 2.961818 0.827433 -1.976655 C -2.351843 -0.583624 -1.174519
C 3.765234 -0.807184 0.590437 C 1.109591 -2.502510 -0.822402
C -2.396044 -0.246091 0.281591 C -2.193491 2.827706 0.436366
H -1.085986 4.473774 -1.755602 C -0.710514 -0.510981 -3.196162
H -3.136641 -3.589141 2.121400 C -0.248738 2.430587 -2.066408
H -1.203145 -2.188415 2.820480 C -2.911562 -1.949508 -1.344085
H -4.132384 -0.713250 -0.911460 C -3.713111 0.065815 0.940547
H -3.517782 3.857796 -1.631547 C 2.212022 0.828854 0.091251
H -4.590529 -2.842566 0.256626 H 2.189352 -4.218424 -1.523103
H -4.146464 1.644371 -0.670836 H 1.825840 4.350590 1.665298
H 0.605923 2.803107 -0.968608 H 0.113078 2.619376 2.091823
H 2.083595 -3.972223 0.744632 H 4.049946 1.588501 -0.754336
H 0.508256 -3.382578 1.274234 H 4.371293 -2.978014 -1.570276
H 1.990565 -2.703282 1.967641 H 3.785140 3.835311 0.234167
H 0.634939 -0.956063 -4.059613 H 4.425993 -0.607028 -0.817721
H 0.402617 0.641102 -3.352996 H 0.137177 -2.987695 -0.780015
H -0.817951 -0.617251 -3.116076 H -3.077613 3.359902 0.066632
H -1.332663 -2.441424 -1.958796 H -1.338829 3.498580 0.331061
H -1.060738 -3.122947 -0.352234 H -2.350941 2.641340 1.501846
H -0.243502 -3.814575 -1.755343 H -1.273967 -0.261045 -4.101968
H 3.395121 1.439291 -1.181347 H -0.651418 -1.600694 -3.140422
H 2.350032 1.469388 -2.614486 H 0.302633 -0.121048 -3.324436
H 3.788061 0.449332 -2.590272 H 0.568508 1.986336 -2.640098
H 4.683849 -0.921186 0.005997 H 0.195793 3.061823 -1.292037
H 3.822863 -1.484183 1.444105 H -0.810406 3.082590 -2.744896
H 3.730724 0.218577 0.973098 H -2.992316 -2.466686 -0.383681
C 0.919994 2.007415 2.134624 H -2.299102 -2.562219 -2.009662
O -0.276866 1.861312 2.370549 H -3.917278 -1.907189 -1.777726
O 1.596026 1.324803 1.235184 H -4.728127 0.014289 0.531380
C 1.773786 3.007757 2.871117 H -3.703906 0.836810 1.713125
H 2.240287 3.702764 2.168405 H -3.498624 -0.895859 1.415544
H 1.171974 3.561361 3.590473 C -0.153494 -1.495402 2.600492
H 2.586201 2.496279 3.393386 O 0.822210 -0.701946 2.747981
H -0.847742 0.038430 1.765080 O -0.930849 -1.486230 1.591411
Rh 0.682028 -0.094676 0.022920 C -0.427277 -2.485922 3.690005
H -1.037881 -3.312423 3.328661
S60
H 0.508335 -2.853884 4.111698 C 0.475509 0.020839 3.038556

H -0.968487 -1.982449 4.495758 O 1.555019 0.711712 2.727858
H 0.803325 0.168268 1.761520 O -0.410426 -0.271642 2.225685
Rh -0.618194 -0.063126 0.013204 C 0.413815 -0.375987 4.470461
H -0.475090 -0.970973 4.667293
b3 H 1.309209 -0.941702 4.737757
E = -1208.35801162 H 0.410719 0.516954 5.100078
G = -1207.96766362 H 1.501328 0.982194 1.784866
C 1.016899 1.271425 -0.205480 Rh -0.584750 0.005075 0.009469
N 1.056746 -1.359900 -0.217069
C 2.242896 -0.802661 -0.587154 b5
C 2.015293 -3.548499 -0.322252 E = -1586.91861008
C 2.133209 3.430300 -0.351053 G = -1586.43662308
C 1.001280 2.663381 -0.069818 C -0.576135 -0.103817 1.581392
C 3.364792 1.432837 -0.888997 N -0.942744 -1.488716 -0.627135
C -1.594495 -0.166487 -1.845643 C -2.006872 -1.525331 0.223035
C -2.520132 0.964876 -0.050135 C -2.154065 -2.766274 -2.248709
C 3.226853 -2.998381 -0.738212 C -1.386957 0.911124 3.626917
C 3.310039 2.815705 -0.776877 C -0.386296 0.746543 2.667861
C -1.873623 1.145833 -1.312211 C -2.808849 -0.617313 2.428563
C -2.244472 -1.153108 -0.980854 C 1.979006 -2.160440 0.652386
C 3.342306 -1.622427 -0.861480 C 2.844718 -0.014647 0.715103
C -2.787768 -0.466836 0.118797 C -3.245948 -2.830836 -1.382667
C 0.956750 -2.690069 -0.071413 C -2.592272 0.217895 3.515480
C -1.575505 2.431199 -1.993174 C 2.335674 -1.070513 1.530893
C -2.303687 -2.611275 -1.260708 C 2.435370 -1.822371 -0.695075
C -0.957331 -0.453606 -3.157792 C -3.171319 -2.206976 -0.148915
C -3.470646 -1.048010 1.301797 C 2.951453 -0.516286 -0.656366
C -3.006537 2.030338 0.865433 C -1.023968 -2.085251 -1.827519
C 2.235488 0.655516 -0.596541 C 2.251184 -1.079721 3.013006
H 1.889444 -4.617553 -0.194859 C 2.389836 -2.726339 -1.874960
H 2.095030 4.510341 -0.237733 C 1.425434 -3.472463 1.075488
H 0.093873 3.165189 0.263548 C 3.555677 0.221957 -1.794637
H 4.294147 0.959070 -1.196797 C 3.393468 1.277090 1.210965
H 4.076959 -3.637967 -0.953980 C -1.814125 -0.774736 1.453255
H 4.186816 3.413078 -1.004692 H -2.172785 -3.233717 -3.226788
H 4.284356 -1.176388 -1.162523 H -1.224044 1.584633 4.464370
H -0.012053 -3.058530 0.257114 H 0.536313 1.315426 2.766643
H -2.330075 2.617627 -2.765598 H -3.762892 -1.130002 2.327991
H -0.597632 2.422352 -2.480821 H -4.147663 -3.361268 -1.673147
H -1.600078 3.278614 -1.305464 H -3.364374 0.340825 4.268315
H -3.127858 -2.835240 -1.947523 H -4.016450 -2.229998 0.531098
H -2.468782 -3.201361 -0.355652 H -0.141628 -2.004385 -2.458520
H -1.389161 -2.971664 -1.740752 H 3.152351 -1.547692 3.426546
H -0.444744 -1.419467 -3.156924 H 1.388318 -1.643471 3.375007
H -0.227168 0.314499 -3.424805 H 2.186905 -0.070773 3.425718
H -1.709086 -0.485307 -3.955382 H 3.326595 -3.287693 -1.968567
H -3.015280 -0.694545 2.232158 H 2.254090 -2.174071 -2.810432
H -3.429626 -2.138992 1.303278 H 1.587381 -3.464568 -1.794721
H -4.525692 -0.753868 1.323964 H 0.842337 -3.942018 0.278836
H -4.062304 2.256080 0.673963 H 0.777748 -3.369057 1.949618
H -2.446636 2.960408 0.739827 H 2.233015 -4.165321 1.340480
H -2.926400 1.728096 1.913197 H 3.329920 1.290800 -1.759295
S61
H 3.218778 -0.166461 -2.759344 H 1.931422 1.183749 4.316576

