Supporting information for: A Computational and

Experimental Study of the Mechanism of Hydrogen

Generation from Water by a Molecular
Molybdenum-Oxo Electrocatalyst.
Eric J. Sundstrom, Xinzheng Yang, V. Sara Thoi, Hemamala I. Karunadasa,,
Christopher J. Chang,,, Jeffrey R. Long,, and Martin Head-Gordon,,
Department of Chemistry, University of California, Berkeley, California 94720, Chemical
Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, Howard
Hughes Medical Institute, University of California, Berkeley, California 94720, and Materials
Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720
E-mail: mhg@cchem.berkeley.edu

Cyclic Voltammetry
Aqueous electrochemical experiments were conducted under a N2 atmosphere in a 1.0 M buffered
potassium acetate or phosphate solutions at ambient temperature and carried out using BASis
Epsilon potentiostat. All voltammetry experiments used a glassy carbon disk working electrode
(3.0 mm diameter), a platinum wire counter electrode, and a Ag/AgCl reference electrode (BASi).
All potentials were converted to SHE by adding 0.198 V to the measured potentials.
To

whom correspondence should be addressed

of California, Berkeley
CSD, Lawrence Berkeley National Laboratory
Howard Hughes Medical Institute
MSD, Lawrence Berkeley National Laboratory
University

S1

Crystal Structure Determination

The crystal was coated with Paratone-N oil, attached to a Kapton loop, transferred to a Siemens
SMART APEX diffractometer, and cooled in a nitrogen stream. A full hemisphere of data was
collected, and the unit-cell parameters were refined against all data. The crystal did not show
significant decay during data collection. Data were integrated and corrected for Lorentz and polarization effects using SAINT 7.07b, and were corrected for absorption effects using SADABS 2.10.
The space-group assignment was based upon systematic absences, E-statistics, agreement factors
for equivalent reflections, and successful refinement of the structure. The structure was solved by
direct methods and expanded through successive difference Fourier maps. It was refined against
all data using the SHELXTL 5.0 software package. Hydrogen atoms were inserted at idealized
positions and refined using a riding model with an isotropic thermal parameter 1.2 times that of
the attached carbon atom (or 1.5 times for terminal methyl groups). Thermal parameters for all
non-hydrogen atoms were refined anisotropically, except for the disordered atoms in the triflate
counter ions and the acetonitrile molecules.

Figure 1: A crystal structure of [(PY5Me2 )Mo(CH3 CN)]2+ in which an acetonitrile has displaced
the triflate of [(PY5Me2 )Mo(CF3 SO3 )]1+ demonstrating the lability of the triflate.

S2

Table 1: Crystallographic dataa for [(PY5Me2 )Mo(MeCN)](CF3 SO3 )2 MeCN

Identification code

hk216a

Empirical formula

C73 H50 F12 Mo2 N16 O12 S4

Formula weight

1891.41

Temperature

100(2) K

Wavelength

1.54178

Crystal system, space group

Monoclinic, P21 /n

Unit cell dimensions

a = 12.4356(6) = 90
b = 15.7501(8) = 90.681(2)
c = 20.2185(10)

= 90

Volume

3959.8(3) 3

Z, Calculated density

2, 1.586 mg/m3

Absorption coefficient

4.448 mm1

F(000)

1904

Crystal size

0.35 0.20 0.18 mm

Theta range for data collection

3.56 to 68.16

Limiting indices

14 h 12, 16 k 18, 24 l 21

Reflections collected / unique

26907 / 7239 [Rint = 0.0139]

Completeness to theta = 68.16

91.7%

Absorption correction

Empirical

Max. and min. transmission

0.7530 and 0.4802

Refinement method

Full-matrix least-squares on F 2

Data / restraints / parameters

6642 / 0 / 522

Goodness-of-fit on F2

2.139

Final R indices [I > 2sigma(I)]b

R1 = 0.0794, wR2 = 0.3049

R indices (all data)