H 4.647233 0.120747 -1.771940 H 1.518972 -3.127157 -3.718342
H 4.300566 1.113769 1.803771 H -0.362092 -1.915498 -2.690973
H 2.680003 1.812206 1.847352 H 3.895059 -2.500642 -0.205054
H 3.661022 1.934305 0.381505 H 3.994220 -0.135999 3.747819
C -0.152825 1.577960 -1.008523 H 3.637951 -3.453547 -2.464460
C 0.687040 2.639506 -0.369326 H 4.022274 -1.484963 1.666997
N 0.328621 1.180841 -2.201997 H -0.022012 1.057062 2.761236
N 0.698679 0.806461 -3.210813 H -2.987417 -3.931459 -0.742909
O 0.442987 3.149309 0.699590 H -1.224677 -3.810696 -0.752437
O 1.732699 2.971974 -1.154911 H -2.172981 -3.072405 -2.046174
C 2.508068 4.095217 -0.691216 H -3.367329 -0.443205 3.599219
H 3.432515 4.072825 -1.265954 H -2.424621 0.976314 3.151422
H 1.962787 5.019810 -0.888825 H -1.612553 -0.517108 3.656661
H 2.705210 4.016921 0.378508 H -0.805182 -2.541465 2.922932
C -1.647487 1.615769 -0.939599 H -0.738721 -3.628146 1.531354
C -2.421935 1.035573 -1.954075 H -2.192732 -3.557865 2.532858
C -2.292945 2.225200 0.144012 H -3.727186 1.845240 -0.400353
C -3.808918 1.050603 -1.880237 H -3.216414 2.100220 1.278811
H -1.951214 0.563110 -2.813184 H -4.720030 1.250591 0.923497
C -3.682696 2.237043 0.204971 H -4.342494 -0.774033 -2.101072
H -1.712215 2.675359 0.938870 H -2.714641 -0.971766 -2.747154
C -4.447779 1.648300 -0.796645 H -3.261546 0.613887 -2.193297
H -4.387827 0.592648 -2.677105 C 0.093241 1.526065 -0.937105
H -4.165131 2.708913 1.056086 C -0.816711 2.585660 -0.387526
H -5.531864 1.661262 -0.739288 N -0.264850 1.155585 -2.192905
Rh 0.789875 -0.485605 0.118210 N -0.535119 0.784826 -3.230084
O -0.767451 2.986707 0.755184
b6 O -1.664321 3.037858 -1.327366
E = -1586.92166998 C -2.474952 4.167048 -0.943196
G = -1586.43753498 H -1.865886 5.072197 -0.967931
C 0.676185 -1.505606 -0.841185 H -3.268607 4.226082 -1.685162
N 0.889043 -0.267874 1.471188 H -2.881855 4.032510 0.059064
C 2.004313 -0.968774 1.124387 C 1.580305 1.678903 -0.775782
C 1.977603 0.562416 3.429510 C 2.460312 1.050515 -1.666461
C 1.625092 -2.725615 -2.713955 C 2.107959 2.442295 0.273996
C 0.562051 -2.036893 -2.125701 C 3.834992 1.177247 -1.508022
C 2.953399 -2.377534 -0.735872 H 2.081974 0.435039 -2.479434
C -1.945418 -1.885023 1.225335 C 3.485801 2.555705 0.427160
C -2.806269 -0.768843 -0.609219 H 1.446486 2.936716 0.975014
C 3.119306 -0.168632 3.105952 C 4.356364 1.926316 -0.457532
C 2.816183 -2.907246 -2.012387 H 4.496183 0.677190 -2.209753
C -2.273679 -2.021778 -0.172851 H 3.875458 3.146341 1.251626
C -2.452683 -0.590656 1.679661 H 5.430483 2.023357 -0.333299
C 3.134340 -0.927950 1.946676 Rh -0.770612 -0.474276 0.149093
C -2.978896 0.083596 0.568242
C 0.885450 0.487166 2.580139 TSb2
C -2.146524 -3.266860 -0.972129 E = -1586.90633983
C -2.454938 -0.115217 3.087179 G = -1586.42517583
C -1.388588 -2.954188 2.095396 C 0.706076 -1.455024 -0.937571
C -3.684633 1.390128 0.591055 N 0.968716 -0.354057 1.435426
C -3.299793 -0.458172 -1.977587 C 2.062994 -1.061237 1.043594
C 1.897970 -1.666137 -0.149245 C 2.065212 0.306789 3.449865
S62
C 1.592915 -2.630523 -2.866656 C 2.305213 1.170772 -1.531961

C 0.554813 -1.943437 -2.233031 C 3.240016 2.940469 0.394613
C 2.967042 -2.372368 -0.906618 H 1.198932 3.127859 1.021525
C -1.874726 -1.844262 1.373296 C 3.658912 1.470276 -1.460466
C -2.688107 -1.027861 -0.631351 H 1.958487 0.469307 -2.285128
C 3.186165 -0.437658 3.083333 C 4.135802 2.349637 -0.491261
C 2.798069 -2.849105 -2.199694 H 3.596568 3.631954 1.152264
C -2.108969 -2.179740 0.005450 H 4.342231 1.005638 -2.165266
C -2.435474 -0.520390 1.622858 H 5.195547 2.578328 -0.433350
C 3.188029 -1.113448 1.874004 Rh -0.702641 -0.449627 0.127370
C -2.949902 -0.037509 0.402563
C 0.978262 0.327262 2.591473 TSb3
C -1.835935 -3.492953 -0.634425 E = -1586.90171956
C -2.522487 0.157587 2.944542 G = -1586.42233956
C -1.278351 -2.738043 2.401584 C -0.828978 -0.258173 1.458696
C -3.739267 1.205998 0.211656 N -0.809683 -1.507740 -0.861003
C -3.183008 -0.961025 -2.032512 C -1.985368 -1.632045 -0.184329
C 1.932190 -1.674998 -0.268849 C -1.676689 -2.773340 -2.695711
H 2.032672 0.867431 4.377160 C -1.940503 0.500078 3.471074
H 1.457466 -2.998880 -3.880219 C -0.815923 0.471227 2.644989
H -0.377765 -1.783739 -2.775466 C -3.134581 -0.909949 1.931606
H 3.916190 -2.528879 -0.398264 C 2.099410 -2.213005 0.247763
H 4.055687 -0.478163 3.731972 C 2.461966 -0.284754 1.491537
H 3.602975 -3.386960 -2.690064 C -2.888657 -2.917160 -2.017892
H 4.057937 -1.682024 1.562829 C -3.098836 -0.192510 3.117671
H 0.087279 0.913147 2.803545 C 1.949305 -1.632483 1.550353
H -2.672060 -4.176975 -0.449586 C 2.722218 -1.251142 -0.623014
H -0.930190 -3.962622 -0.242582 C -3.040681 -2.347819 -0.764737
H -1.719935 -3.404268 -1.716844 C 2.941749 -0.066982 0.149751
H -3.509712 0.006764 3.396707 C -0.664151 -2.061613 -2.075833
H -2.364955 1.237116 2.856356 C 1.439431 -2.323409 2.764168
H -1.788842 -0.236997 3.652641 C 3.156169 -1.478459 -2.027595
H -0.730025 -2.173401 3.161141 C 1.711815 -3.598392 -0.125834
H -0.587875 -3.458944 1.955611 C 3.686061 1.138417 -0.299992
H -2.057236 -3.307641 2.921447 C 2.676071 0.631782 2.643310
H -3.599089 1.637707 -0.783441 C -2.007439 -0.950279 1.097286
H -3.491058 1.963803 0.958752 H -1.517173 -3.203294 -3.677765
H -4.808273 0.983931 0.311365 H -1.914953 1.077212 4.392043
H -4.165370 -1.439386 -2.124284 H 0.058475 1.057175 2.917549
H -2.515910 -1.475565 -2.731889 H -4.045232 -1.434214 1.649751
H -3.297949 0.070372 -2.377276 H -3.707092 -3.470039 -2.468536
C -0.061048 1.398560 -0.659725 H -3.971989 -0.162885 3.761484
C -0.956094 2.519365 -0.218479 H -3.979595 -2.442171 -0.229312
N -0.415923 1.271342 -2.351913 H 0.303264 -1.912297 -2.553352
N -0.586062 0.721328 -3.314486 H 2.254293 -2.837177 3.286668
O -1.063792 2.793732 0.961845 H 0.682625 -3.072536 2.517306
O -1.578145 3.165862 -1.211047 H 0.985854 -1.619430 3.466009
C -2.374903 4.295700 -0.797118 H 4.194694 -1.827779 -2.070667
H -1.732150 5.060480 -0.358826 H 3.108576 -0.566234 -2.630328
H -2.847975 4.663933 -1.704275 H 2.551294 -2.242086 -2.526979
H -3.123182 3.990101 -0.064098 H 1.476999 -3.687176 -1.190166
C 1.391526 1.762489 -0.645552 H 0.844430 -3.945576 0.441866
C 1.879166 2.663467 0.315821 H 2.535293 -4.291633 0.079577
S63
H 3.453776 2.005499 0.323354 C -1.495152 -0.499411 1.794210

H 3.489570 1.394674 -1.345198 H -2.387937 -4.162013 -1.928678
H 4.763813 0.958685 -0.210535 H -0.424644 2.343341 4.202454
H 3.729766 0.620836 2.946213 H 0.942206 1.844821 2.214097
H 2.089390 0.327159 3.512576 H -3.185420 -0.752484 3.122417
H 2.411469 1.665086 2.401989 H -4.057644 -3.948696 -0.058024
C 0.041310 1.376459 -0.676920 H -2.496898 1.050058 4.655408
C 0.891596 2.557086 -0.289753 H -3.677999 -2.237939 1.697023
N 0.435921 1.174897 -2.337352 H -0.445518 -2.600070 -1.961632
N 0.720488 0.643471 -3.284324 H 3.783942 -0.820698 2.857012
O 0.998995 2.897610 0.870276 H 2.054808 -1.029287 3.148873
O 1.478501 3.174576 -1.323766 H 2.710361 0.575517 2.816263
C 2.251393 4.342267 -0.978725 H 3.156958 -3.269780 -2.206114
H 2.690268 4.685296 -1.912584 H 1.755580 -2.473454 -2.909101
H 1.599829 5.106484 -0.552980 H 1.553699 -3.658269 -1.603349
H 3.028116 4.089460 -0.254244 H 1.160680 -3.788028 0.612536
C -1.424412 1.686710 -0.711475 H 1.464284 -3.010401 2.167787
C -2.293093 1.100646 -1.642261 H 2.773838 -3.834903 1.319430
C -1.967009 2.508084 0.289435 H 2.740045 1.192006 -2.644699
C -3.662907 1.323117 -1.571899 H 2.610086 -0.417043 -3.359383
H -1.907798 0.458548 -2.430378 H 4.152471 0.132193 -2.702897
C -3.340660 2.703528 0.367360 H 4.493039 1.587872 0.397731
H -1.318345 2.957146 1.033461 H 2.980050 2.125626 1.124842
C -4.195830 2.116071 -0.559982 H 3.226675 2.260559 -0.627481
H -4.313509 0.864794 -2.311308 C -0.218557 1.176485 -0.876711
H -3.740399 3.327082 1.161671 C 0.539218 2.441095 -1.026123
H -5.267190 2.280570 -0.499791 O 1.122510 2.703060 -2.061997
Rh 0.729061 -0.451041 0.135667 O 0.514714 3.230071 0.056974
C 1.189481 4.496268 -0.098683
b7 H 1.097170 4.993121 0.864611
E = -1477.42047251 H 2.239455 4.343839 -0.356112
G = -1476.94657651 H 0.712127 5.083535 -0.884811
C -0.306713 0.220350 1.552250 C -1.635896 1.281103 -1.174553
N -0.963474 -1.649383 -0.205598 C -2.263784 0.356666 -2.030877
C -1.842993 -1.527051 0.826073 C -2.412579 2.312310 -0.602285
C -2.262792 -3.429560 -1.139484 C -3.620069 0.451479 -2.300935
C -0.723381 1.540615 3.533494 H -1.653701 -0.399212 -2.515069
C 0.057196 1.246554 2.415689 C -3.779790 2.363722 -0.831171
C -2.273522 -0.195072 2.921817 H -1.939423 3.027198 0.065049
C 2.240521 -1.935734 0.480666 C -4.385287 1.441451 -1.684702
C 2.855630 0.262958 0.051309 H -4.084012 -0.248372 -2.989577
C -3.183842 -3.306097 -0.099676 H -4.375440 3.135951 -0.354145
C -1.888378 0.818005 3.787391 H -5.452051 1.502027 -1.878917
C 2.611205 -0.709105 1.094368 Rh 0.744910 -0.361550 -0.142756
C 2.326504 -1.757105 -0.956951
C -2.972697 -2.351631 0.880650 b8
C 2.739005 -0.419027 -1.218557 E = -1477.42455748
C -1.173727 -2.575250 -1.155518 G = -1476.94929448
C 2.787449 -0.481171 2.551371 C -1.074330 0.611708 1.261064
C 2.177611 -2.838292 -1.968137 N -1.336945 0.350318 -1.342545
C 1.890266 -3.201942 1.179169 C -2.422769 0.921448 -0.743013
C 3.066957 0.154420 -2.548617 C -2.326598 0.629009 -3.497049
C 3.407916 1.630194 0.247494 C -1.706068 1.583679 3.378207
S64
C -0.790943 0.876857 2.596934 C 2.980550 4.064923 -0.095937

C -3.194559 1.793865 1.494320 H 3.742360 2.099337 0.215625
C -1.280736 -2.527880 -0.237864 C 1.855169 4.850366 -0.347650
C 0.418416 -2.365600 1.323805 H -0.273108 4.860161 -0.684032
C -3.463148 1.178898 -2.902541 H 3.953991 4.529415 0.024226
C -2.913303 2.025105 2.832912 H 1.953248 5.928794 -0.429588
C -1.017160 -2.363238 1.142870 Rh -0.028358 -0.615100 0.017755
C -0.016435 -2.699654 -0.930927
C -3.506931 1.332423 -1.526047 TSb4
C 1.019683 -2.663447 0.041671 E = -1477.41478032
C -1.285451 0.223671 -2.677936 G = -1476.94305932
C -2.032699 -2.236339 2.220761 C -0.418853 0.095179 1.527517
C 0.146184 -3.024309 -2.374105 N -0.749435 -1.693597 -0.455145
C -2.624887 -2.559758 -0.873417 C -1.727985 -1.708894 0.488531
C 2.431939 -3.067210 -0.174455 C -1.924921 -3.338015 -1.736157
C 1.129042 -2.348897 2.629348 C -0.919913 0.874897 3.765165
C -2.276549 1.097349 0.693121 C -0.143002 0.931762 2.608189
H -2.243995 0.518186 -4.572071 C -2.273033 -0.857965 2.781306
H -1.475164 1.792700 4.419329 C 2.535280 -1.808824 0.109053
H 0.146471 0.537061 3.033949 C 2.846259 0.483066 0.356697
H -4.122864 2.167546 1.067611 C -2.945550 -3.354103 -0.787695
H -4.303523 1.494639 -3.512755 C -1.990364 -0.011339 3.848155
H -3.623565 2.566198 3.449874 C 2.718549 -0.780856 1.065135
H -4.375491 1.773513 -1.047985 C 2.556878 -1.200913 -1.210593
H -0.372290 -0.210564 -3.075981 C -2.846858 -2.532654 0.324415
H -2.366968 -3.229622 2.541127 C 2.802766 0.200760 -1.053605
H -2.917006 -1.682898 1.891515 C -0.852634 -2.485108 -1.533213
H -1.633565 -1.724899 3.099257 C 2.796538 -0.942893 2.540067
H 0.172322 -4.109239 -2.531262 C 2.534296 -1.932289 -2.506468
H 1.076839 -2.615974 -2.779117 C 2.347593 -3.258828 0.380721
H -0.683409 -2.639584 -2.974712 C 3.036250 1.167481 -2.157708
H -2.601177 -2.178000 -1.898891 C 3.222844 1.781026 0.975781
H -3.353868 -1.970551 -0.309391 C -1.501173 -0.816251 1.617343
H -3.006532 -3.585790 -0.921735 H -1.959229 -3.962583 -2.621410
H 3.102284 -2.625466 0.566799 H -0.690259 1.533717 4.597561
H 2.790277 -2.810379 -1.174401 H 0.654772 1.662353 2.539568
H 2.511466 -4.155720 -0.069317 H -3.086536 -1.573379 2.871065
H 1.276761 -3.371503 2.997484 H -3.811624 -3.995285 -0.918454
H 0.556605 -1.812746 3.390826 H -2.600513 -0.049930 4.744865
H 2.110622 -1.876359 2.548623 H -3.639570 -2.513951 1.064496
C 1.495503 0.612763 -0.037672 H -0.047483 -2.405501 -2.258529
C 2.818956 -0.043789 0.116761 H 3.837927 -1.084361 2.851381
O 3.314153 -0.319923 1.193955 H 2.228747 -1.809184 2.887980
O 3.411250 -0.254881 -1.072369 H 2.417690 -0.062902 3.066188
C 4.770181 -0.727567 -1.005094 H 3.554865 -2.080002 -2.879484
H 5.044716 -0.983104 -2.026121 H 1.989612 -1.384210 -3.281455
H 5.420332 0.063688 -0.623973 H 2.091228 -2.926805 -2.408837
H 4.851472 -1.596072 -0.349739 H 1.629878 -3.710712 -0.311132
C 1.595633 2.050106 -0.135259 H 1.985728 -3.436878 1.396289
C 0.473572 2.876977 -0.377497 H 3.290572 -3.805408 0.266854
C 2.856773 2.690572 0.001879 H 2.847093 2.196401 -1.847608
C 0.603284 4.249819 -0.489665 H 2.403520 0.960275 -3.024484
H -0.499643 2.421856 -0.484195 H 4.079425 1.109941 -2.490455
S65
H 4.305048 1.815774 1.148291 H -3.890665 -3.977422 0.439469

H 2.736802 1.939210 1.941789 H -2.341821 1.460980 4.583992
H 2.965761 2.630639 0.340112 H -3.608174 -1.958763 1.855787
C -0.404382 1.171877 -0.331004 H -0.130469 -3.029357 -1.416330
C 0.145526 2.557191 -0.191997 H 4.082391 0.056128 2.704220
O 0.348628 3.183430 0.827550 H 2.444829 -0.443884 3.131817
O 0.385882 3.032845 -1.429715 H 2.751690 1.200558 2.563052
C 0.860027 4.391218 -1.470448 H 3.448547 -3.144066 -2.033267
H 1.790956 4.493783 -0.907084 H 1.879162 -2.630023 -2.640597
H 1.021107 4.612142 -2.523472 H 1.991645 -3.666606 -1.203854
H 0.116016 5.065686 -1.043120 H 1.853060 -3.586643 1.040743
C -1.821004 1.186869 -0.721393 H 2.168507 -2.585180 2.459326
C -2.748765 1.949931 0.012559 H 3.508560 -3.312107 1.572203
C -2.257509 0.506630 -1.868001 H 2.329579 1.121911 -2.891603
C -4.082841 1.984686 -0.366694 H 2.401076 -0.563396 -3.411886
H -2.414216 2.480893 0.901825 H 3.889629 0.294253 -3.010660
C -3.588053 0.574917 -2.263507 H 4.280919 2.151827 -0.065128
H -1.530885 -0.042349 -2.460484 H 2.737330 2.551439 0.680770
C -4.505674 1.299031 -1.506183 H 2.883779 2.494305 -1.085621
H -4.795327 2.555080 0.221615 C -0.418824 0.974076 -0.717735
H -3.909214 0.056624 -3.162497 C 0.084178 2.318496 -1.119542
H -5.548179 1.337802 -1.807264 O 0.565664 2.457144 -2.229337
Rh 0.861211 -0.316610 -0.112591 O -0.076200 3.309853 -0.237542
C 0.346803 4.606221 -0.711768
TSb4_iso H -0.234655 4.892906 -1.589156
E = -1477.41537288 H 0.165617 5.290611 0.113868
G = -1476.94216488 H 1.405767 4.589571 -0.976647
C -0.326939 0.557796 1.379977 C -1.837391 0.806996 -1.079592
N -0.744957 -1.764843 0.091695 C -2.823486 1.645367 -0.529163
C -1.692776 -1.451035 1.014856 C -2.213314 -0.157945 -2.025741
C -2.012594 -3.680711 -0.582520 C -4.156366 1.476115 -0.876212
C -0.713228 2.007356 3.284813 H -2.533771 2.395081 0.204115
C 0.001874 1.686176 2.132129 C -3.543825 -0.289819 -2.405237
C -2.119520 0.077891 2.954615 H -1.441403 -0.780614 -2.471767
C 2.619316 -1.628195 0.592169 C -4.519018 0.512729 -1.817803
C 2.854560 0.566081 -0.148948 H -4.915499 2.105549 -0.421417
C -3.001802 -3.361701 0.344774 H -3.820828 -1.028813 -3.151531
C -1.779976 1.208698 3.690297 H -5.561304 0.394926 -2.099261
C 2.829195 -0.295160 1.022213 Rh 0.884663 -0.363321 -0.091123
C 2.539174 -1.615243 -0.858357
C -2.841958 -2.237847 1.140348 b9
C 2.738207 -0.275329 -1.314524 E = -1477.46790075
C -0.910590 -2.846724 -0.682877 G = -1476.99210675
C 3.026939 0.152606 2.424926 C -0.198991 0.162502 1.719365
C 2.447302 -2.820912 -1.725281 N -0.963510 -1.410949 -0.708184
C 2.528699 -2.834488 1.457766 C -1.395969 -1.769376 0.515036
C 2.837464 0.168633 -2.728472 C -2.735532 -2.635638 -1.714354
C 3.197229 2.014092 -0.155208 C 1.037343 -0.404836 3.760812
C -1.405971 -0.257831 1.801500 C 0.601063 0.524222 2.840260
H -2.093972 -4.548667 -1.226991 C -0.087133 -2.160757 2.569225
H -0.439211 2.885765 3.861810 C 2.219762 -1.357622 -1.571279
H 0.809002 2.337400 1.809718 C 2.896175 0.308774 -0.090856
H -2.930339 -0.558638 3.300103 C -3.181160 -3.029681 -0.455983
S66
C 0.704434 -1.760241 3.627778 H -5.835787 1.006485 -0.766667