R1 = 0.0816, wR2 = 0.3253

Largest diff. peak and hole

1.916 and 1.404e /3

Obtained with HELIOS multilayer mirror monochromated Cu K ( = 1.5418) radiation

R1 = ||Fo | Fc ||/ |Fo |, wR2 = {[w(Fo2 Fo2 )2 ]/ [w(Fo2 )2 ]}1/2

S3

Table 2: Absolute energies with three functionals at the TZV-P/6-311G** basis of all species and
Gvib
(T =298.15K) = Htranslation + Hrotational + Hvibrational (298.15K) (Stranslation + Srotational +
Svibrational ) (B3LYP/TZV-P/6-311G**) in Hartrees.
Species
A
B
C
Multiplicity
1
2
2
4
B3LYP -5,446.783781 -0.259024 -0.583680 -0.620252
BP86 -5,447.167265 -0.274416 -0.574846 -0.584205
B97 -5,446.712850 -0.235381 -0.585440 -0.621088
Gvib
0.435545
0.432399 0.445109 0.445458
(T =298.15K)
D
E
Species
Multiplicity
1
3
1
3
B3LYP -0.855330 -0.865037 -1.165465 -1.176327
BP86 -0.862506 -0.870186 -1.154347 -1.166211
B97 -0.836189 -0.848002 -1.164639 -1.174553
Gvib
0.441349 0.443420 0.454983 0.452959
(T =298.15K)
F
G
H2
Species
Multiplicity
3
2
4
1
B3LYP -1.166247 -1.003094 -0.979054

BP86 -1.140344 -1.026417 -0.998338 -1.177465

B97 -1.157474 -0.967223 -0.946157

vib
G(T =298.15K) 0.455456 0.437805 0.436528 0.020908
H
I
Species
Multiplicity
2
4
2
4
B3LYP -1.431907 -1.396265 -1.423501 -1.396995
BP86 -1.442940 -1.401435 -1.431334 -1.403241
B97 -1.399619 -1.379520 -1.411031 -1.383765
vib
G(T =298.15K) 0.452446 0.448278 0.453949 0.450067
J
Species
Multiplicity
2
B3LYP -1.740281
BP86 -1.736175
B97 -1.736108
vib
G(T =298.15K) 0.458366
Species
I + H2 O
Multiplicity
2
B3LYP -78.278236
BP86 -77.894752
B97 -78.349167
vib
G(T =298.15K) 0.474128

H2 O
1

-76.447789

0.001867

H
I
2
-1.791604
-1.408120
-1.862535
0.449972

I + H2 O
C + H2 O
F
A
2
1
-78.247847
-1.509342
-77.864363
-1.125859
-78.318778
-1.563033
0.470645
0.453172

S4

I
C
2
-1.778098
-1.394615
-1.849030
0.449405

E
F
3
-1.492102
-1.108618
-1.580273
0.452786

Table 3: LOBA populations for E and H. H has an extra electron.

E
0.94, 0.89, 0.83, 0.67

H
0.91, 0.69, 0.73, 0.53, 0.55

(a) A

(b) B

Figure 2: LOBA diagrams for species A and B. Each set of shapes (i.e. blue circles) represents
a single molecular orbital. The y-axis is the LOBA population value for the atom given on the
x-axis. For A three molecular orbitals are shared between Mo and O, in both the alpha (up spin)
and beta (down spin) space; these are the 6 electrons making up the triple bond. For B one of the
orbitals in the alpha space is missing thus 2.5 bond order. In both figures only orbitals involved in
bonding are shown.

S5

LOBA
It is important to note that in the LOBA of H two orbitals in the -space as shown in the article
are below the threshold (0.60) used by Thom et al. 1 to define when to subtract one from the atomic
number while calculating oxidation state. Despite the choice made in that paper, allowing 0.50
to be considered localized could also be justified from the thresholding done within the previous
work. If 0.50 is chosen though a difficulty arises when analyzing I because in this case both
bonding orbitals are greater than 0.5 and would be considered localized resulting in an oxidation
state of +1 for the metal hydride. This is not to say that the analysis is broken but is more an
indication of the fact that this method is quite new and needs to be used carefully with systems for
which it was not previously applied.
The full citation for the Q-Chem package, citation 46 in the main text, appears below. 2