C 2.836503 -1.130776 -0.315262 Rh 0.804219 -0.266640 -0.306893
C 1.879505 -0.056522 -2.139584
C -2.503273 -2.593192 0.678775 b9_iso
C 2.366061 0.964775 -1.248346 E = -1477.46004482
C -1.614720 -1.819410 -1.800785 G = -1476.98317382
C 3.309196 -2.148141 0.657023 C -0.206752 0.677167 1.511773
C 1.298283 0.173416 -3.487258 N -0.945347 -1.626750 -0.200619
C 1.946890 -2.669192 -2.214408 C -1.286462 -1.613800 1.102407
C 2.357673 2.423710 -1.515941 C -2.669111 -3.202601 -0.650680
C 3.546695 0.961260 1.073919 C 1.140941 0.928366 3.550483
C -0.541823 -1.241779 1.605072 C 0.636915 1.437792 2.374624
H -3.249160 -2.945553 -2.617405 C 0.070853 -1.180382 3.123512
H 1.629056 -0.073772 4.609242 C 2.543520 -1.679261 -0.582796
H 0.851775 1.568576 2.969564 C 2.658899 0.657507 -0.797590
H -0.364289 -3.205984 2.455883 C -2.996781 -3.237413 0.701119
H -4.055623 -3.665479 -0.359590 C 0.856495 -0.389899 3.939206
H 1.046423 -2.486124 4.359010 C 2.950763 -0.469481 0.067030
H -2.832644 -2.865316 1.676782 C 1.955118 -1.295566 -1.835462
H -1.226357 -1.471378 -2.755365 C -2.300326 -2.428408 1.594653
H 4.404393 -2.175232 0.686981 C 2.061306 0.142348 -1.995875
H 2.958218 -3.151328 0.405697 C -1.626967 -2.381114 -1.065824
H 2.969302 -1.917408 1.673876 C 3.584412 -0.395352 1.407343
H 2.094923 0.308378 -4.228856 C 1.402904 -2.223026 -2.854555
H 0.674439 1.070353 -3.514067 C 2.685940 -3.058854 -0.044889
H 0.695679 -0.674880 -3.822495 C 1.730283 0.900295 -3.227514
H 0.991918 -2.667506 -2.748862 C 3.066620 2.065475 -0.541543
H 1.916762 -3.481728 -1.484701 C -0.453558 -0.694066 1.910702
H 2.723541 -2.911123 -2.948466 H -3.207391 -3.800239 -1.377622
H 2.417749 3.000091 -0.591007 H 1.756032 1.559281 4.185201
H 1.457840 2.732022 -2.057408 H 0.838297 2.470141 2.115024
H 3.220274 2.692738 -2.136596 H -0.143955 -2.209584 3.400621
H 4.600778 1.164442 0.850772 H -3.798949 -3.877847 1.054482
H 3.519318 0.318628 1.957983 H 1.246324 -0.784514 4.872140
H 3.059173 1.905088 1.324968 H -2.549259 -2.406294 2.651080
C -0.635634 1.107085 0.664471 H -1.322022 -2.319368 -2.106967
C -0.036352 2.473436 0.661144 H 4.597445 -0.811513 1.369641
O 0.964064 2.836361 1.265025 H 3.026587 -0.974871 2.152252
O -0.727647 3.316338 -0.131855 H 3.656343 0.632108 1.768296
C -0.255173 4.669115 -0.137695 H 2.182392 -2.494079 -3.576014
H -0.939688 5.213940 -0.784666 H 0.590369 -1.760861 -3.422187
H -0.269935 5.082875 0.872467 H 1.037504 -3.151810 -2.409359
H 0.765224 4.728734 -0.524004 H 1.893324 -3.719807 -0.407319
C -2.074118 1.057580 0.242757 H 2.651561 -3.068966 1.048569
C -2.463843 1.255565 -1.088030 H 3.641302 -3.506042 -0.343545
C -3.070850 0.843662 1.201628 H 1.394315 1.911219 -2.996590
C -3.803675 1.236832 -1.449370 H 0.944747 0.407597 -3.805891
H -1.693080 1.415590 -1.840953 H 2.614132 0.966149 -3.873864
C -4.416990 0.826214 0.842503 H 4.142936 2.185169 -0.711096
H -2.787247 0.697149 2.242706 H 2.871977 2.367113 0.493686
C -4.787575 1.019841 -0.483743 H 2.539121 2.759444 -1.196903
H -4.085175 1.390253 -2.487729 C -0.666244 1.177414 0.204374
H -5.175043 0.666346 1.603766 C -0.288713 2.571907 -0.228600
S67
O 0.142186 2.864891 -1.326160 H 1.655737 -3.410983 0.570885

O -0.597971 3.492355 0.704484 H 1.404292 -2.734433 2.183161
C -0.367028 4.855580 0.306609 H 5.021825 0.828002 -1.649026
H -0.952944 5.095364 -0.582128 H 3.725123 2.026429 -1.652565
H -0.678670 5.465263 1.151863 H 3.573471 0.560848 -2.627887
H 0.691408 5.014175 0.084975 H 3.328029 -1.721120 -2.520469
C -2.081318 0.960839 -0.244717 H 2.653632 -3.004882 -1.502021
C -3.117820 0.798964 0.681611 H 4.356602 -2.570432 -1.369037
C -2.398219 0.992232 -1.610708 H 2.154407 2.600204 1.691819
C -4.433429 0.644206 0.254140 H 3.101660 2.930559 0.234958
H -2.891317 0.807837 1.746279 H 3.917597 2.423451 1.715857
C -3.712811 0.844624 -2.035176 H 3.001140 0.083371 3.562789
H -1.595335 1.136419 -2.331791 H 1.545967 -0.907763 3.406209
C -4.735488 0.663195 -1.104395 H 1.459767 0.848569 3.152039
H -5.225478 0.521414 0.987501 C -1.079137 0.748667 0.686040
H -3.942394 0.871429 -3.096671 C -0.990450 2.014474 1.520376
H -5.762754 0.549055 -1.437489 O -0.054406 2.274572 2.260053
Rh 0.799876 -0.349249 -0.277423 O -1.994781 2.861734 1.286846
C -1.850057 4.151706 1.901277
TSb5 H -0.955490 4.646078 1.514791
E = -1706.51410825 H -2.745025 4.707169 1.630095
G = -1705.98173725 H -1.765759 4.056174 2.985054
C -1.025808 -0.495921 1.572011 C 0.602662 2.225239 -1.950474
N -0.199897 -1.462506 -1.183526 O 0.099118 2.595325 -0.845029
C -1.170372 -2.036293 -0.436309 O 0.976784 1.027644 -2.155843
C -1.085036 -2.487433 -3.157849 C 0.725948 3.225567 -3.052095
C -1.232610 -1.525190 3.783811 H 1.380799 2.867087 -3.845439
C -1.071784 -0.405468 2.971391 H -0.267983 3.412194 -3.469168
C -1.366035 -2.906297 1.840359 H 1.086143 4.177387 -2.658070
C 3.033901 -1.162388 -0.470377 H -0.199998 1.517029 -0.186293
C 2.420849 -0.214526 1.570489 C -2.342229 0.668857 -0.171407
C -2.093885 -3.082328 -2.403706 C -3.572947 0.456582 0.467294
C -1.382465 -2.788358 3.224117 C -2.334910 0.751824 -1.564896
C 2.465829 -1.443141 0.837822 C -4.751060 0.349711 -0.260410
C 3.325990 0.248673 -0.521742 H -3.602569 0.380009 1.552654
C -2.132303 -2.856164 -1.037598 C -3.512709 0.632946 -2.299761
C 2.889988 0.849926 0.711424 H -1.395010 0.860403 -2.095611
C -0.163879 -1.681312 -2.510781 C -4.726273 0.435789 -1.651733
C 2.107470 -2.789230 1.349239 H -5.692240 0.195894 0.260046
C 3.933571 0.954771 -1.674840 H -3.474678 0.688571 -3.384591
C 3.350194 -2.162650 -1.520603 H -5.645778 0.345724 -2.222641
C 3.018518 2.276066 1.105772 Rh 1.214750 -0.086178 -0.293680
C 2.069736 -0.043878 2.996272
C -1.179030 -1.793131 1.013903 TSb3’
H -1.014524 -2.632392 -4.229967 E = -1602.94704168
H -1.262015 -1.396647 4.862192 G = -1602.47999068
H -0.986307 0.564618 3.446505 C -0.851618 -0.337493 1.466305
H -1.469776 -3.885435 1.377800 N -0.885245 -1.385256 -0.949774
H -2.846876 -3.703784 -2.878668 C -2.069319 -1.504540 -0.289863
H -1.518992 -3.664778 3.849496 C -1.802645 -2.456888 -2.878646
H -2.922639 -3.271727 -0.420624 C -1.930711 0.307600 3.536092
H 0.623986 -1.167232 -3.052941 C -0.804686 0.285426 2.711679
H 3.007200 -3.309341 1.698613 C -3.192453 -0.896051 1.878181
S68
C 1.971357 -2.318898 0.142028 C -4.031229 2.202631 -0.554022

C 2.457142 -0.466623 1.456323 H -3.906396 1.238334 -2.485699
C -3.024282 -2.592998 -2.219066 H -3.751087 3.158693 1.361245
C -3.124754 -0.282751 3.120570 H -5.105769 2.346306 -0.592460
C 1.884518 -1.791045 1.470943 Rh 0.697755 -0.482056 0.128416
C 2.629030 -1.351500 -0.701675 N -2.047308 1.362467 -1.614604
C -3.155563 -2.116981 -0.925150
C 2.926115 -0.217503 0.114829 TSb4’
C -0.760559 -1.845315 -2.203580 E = -1493.45484061
C 1.367974 -2.509270 2.665603 G = -1492.99318761
C 3.006391 -1.517764 -2.130463 C -0.303694 0.128136 1.542117
C 1.494170 -3.661266 -0.283164 N -0.741625 -1.633559 -0.440494
C 3.725202 0.964926 -0.299896 C -1.619321 -1.717262 0.591910
C 2.725208 0.403615 2.632835 C -2.003732 -3.228187 -1.690706
C -2.064074 -0.930787 1.045424 C -0.738434 0.974476 3.762136
H -1.657705 -2.814855 -3.891442 C -0.033108 1.039361 2.558251
H -1.877683 0.798693 4.504634 C -2.022563 -0.884305 2.926589
H 0.100386 0.795458 3.035472 C 2.485127 -1.830191 -0.405643
H -4.129546 -1.341093 1.550568 C 2.878363 0.212016 0.627974
H -3.865406 -3.068830 -2.713700 C -2.913000 -3.334409 -0.639967
H -3.999328 -0.258408 3.762823 C -1.728776 0.012642 3.947310
H -4.099582 -2.209412 -0.398107 C 2.629625 -1.199610 0.859119
H 0.216402 -1.710151 -2.664817 C 2.593377 -0.824672 -1.433675
H 2.166025 -3.094574 3.136222 C -2.725334 -2.567992 0.500025
H 0.561445 -3.200567 2.408013 C 2.864061 0.440686 -0.786420
H 0.978648 -1.816468 3.415236 C -0.940707 -2.350795 -1.553637
H 4.091696 -1.614982 -2.247554 C 2.592294 -1.857987 2.192431
H 2.706151 -0.659297 -2.744497 C 2.574195 -1.064584 -2.901135
H 2.557672 -2.413099 -2.568738 C 2.235583 -3.276816 -0.635821
H 1.205539 -3.680993 -1.337962 C 3.203873 1.713130 -1.474424
H 0.632425 -3.988712 0.304342 C 3.281255 1.182645 1.676619
H 2.284117 -4.408773 -0.149888 C -1.330800 -0.830364 1.712034
H 3.534574 1.823501 0.349583 H -2.121546 -3.797097 -2.605993
H 3.541299 1.259403 -1.337221 H -0.516650 1.687148 4.551659
H 4.793190 0.731247 -0.215937 H 0.707643 1.817143 2.401139
H 3.790777 0.384152 2.889892 H -2.786801 -1.641482 3.083656
H 2.176396 0.066789 3.514901 H -3.767860 -3.999168 -0.715723
H 2.449013 1.444503 2.438426 H -2.275881 -0.035811 4.883553
C 0.117389 1.412468 -0.563540 H -3.437946 -2.612018 1.316760
C 1.010801 2.542304 -0.146705 H -0.225684 -2.186880 -2.355366
N 0.376339 1.289253 -2.279927 H 3.603421 -2.106616 2.534722
N 0.841879 0.897784 -3.221051 H 2.018039 -2.787741 2.169936
O 1.095002 2.853292 1.025026 H 2.141774 -1.208616 2.948335
O 1.648254 3.150865 -1.151565 H 3.592044 -1.205450 -3.285190
C 2.468910 4.271776 -0.761860 H 2.133926 -0.225736 -3.446045
H 2.952840 4.608144 -1.675595 H 2.012817 -1.966247 -3.161350
H 1.844855 5.060634 -0.339775 H 1.648522 -3.454218 -1.541131
H 3.209385 3.965973 -0.020045 H 1.708718 -3.738546 0.202961
C -1.336154 1.778442 -0.558332 H 3.184070 -3.810634 -0.761530
C -1.902941 2.451067 0.528599 H 2.996029 2.579164 -0.842308
C -3.366162 1.580327 -1.604833 H 2.652116 1.829366 -2.412156
C -3.277087 2.652069 0.525722 H 4.271614 1.731233 -1.721975
H -1.284815 2.778027 1.357128 H 4.373898 1.180766 1.771397
S69
H 2.874438 0.911330 2.653629 H -2.721635 -3.428873 -0.436788

H 2.962491 2.198136 1.440263 H 0.656545 -1.058861 -3.061362
C -0.388311 1.215348 -0.423966 H 3.312896 -3.206834 1.406000
C 0.141148 2.600072 -0.300943 H 1.934318 -3.319508 0.312535
O 1.028536 2.974154 0.447493 H 1.692987 -2.790569 1.981342
O -0.442717 3.399340 -1.214219 H 4.906435 1.359319 -1.638095
C 0.098253 4.728373 -1.288043 H 3.479618 2.397459 -1.575826
H 1.161152 4.695400 -1.538470 H 3.491374 0.978200 -2.627979
H -0.464183 5.230771 -2.071496 H 3.414344 -1.295157 -2.671809
H -0.022604 5.240187 -0.331440 H 2.875685 -2.698306 -1.734225
C -1.831356 1.122691 -0.733678 H 4.538634 -2.129534 -1.601075
C -2.772318 1.798884 0.057539 H 1.961915 2.624262 1.818706
C -4.120842 1.664299 -0.238967 H 2.891881 3.121263 0.400879
H -2.441375 2.394453 0.905515 H 3.731579 2.573859 1.855350
C -3.478236 0.301733 -2.096705 H 3.007343 0.022252 3.542008
C -4.486047 0.900766 -1.343535 H 1.599420 -1.017300 3.290628
H -4.872272 2.156446 0.371435 H 1.437815 0.745801 3.164589
H -3.726093 -0.287453 -2.978706 C -1.104641 0.667214 0.764740
H -5.527528 0.776301 -1.622543 C -1.108315 1.910569 1.632096
Rh 0.868017 -0.266443 -0.179163 O -0.208859 2.206778 2.401456
N -2.179383 0.380606 -1.800666 O -2.159159 2.700645 1.392361
C -2.107659 3.984836 2.034310
TSb5’ H -1.238999 4.541947 1.675718
E = -1722.55955858 H -3.030656 4.488839 1.755931
G = -1722.04134858 H -2.038071 3.871682 3.117525
C -0.991372 -0.598770 1.608657 C 0.293608 2.210930 -1.911242
N -0.122100 -1.444825 -1.190543 O -0.079153 2.580825 -0.756336
C -1.045613 -2.091459 -0.445247 O 0.822484 1.075171 -2.126691
C -0.971664 -2.474972 -3.176719 C 0.090420 3.134850 -3.065305
C -1.119583 -1.701756 3.791138 H 0.722477 2.868308 -3.911745
C -1.048166 -0.551483 3.009985 H -0.957296 3.059250 -3.372176
C -1.142146 -3.033998 1.809475 H 0.264285 4.168801 -2.764735
C 3.121074 -0.905044 -0.583919 H -0.283686 1.474865 -0.082851
C 2.460013 -0.154417 1.520932 C -2.339106 0.552744 -0.128444
C -1.934198 -3.144341 -2.426115 C -3.573511 0.217964 0.443310
C -1.162887 -2.956709 3.196067 C -4.689075 0.100419 -0.372319
C 2.609861 -1.322814 0.711585 H -3.648823 0.062528 1.516918
C 3.294996 0.528695 -0.541745 C -3.278088 0.623816 -2.220908
C -1.967806 -2.950523 -1.054115 C -4.541830 0.302322 -1.742530
C 2.834755 1.003733 0.732148 H -5.657984 -0.146229 0.052979
C -0.092118 -1.629496 -2.521789 H -3.115280 0.784015 -3.286881
C 2.367483 -2.728190 1.124944 H -5.383677 0.214053 -2.421675
C 3.810668 1.360013 -1.655755 Rh 1.226540 -0.006072 -0.310702
C 3.498002 -1.800420 -1.706056 N -2.195450 0.752578 -1.444017
C 2.851614 2.404453 1.223438
C 2.090755 -0.104266 2.951997 TSa8’
C -1.050840 -1.887016 1.012433 E = -2978.45904633
H -0.904756 -2.592486 -4.252373 G = -2977.92556533
H -1.158262 -1.605796 4.872462 Co 1.839125 0.123021 0.051541
H -1.035889 0.408571 3.512274 C 3.791753 0.176346 0.605438
H -1.170558 -4.005135 1.319620 C 2.975586 0.603947 -1.520142
H -2.653480 -3.801571 -2.905301 C 3.698438 -0.348813 -0.705294
H -1.222250 -3.858801 3.796350 C 3.184687 1.484992 0.621032
S70
C 2.737271 1.760675 -0.710007 H -1.255969 2.967562 1.578488