References
[1] Thom, A. J. W.; Sundstrom, E. J.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2009, 11,
11297304.
[2] Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.;
Slipchenko, L. V.; Levchenko, S. V.; ONeill, D. P.; DiStasio, R. a.; Lochan, R. C.; Wang, T.;
Beran, G. J. O.; Besley, N. a.; Herbert, J. M.; Lin, C. Y.; Van Voorhis, T.; Chien, S. H.;
Sodt, A.; Steele, R. P.; Rassolov, V. a.; Maslen, P. E.; Korambath, P. P.; Adamson, R. D.;
Austin, B.; Baker, J.; Byrd, E. F. C.; Dachsel, H.; Doerksen, R. J.; Dreuw, A.; Dunietz, B. D.;
Dutoi, A. D.; Furlani, T. R.; Gwaltney, S. R.; Heyden, A.; Hirata, S.; Hsu, C.-P.; Kedziora, G.;
Khalliulin, R. Z.; Klunzinger, P.; Lee, A. M.; Lee, M. S.; Liang, W.; Lotan, I.; Nair, N.; Peters, B.; Proynov, E. I.; Pieniazek, P. a.; Rhee, Y. M.; Ritchie, J.; Rosta, E.; Sherrill, C. D.; Simmonett, A. C.; Subotnik, J. E.; Woodcock, H. L.; Zhang, W.; Bell, A. T.; Chakraborty, A. K.;
Chipman, D. M.; Keil, F. J.; Warshel, A.; Hehre, W. J.; Schaefer, H. F.; Kong, J.; Krylov, A. I.;
Gill, P. M. W.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2006, 8, 317291.

S6

(a) A

(b) B

(d) D

(f) F

(c) C

(e) E

(g) G

(i) I

(h) H

(j) J

Figure 3: Geometries of all species.

S7

Coordinates
1A

Mo 5.044688 2.025969 5.284556

O 5.319497 2.167317 6.917428
N 3.367020 3.439597 5.065120
N 6.601461 3.395126 4.532686
N 6.595162 0.540621 4.781849
N 3.373754 0.586685 5.326967
C 2.278171 3.191806 4.294667
N 4.650963 1.815490 2.941437
C 2.216404 1.854957 3.500362
C 2.294267 0.672956 4.510360
C 7.371146 3.126213 3.448459
C 2.369905 5.485107 5.861009
H 2.444170 6.351985 6.508209
C 1.230207 4.117729 4.255803
H 0.366137 3.949965 3.630449
C 7.357065 0.607412 3.661569
C 8.161473 1.690985 1.528823
H 8.050417 2.518738 0.826423
H 8.034635 0.761987 0.970580
H 9.182633 1.713558 1.912427
C 1.266276 -0.270266 4.616787
H 0.411405 -0.233219 3.958563
C 0.870062 1.781110 2.746070
H 0.785108 0.850256 2.182976
H 0.768194 2.607136 2.040393
S8

H 0.029779 1.829161 3.440357

C 8.339627 -0.361688 3.431610
H 8.938370 -0.340098 2.533521
C 5.491344 1.647368 0.711542
H 6.315615 1.596274 0.016815
C 3.127531 1.673044 1.106551
H 2.121078 1.641598 0.718242
C 5.699855 1.751127 2.088451
C 6.860024 4.499747 5.270243
H 6.251075 4.637857 6.153072
C 7.135179 1.794015 2.678991
C 3.380679 1.777526 2.476009
C 1.316043 -1.269783 5.585976
H 0.511139 -1.994047 5.662219
C 8.373927 4.025040 3.069199
H 8.981478 3.840679 2.195815
C 6.845531 -0.425550 5.695587
H 6.245523 -0.400415 6.594641
C 4.193646 1.608430 0.219670
H 4.014427 1.527997 -0.848090
C 8.577368 -1.368585 4.364578
H 9.345320 -2.112680 4.178001
C 7.827672 -1.389071 5.535641
H 7.988264 -2.131967 6.309066
C 7.860879 5.405844 4.960202
H 8.027108 6.267649 5.597020
C 3.405109 -0.369976 6.283396