C 4.364846 -1.601278 -1.151153 H -0.921448 2.191984 3.142834
C 3.097861 2.370453 1.809650 H 0.355582 2.266395 1.896388
C 4.426464 -0.496581 1.766277 H -0.675789 -1.463317 1.337422
C 2.047837 2.998496 -1.141337 C -0.688101 -1.571282 -1.016806
C 2.633891 0.458626 -2.959507 C 0.700658 -1.845064 -0.948299
H 5.450447 -1.473504 -1.071337 C -1.391404 -2.091101 -2.124395
H 4.108456 -2.466442 -0.531283 C 1.330384 -2.606673 -1.942822
H 4.143113 -1.842213 -2.191426 H 1.203728 -1.769543 0.025852
H 4.091338 2.740672 2.087614 C -0.751542 -2.804461 -3.121740
H 2.461997 3.239792 1.628020 H -2.457869 -1.893486 -2.196165
H 2.697518 1.828966 2.673587 C 0.620683 -3.069108 -3.036799
H 4.032928 -0.121042 2.712297 H 2.371136 -2.883998 -1.829498
H 4.278228 -1.579968 1.743530 H -1.320105 -3.160434 -3.976356
H 5.507717 -0.315677 1.758546 H 1.114999 -3.662125 -3.799832
H 1.466021 2.838307 -2.051564
H 1.378847 3.374501 -0.362213 TSb8’
H 2.788296 3.777837 -1.353260 E = -1706.48550717
H 3.361804 0.980285 -3.591153 G = -1705.95586117
H 2.614172 -0.590876 -3.262204 C 3.869376 0.161238 0.619749
H 1.645379 0.874126 -3.177228 C 3.076910 0.606919 -1.530521
C 0.759339 -1.201259 2.644557 C 3.763694 -0.371127 -0.702478
O 1.448403 -0.425088 1.943213 C 3.292775 1.491381 0.625098
O -0.272402 -1.864657 2.242989 C 2.822378 1.768236 -0.713204
C 1.105315 -1.389995 4.083989 C 4.342306 -1.659933 -1.161147
H 0.876848 -2.405623 4.408183 C 3.238220 2.396501 1.799098
H 0.479144 -0.715409 4.676524 C 4.457682 -0.512266 1.803818
H 2.150371 -1.148529 4.275584 C 2.135591 3.008210 -1.146477
C -2.781053 -1.089932 0.290948 C 2.754803 0.457183 -2.971996
N -2.092311 1.548102 -0.426424 H 5.433362 -1.573235 -1.220412
C -3.409202 1.233160 -0.239349 H 4.124156 -2.481852 -0.473275
C -2.630932 3.547664 -1.597692 H 3.982263 -1.937206 -2.153164
C -4.520174 -2.667595 0.933172 H 4.216627 2.861165 1.969635
C -3.217752 -2.403456 0.554766 H 2.511532 3.199948 1.661298
C -5.063083 -0.332028 0.754931 H 2.974103 1.848553 2.708065
C -3.990170 3.284739 -1.396556 H 3.811267 -0.396861 2.678239
C -5.445055 -1.622289 1.064359 H 4.605537 -1.580170 1.631684
C -4.367218 2.130762 -0.740393 H 5.431938 -0.074438 2.048489
C -1.712104 2.651083 -1.101784 H 1.477893 2.819540 -1.997570
C -3.748683 -0.049556 0.336170 H 1.530715 3.427713 -0.337856
H -2.291675 4.432880 -2.122441 H 2.869515 3.763943 -1.447154
H -4.819858 -3.687130 1.157143 H 3.585883 0.806487 -3.595627
H -2.491764 -3.211593 0.494689 H 2.555551 -0.586445 -3.229247
H -5.785874 0.473905 0.848156 H 1.867564 1.034629 -3.243183
H -4.744874 3.966442 -1.775148 C 0.483390 -1.434553 2.692049
H -6.456562 -1.824566 1.400969 O 1.262337 -0.645809 2.109681
H -5.416122 1.879060 -0.638403 O -0.582043 -1.962925 2.189728
H -0.639496 2.762834 -1.195428 C 0.758782 -1.825792 4.108997
C -1.380289 -0.812025 0.019216 H 0.520876 -2.877820 4.271394
C -0.963537 0.602263 0.261109 H 0.099675 -1.247543 4.763178
O 0.188251 1.013000 -0.238473 H 1.792433 -1.618811 4.383274
O -1.174062 0.876272 1.638677 C -2.957804 -1.092345 0.153255
C -0.720111 2.143529 2.072005 N -2.300200 1.607472 -0.312192
S71
C -3.614999 1.259772 -0.171477 C -0.165364 0.397682 -2.714777

C -2.852327 3.705882 -1.289733 H 2.235446 -2.157231 -3.598826
C -4.692781 -2.751175 0.566701 H 2.107008 -2.953659 -2.034651
C -3.384790 -2.433261 0.259641 H 0.663334 -2.276225 -2.801997
C -5.266434 -0.417245 0.621270 H 4.968332 2.168883 -1.364589
C -4.210770 3.406077 -1.134922 H 3.908386 2.701295 -0.059859
C -5.637482 -1.736375 0.782465 H 4.890804 1.241087 0.133974
C -4.579519 2.190064 -0.598641 H 4.816591 -1.081300 -0.061472
C -1.927355 2.777710 -0.871484 H 4.061258 -2.375497 -0.996726
C -3.945008 -0.074836 0.271177 H 5.162773 -1.239619 -1.785251
H -2.519064 4.643803 -1.717894 H 0.550039 3.063633 -2.013981
H -4.984053 -3.792555 0.670315 H 1.587053 3.358303 -0.608151
H -2.644241 -3.221374 0.139925 H 2.236960 3.512005 -2.235962
H -6.004420 0.364750 0.777182 H -0.093190 0.263300 -3.800136
H -4.970592 4.110786 -1.457648 H -0.814930 -0.396278 -2.329180
H -6.654361 -1.985658 1.067227 H -0.669593 1.350995 -2.536310
H -5.625814 1.915848 -0.536915 C 2.619837 0.869388 2.545300
H -0.854803 2.912492 -0.938399 O 2.849254 0.295872 1.463913
C -1.552740 -0.780755 -0.028330 O 1.464446 1.400557 2.848815
C -1.162684 0.627915 0.298645 C 3.664673 0.994717 3.595761
O -0.018632 1.086178 -0.175721 H 3.334528 0.486848 4.505393
O -1.359411 0.807347 1.695077 H 3.801082 2.046237 3.859148
C -0.884595 2.034787 2.211231 H 4.607245 0.568235 3.258422
H -1.385497 2.899768 1.751857 C -2.846857 -1.236325 0.329525
H -1.113929 2.028491 3.277225 N -2.089973 1.455318 -0.070678
H 0.199339 2.137720 2.071130 C -3.358906 1.070773 -0.399894
H -0.924592 -1.469042 1.290324 C -2.367806 3.585119 -1.100854
C -0.823716 -1.481936 -1.098032 C -4.694674 -2.802176 0.646651
C 0.495721 -1.958988 -0.924174 C -3.343867 -2.515689 0.665842
C -1.438722 -1.740945 -2.339447 C -5.180817 -0.550358 -0.015081
C 1.160888 -2.649033 -1.948907 C -3.659376 3.214360 -1.496923
H 0.907566 -2.018194 0.088481 C -5.627725 -1.817013 0.299399
C -0.764780 -2.389574 -3.361833 C -4.138260 1.968480 -1.152755
H -2.459892 -1.398751 -2.492026 C -1.616040 2.675498 -0.395408
C 0.543809 -2.851324 -3.172031 C -3.807778 -0.240961 -0.008649
H 2.144145 -3.068646 -1.759294 H -1.952977 4.558665 -1.335457
H -1.257974 -2.544150 -4.317647 H -5.034594 -3.790991 0.940405
H 1.054305 -3.391709 -3.963426 H -2.646059 -3.273822 1.004969
Rh 1.786388 0.101683 0.075042 H -5.905899 0.227850 -0.234319
H -4.275962 3.894421 -2.075697
a11’ H -6.690082 -2.036078 0.307254
E = -2978.48558502 H -5.121454 1.652296 -1.479575
G = -2977.94817302 H -0.605929 2.861371 -0.054661
Co 1.683574 0.057229 -0.167651 C -1.443326 -0.906922 0.407874
C 3.228373 -0.432831 -1.347773 C -1.131925 0.496526 0.836600
C 1.186405 0.357651 -2.092727 O 0.111538 0.964349 0.685791
C 2.014844 -0.801659 -2.010013 O -1.628507 0.655156 2.142161
C 3.204801 1.000699 -1.171685 C -1.685978 1.977524 2.665156
C 1.958661 1.489413 -1.619093 H -2.578371 2.506061 2.305939
C 1.728544 -2.117751 -2.626736 H -1.746792 1.877109 3.748387
C 4.293172 1.816693 -0.576045 H -0.798531 2.571199 2.416441
C 4.372536 -1.328045 -1.030817 H 0.834604 1.260796 2.067972
C 1.555907 2.921616 -1.613785 C -0.412191 -1.849180 0.297511
S72
C 0.908595 -1.599854 0.856076 C -3.647287 3.272318 -1.498261

C -0.593350 -3.102979 -0.376389 C -5.772451 -1.794366 0.032560
C 1.872224 -2.666010 0.877643 C -4.173190 2.031111 -1.202890
H 0.889590 -1.014611 1.774033 C -1.684618 2.674531 -0.284834
C 0.374243 -4.068809 -0.368312 C -3.935224 -0.212341 -0.093022
H -1.520320 -3.280659 -0.913259 H -1.924643 4.575763 -1.226329
C 1.628451 -3.867636 0.279141 H -5.226188 -3.795683 0.629124
H 2.815671 -2.479679 1.386551 H -2.844728 -3.287193 0.877604
H 0.193401 -5.003793 -0.892792 H -6.011807 0.270355 -0.445830
H 2.367913 -4.662671 0.291281 H -4.215793 3.975008 -2.099209
H -6.833438 -2.009577 -0.038923
b11’ H -5.141921 1.740953 -1.592209
E = -1706.51432891 H -0.692286 2.832633 0.122748
G = -1705.98029391 C -1.604468 -0.910285 0.470075
C 3.266274 -0.334779 -1.428787 C -1.320314 0.465413 0.990592
C 1.195869 0.353512 -2.211578 O -0.085087 0.943087 0.962009
C 2.082509 -0.775649 -2.111561 O -1.953257 0.595313 2.230279
C 3.177904 1.110671 -1.266887 C -1.964856 1.891712 2.817198
C 1.921948 1.538836 -1.766632 H -2.760918 2.511733 2.384559
C 1.868524 -2.125868 -2.677722 H -2.167099 1.746536 3.877750
C 4.228906 1.961591 -0.656342 H -1.006718 2.409678 2.704819
C 4.434382 -1.179552 -1.067700 H 0.678556 1.061870 2.344513
C 1.440647 2.940272 -1.850165 C -0.569889 -1.848062 0.334321
C -0.152748 0.341319 -2.837978 C 0.727718 -1.667322 0.971335
H 2.427974 -2.210458 -3.617450 C -0.720093 -3.033655 -0.461715
H 2.235837 -2.913112 -2.013462 C 1.700838 -2.719225 0.914528
H 0.817763 -2.326277 -2.892931 H 0.711594 -1.106140 1.903231
H 5.014956 2.182224 -1.387744 C 0.252521 -3.993764 -0.517460
H 3.828515 2.914941 -0.304012 H -1.630454 -3.161887 -1.040094
H 4.703802 1.458816 0.189958 C 1.483447 -3.854986 0.185993
H 4.905967 -0.830641 -0.145115 H 2.624702 -2.582127 1.473051
H 4.135189 -2.220880 -0.918072 H 0.092658 -4.873509 -1.136217
H 5.195171 -1.160098 -1.856969 H 2.229111 -4.643102 0.138679
H 0.350860 2.990023 -1.907384 Rh 1.618756 0.071155 -0.141479
H 1.768666 3.540702 -0.996506
H 1.829858 3.423911 -2.753990 c2’
H -0.076626 0.426080 -3.928536 E = -1245.09505383
H -0.689679 -0.585627 -2.613558 G = -1244.66868783
H -0.767168 1.175601 -2.487098 C 0.869387 -1.275410 -1.141844
C 2.474029 0.689340 2.873979 N 0.823886 0.244958 1.241528
O 2.806372 0.261507 1.754863 C 1.535315 -0.907868 1.213593
O 1.271938 1.120010 3.163126 C 2.101046 1.012478 3.107198
C 3.434411 0.741611 4.011023 C 0.449811 -3.487513 -2.017770
H 3.071107 0.108039 4.824058 C 0.493346 -2.108956 -2.200032
H 3.486470 1.757643 4.408627 C 1.167434 -3.213473 0.284238
H 4.423128 0.409491 3.701396 C -2.412933 -1.082359 0.330545
C -3.001494 -1.223913 0.276252 C -2.882325 0.993790 -0.637960
N -2.208092 1.467570 -0.001304 C 2.812143 -0.185273 3.118217
C -3.455562 1.108080 -0.420606 C 0.800449 -4.035291 -0.780040
C -2.372149 3.608662 -1.026840 C -2.740039 -0.396553 -0.916635
C -4.866306 -2.796466 0.401471 C -2.374175 -0.104397 1.375755
C -3.519789 -2.514365 0.524415 C 2.529528 -1.151265 2.161196
C -5.304406 -0.517710 -0.203591 C -2.619639 1.196066 0.779370
S73
C 1.109969 1.186672 2.153667 C 1.486193 0.147519 -2.328395

C -2.940434 -1.057758 -2.227330 C 2.876375 -1.920778 -1.070801
C -2.114450 -0.360898 2.811778 C -1.992550 -1.512601 -0.592259
C -2.249095 -2.546294 0.479206 C -2.288493 0.595032 -1.522692
C -2.711168 2.486248 1.500817 C 1.794058 -2.536766 3.183351
C -3.240919 2.055079 -1.607998 C 3.195204 -1.553991 -2.375997
C 1.194118 -1.827006 0.119676 C -1.801917 -0.729759 -1.785093
H 2.301754 1.797310 3.827496 C -2.743067 -0.705163 0.364154
H 0.176234 -4.139736 -2.841302 C 2.208714 -2.389485 1.866558
H 0.279767 -1.677861 -3.174451 C -2.915763 0.579421 -0.204806
H 1.411893 -3.651483 1.248965 C 0.031165 -0.988731 2.737103
H 3.586750 -0.357970 3.858423 C -1.258052 -1.240577 -3.066956
H 0.782393 -5.112294 -0.643058 C -3.268303 -1.183775 1.668104
H 3.087929 -2.081234 2.121535 C -1.644549 -2.946943 -0.422393
H 0.514145 2.095166 2.108554 C -3.617202 1.730660 0.416531
H -3.999437 -1.317087 -2.346266 C -2.335608 1.726442 -2.485213
H -2.367022 -1.983728 -2.305886 C 1.859572 -1.252297 -0.383170
H -2.673319 -0.408315 -3.063666 H 0.345154 -1.889186 4.659600
H -3.066928 -0.484339 3.339943 H 2.773253 -0.222638 -4.017419
H -1.587741 0.468531 3.289499 H 0.960605 0.963046 -2.824809
H -1.534759 -1.273253 2.967694 H 3.418163 -2.739210 -0.603417
H -1.688226 -2.808774 1.378239 H 2.329979 -3.201467 3.853370
H -1.738823 -2.986246 -0.382497 H 3.981196 -2.083346 -2.905526
H -3.233451 -3.023312 0.553151 H 3.076557 -2.930319 1.503834
H -2.346780 3.320287 0.896083 H -0.839754 -0.407862 3.030821
H -2.160608 2.471351 2.443821 H -2.067037 -1.724317 -3.626328
H -3.758500 2.701448 1.745453 H -0.474201 -1.986967 -2.917588
H -4.330047 2.176156 -1.630303 H -0.859237 -0.445314 -3.698893
H -2.921183 1.809460 -2.622516 H -4.242476 -1.665764 1.527955
H -2.814016 3.022178 -1.335644 H -3.416299 -0.367072 2.379185
H 1.136951 -0.236016 -1.341817 H -2.613321 -1.928647 2.127978
Rh -0.876510 0.368188 -0.098287 H -1.407211 -3.187064 0.617714
C 1.786513 3.747957 -2.014703 H -0.791395 -3.234311 -1.041422
H 2.776472 3.605880 -1.574402 H -2.489237 -3.580716 -0.715598
H 1.426957 4.754232 -1.787349 H -3.199920 2.686088 0.089101
H 1.862089 3.638205 -3.099139 H -3.585794 1.691181 1.508351
C 0.893579 2.757378 -1.476919 H -4.672835 1.727650 0.122929
N 0.172476 1.957499 -1.041619 H -3.305744 1.760767 -2.994289
C 5.889123 0.618390 -1.382891 H -1.569230 1.634276 -3.258072
H 6.187298 1.198387 -2.259078 H -2.198576 2.690428 -1.988498
H 6.075282 -0.437663 -1.590650 H 1.842295 1.067603 -0.289698
H 6.512516 0.922084 -0.539035 Rh -0.735648 0.140688 -0.074626
C 4.491091 0.836387 -1.084028 C -0.510436 4.346590 2.025138
N 3.363539 1.016027 -0.842982 H 0.052095 4.342428 2.961738
H -1.559280 4.553372 2.255355
TSc1’ H -0.132303 5.151114 1.389708
E = -1245.04214156 C -0.394367 3.072371 1.359076
G = -1244.61931356 N -0.321180 2.041660 0.822354
C 1.134130 -0.193385 -1.009137 C 4.945706 2.962573 0.123556
N 0.414950 -0.863853 1.458263 H 5.489373 2.664318 1.023935
C 1.507968 -1.538514 1.008096 H 4.809751 4.047380 0.128671
C 0.691876 -1.814469 3.635164 H 5.533809 2.684223 -0.755699
C 2.512881 -0.510451 -3.002794 C 3.671971 2.307970 0.080985
S74
N 2.626621 1.807051 0.077454 H -3.659946 -1.849187 2.949484

H -2.524248 3.500283 -0.324259
c3’ H -1.693462 3.456638 1.239638
E = -133.054629115 H -3.439268 3.670649 1.170011
G = -133.022925115 H -4.935845 1.591199 -1.500932
C -1.263330 0.000062 0.000027 H -3.787547 0.595343 -2.384941
H -1.627935 -0.613314 0.830363 H -3.364767 2.254932 -1.919767
H -1.628837 -0.412405 -0.945805 H 0.111296 -0.227077 -1.454609
H -1.627943 1.025696 0.116232 Rh -1.346266 0.128927 0.203963
C 0.161336 -0.000052 -0.000244 C 2.798755 0.563249 -0.951344
N 1.311106 -0.000027 0.000044 C 3.927176 0.880265 -0.052089
H 2.318938 0.000158 0.000203 N 2.802605 -0.620538 -1.539034
N 2.849940 -1.647993 -2.028708
TSc1’’ O 4.009005 1.932334 0.547799
E = -1603.22183737 O 4.790296 -0.136161 0.017063
G = -1602.74782537 C 5.952809 0.110608 0.840318
N 0.502443 -0.345119 1.182290 H 5.650168 0.337743 1.864510
C 0.982710 -1.583619 0.875639 H 6.536650 -0.805391 0.798379
C 2.284230 -0.011186 2.741544 H 6.522048 0.950496 0.440866
C -0.963664 -3.375691 -2.463179 C 1.742452 1.493476 -1.299581
C -1.137191 -2.025952 -2.176194 C 1.910780 2.886014 -1.237658
C 0.430355 -3.616207 -0.495924 C 0.907368 3.713907 -1.715745
C -2.843904 -0.512647 1.522339 H 2.837411 3.287519 -0.846557
C -3.352657 0.846643 -0.293622 C -0.400211 1.793712 -2.231920
C 2.765635 -1.289779 2.467604 C -0.260397 3.165947 -2.258341
C -0.194784 -4.171043 -1.610662 H 1.049871 4.790066 -1.699412
C -3.419899 -0.493979 0.181695 H -1.285510 1.283116 -2.605120
C -2.530562 0.856707 1.900847 H -1.034084 3.790116 -2.692000
C 2.115364 -2.076638 1.524774 N 0.562221 0.981815 -1.741140
C -2.809930 1.680851 0.779356
C 1.142562 0.420103 2.080917 c2_1
C -4.002695 -1.667732 -0.509842 E = -1389.45609897
C -2.032442 1.297399 3.227280 G = -1389.05405797
C -2.725873 -1.704509 2.392168 C -2.795207 -1.218936 0.334374
C -2.595959 3.145523 0.705479 C -2.357087 0.324436 -1.367098
C -3.871881 1.343927 -1.593026 C -2.616328 -1.079532 -1.083385
C 0.286964 -2.255096 -0.223731 C -2.625435 0.087263 0.943121
H 2.781092 0.647324 3.445134 C -2.438323 1.040346 -0.124638
H -1.428061 -3.814013 -3.341318 C -2.722841 -2.165594 -2.084488
H -1.743698 -1.417532 -2.846998 C -2.796070 0.403655 2.383308
H 1.020640 -4.253412 0.157417 C -3.103556 -2.475899 1.052463
H 3.650475 -1.665248 2.972825 C -2.407065 2.510535 0.023263
H -0.077793 -5.230016 -1.819030 C -2.168914 0.931182 -2.707371
H 2.497240 -3.059654 1.267650 H -3.769054 -2.274566 -2.394089
H 0.719423 1.405818 2.259803 H -2.403262 -3.129539 -1.682824
H -5.015725 -1.843883 -0.129199 H -2.141406 -1.951972 -2.982952
H -3.425559 -2.578428 -0.331002 H -3.860440 0.504761 2.624514
H -4.082178 -1.517385 -1.587603 H -2.314812 1.345115 2.657266
H -2.875186 1.427609 3.915707 H -2.394846 -0.384335 3.025609
H -1.515247 2.258194 3.173939 H -2.756404 -2.455168 2.086851
H -1.361630 0.565304 3.684407 H -2.677677 -3.350699 0.556807
H -1.925456 -1.596880 3.127710 H -4.190892 -2.616463 1.077704
H -2.549629 -2.614799 1.814113 H -1.871637 2.991307 -0.797737
S75
H -1.983000 2.833485 0.976760 H -2.704906 -3.008096 -1.572332

H -3.440556 2.877972 -0.005265 H -2.281339 -1.886913 -2.880536
H -3.122763 1.322470 -3.079232 H -3.750920 0.659461 2.695634
H -1.811638 0.201160 -3.435576 H -2.243291 1.565540 2.672495
H -1.456343 1.758740 -2.677952 H -2.242457 -0.159839 3.077076
C 1.041644 1.063422 0.522146 H -2.787743 -2.267505 2.166516
C 0.696470 2.387394 -0.119002 H -2.939903 -3.176245 0.651128
N 0.868625 1.084990 1.875577 H -4.314007 -2.278980 1.290930
N 0.687647 1.031086 2.988010 H -1.718523 3.103210 -0.829293
O 0.598285 2.516590 -1.319538 H -1.677937 2.962346 0.947165
O 0.547344 3.345507 0.792691 H -3.213896 3.079031 0.097584
C 0.331929 4.684284 0.274876 H -3.097103 1.348956 -3.067001
H 0.154404 5.304759 1.149047 H -1.756060 0.249593 -3.378033
H 1.222904 5.013115 -0.260070 H -1.440310 1.841014 -2.680831
H -0.524377 4.701152 -0.400399 C 0.927097 0.924642 0.170467
C 2.378132 0.454691 0.171501 C 0.798413 2.303812 -0.389730
C 3.041709 0.792094 -1.010964 N 0.955082 1.210470 2.009306
C 4.070489 -0.934191 0.836775 N 0.622952 1.325558 3.065736
C 4.286040 0.214435 -1.243065 O 0.667438 2.397233 -1.596389
H 2.606450 1.486550 -1.720222 O 0.870105 3.296047 0.480732
C 4.814722 -0.670334 -0.309452 C 0.826996 4.632943 -0.091767
H 4.455500 -1.605315 1.602501 H 0.847177 5.308059 0.759013
H 4.841365 0.469626 -2.141203 H 1.696081 4.783148 -0.731916
H 5.786644 -1.129833 -0.451866 H -0.085935 4.762647 -0.674863
N 2.876357 -0.386670 1.086800 C 2.298094 0.355465 0.017300
Rh -0.816149 -0.445157 -0.074254 C 2.968261 0.468695 -1.206461
C 2.081923 -2.017798 -3.483891 C 4.034480 -0.808885 0.955778
H 2.326443 -1.202099 -4.169170 C 4.227624 -0.113567 -1.318792
H 1.601978 -2.819746 -4.049752 H 2.515480 0.995497 -2.039945
H 3.007856 -2.401700 -3.048492 C 4.777424 -0.767295 -0.222516
C 1.208087 -1.542839 -2.441464 H 4.440081 -1.278285 1.850088
N 0.512631 -1.150668 -1.598012 H 4.780299 -0.030524 -2.250171
C 1.557569 -2.973521 3.129522 H 5.765161 -1.213056 -0.264790
H 2.099688 -3.805739 2.673854 N 2.817812 -0.273381 1.082562
H 0.932872 -3.361848 3.937177 Rh -0.767341 -0.372713 -0.041964
H 2.279976 -2.264796 3.544769 C 1.690958 -2.732310 -3.348082
C 0.758802 -2.297231 2.142230 H 1.567743 -2.251118 -4.321403
N 0.132533 -1.725630 1.348709 H 1.337080 -3.763591 -3.419213
H 2.753894 -2.743948 -3.094250
TSc1_1 C 0.954150 -2.015241 -2.338524
E = -1389.43775195 N 0.369798 -1.431313 -1.522085
G = -1389.03862595 C 1.363197 -2.953574 3.312259
C -2.838429 -1.045334 0.404689 H 1.903762 -3.797008 2.875946
C -2.308816 0.437290 -1.316782 H 0.672314 -3.335420 4.067462
C -2.691228 -0.938022 -1.000470 H 2.081150 -2.285010 3.795896
C -2.546348 0.259274 0.991674 C 0.653980 -2.231728 2.288003
C -2.319259 1.183867 -0.087750 N 0.105180 -1.626561 1.463211
C -2.901432 -2.019302 -1.991958
C -2.689297 0.599381 2.429565
C -3.225120 -2.256564 1.166013
C -2.204512 2.655114 0.039969
C -2.133954 0.997942 -2.678512
H -3.945334 -2.010162 -2.326100
S76

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Supporting Information

Mechanistic Study of Cp*CoIII/RhIII-Catalyzed Directed C-H Functionalization

Shuanglin Qu*, Christopher J. Cramer

Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing

1. Discussions of the roles of the solvent TFE..........................................................S1

1. Discussions of the roles of the solvent TFE

Figure S3. Comparisons of TFE and methanol to act as H-transfer shuttle.

1 6.6 2.8 8.9 11.0

2 14.6 11.2 17.7 19.1

3 8.4 4.8 11.9 8.4

4 8.1 1.4 8.2 9.4

Figure S10. Comparisons of transition states of steps metal-carbene formation (TSb3/b3’),

3. Energies (Hartree) and Cartesian coordinates of all the structures

SCF energies in gas phase (E at M06-L/BSI level). Frequency-corrected Gibbs energies at

a1 (singlet) H -0.918616 3.279034 0.301899

H 1.270806 2.854538 2.036410

N -0.247169 1.442737 -0.303494 TSa1

H 2.515019 2.188468 3.279928 H 2.838475 -2.154314 1.288884

H 3.599071 0.307061 1.691181 H 1.914289 1.978801 -2.827443

C -2.257190 0.052082 -2.623305 H 1.451420 1.494293 4.291782

C 1.774497 -2.548323 -2.743661 C 2.006676 1.276801 -1.616202

H 2.716758 -3.564429 -2.102318 C 1.898137 -2.223087 -2.614930

N -1.254888 -1.102070 -0.514577 C -2.541973 1.389022 1.392028

H 1.307363 -4.358005 1.424147 C 2.777937 0.392881 2.521555

C -1.060272 -1.826347 0.486806 C -2.751985 0.638250 1.515073

H 1.915485 2.601898 1.914509 C 0.499998 -0.140073 3.596290

N -1.020433 -1.235393 -0.379312 C -2.973335 1.387119 0.694638

H -5.766628 0.106058 1.633142 H 5.865920 -0.396327 -1.031724

H -1.424385 1.614837 -2.703961 Co -2.089353 -0.270467 0.213472

C 1.376549 0.667897 0.670516 C -1.107724 -1.822156 3.348262

C 3.826098 -1.066537 -0.738385 H -3.264880 0.873917 -2.066043

C -3.040063 0.389987 -1.158142 O -0.273695 -0.301151 -1.110411

G = -728.780723549 H -4.699602 1.385015 2.151446

C 0.873551 -2.578771 -3.527649 H 2.444640 -2.436224 4.161688

H 2.516775 -1.120731 3.260041

H -6.429613 -2.438507 1.004088 H -3.570034 -0.847178 3.093507

E = -623.681954192 H -0.105039 -1.234438 4.287392

C -3.304818 2.504561 0.914029 H 2.962902 2.952095 -1.825356

C -3.074118 2.321113 0.089848 C 2.893679 3.903787 -0.383462

H 4.219341 2.635747 1.045493 TSb11

H 1.526863 -2.902807 1.649560 C 1.870614 -2.560162 -1.148935

H 1.347806 2.987700 -1.938835 b16

C -1.523296 -2.568562 1.196070

E = -1458.89577343 C 3.835520 -0.216358 0.369961

H -3.782569 -1.309328 -1.641457 C 2.862231 1.141060 0.297405

H 1.279640 -0.922870 -3.108312 H 2.790752 1.668031 1.856305

H -3.865406 -3.068830 -2.713700 C -3.417873 -1.258633 -2.807304

Rh 0.476288 -0.477053 -0.021897 C -0.388311 1.215348 -0.423966

H 4.557814 -2.033372 0.204555 C 1.816115 -0.846865 2.881730

C -4.417549 -0.824326 -0.135900 C -5.181582 -0.435049 -0.342126

H 2.451834 -0.816478 -3.365540 C 1.541066 3.037592 0.838863

C -3.940828 -1.334238 1.778306 H 0.180216 4.175115 0.479449

O 0.104988 -1.031295 -0.560272 H 4.158616 -0.663634 -1.313669

H -0.000040 0.000328 -0.342632

C -4.296894 -2.196500 1.194189 H 0.127190 -2.550698 1.547517

H 2.317681 3.804938 -2.073356 E = -3207.57954512

H -5.040557 0.593470 2.611604 H -5.339188 0.137052 2.129478

H 0.309176 5.838370 -1.864513 H 3.126485 -1.610066 -2.991322