S9

H 4.260924 -0.356648 6.944070

C 2.400365 -1.307601 6.456041
H 2.477514 -2.044246 7.248059
C 8.621921 5.172174 3.819956
H 9.405913 5.860088 3.519330
C 1.271300 5.271501 5.035700
H 0.450046 5.980480 5.001905
C 3.393399 4.552078 5.834879
H 4.262032 4.675529 6.466723
2B

Mo 5.030414 2.016971 5.200569

O 5.315848 2.167315 6.879582
N 3.362434 3.427804 5.098291
N 6.612374 3.385867 4.557959
N 6.607300 0.554180 4.804411
N 3.372047 0.598466 5.349349
C 2.287831 3.201406 4.297381
N 4.655964 1.820408 2.969221
C 2.219236 1.857916 3.514086
C 2.301916 0.667339 4.514435
C 7.363530 3.135516 3.453334
C 2.389961 5.496667 5.859242
H 2.460874 6.360574 6.511307
C 1.270842 4.159874 4.214468
H 0.422624 4.010120 3.562547
C 7.351248 0.601244 3.667927
C 8.171417 1.694133 1.551170
S10

H 8.062314 2.521580 0.848218

H 8.044756 0.767532 0.989156
H 9.189783 1.715507 1.944540
C 1.300593 -0.308284 4.588805
H 0.457210 -0.285670 3.914591
C 0.868595 1.786430 2.770386
H 0.780407 0.856502 2.206472
H 0.766793 2.610374 2.062420
H 0.034089 1.837493 3.472698
C 8.295285 -0.401038 3.415060
H 8.875216 -0.395676 2.503931
C 5.493014 1.640893 0.725270
H 6.320908 1.586806 0.033818
C 3.130689 1.667978 1.120025
H 2.121775 1.634712 0.736021
C 5.706410 1.750530 2.095632
C 6.871862 4.488727 5.298156
H 6.289861 4.587861 6.205155
C 7.137560 1.795921 2.692710
C 3.377336 1.777836 2.484858
C 1.357878 -1.315240 5.549449
H 0.572572 -2.062664 5.602743
C 8.326345 4.066035 3.044439
H 8.914823 3.897289 2.154491
C 6.860462 -0.409608 5.720521
H 6.288120 -0.343488 6.636542
C 4.194415 1.599007 0.223802

S11

H 4.015296 1.513908 -0.842819

C 8.524376 -1.413717 4.343405
H 9.264137 -2.181687 4.140533
C 7.806388 -1.403130 5.536641
H 7.968913 -2.145652 6.310474
C 7.835193 5.422803 4.958401
H 8.002260 6.284408 5.595808
C 3.403161 -0.357770 6.306658
H 4.241916 -0.306338 6.988585
C 2.423006 -1.324907 6.446708
H 2.499901 -2.063013 7.237826
C 8.564335 5.218386 3.789631
H 9.318964 5.929162 3.467857
C 1.317712 5.316421 4.989044
H 0.519592 6.049123 4.923115
C 3.385587 4.535321 5.875918
H 4.231558 4.615610 6.545984
2C

N 3.324714 3.410668 5.111354

C 2.246549 3.197322 4.317600
C 2.349027 5.451536 5.939792
H 2.425142 6.305214 6.604234
C 1.209389 4.136101 4.285579
H 0.351364 3.995451 3.644770
C 1.258798 5.271726 5.093012
H 0.449647 5.994699 5.063479
C 3.357590 4.501274 5.909528
S12

H 4.226106 4.592750 6.550033

N 6.625286 3.368303 4.507165
C 7.390652 3.098767 3.421392
C 6.895847 4.455323 5.261910
H 6.287586 4.580855 6.148066
C 8.408229 3.983867 3.051365
H 9.016755 3.798389 2.178360
C 7.907579 5.353657 4.959194
H 8.087153 6.207214 5.603461
C 8.666385 5.121227 3.815954
H 9.459165 5.802917 3.524223
N 6.661074 0.582162 4.809973
C 2.260240 0.673364 4.489289
C 1.229569 -0.266821 4.593922
H 0.356415 -0.206965 3.961222
C 1.306925 -1.298642 5.528529
H 0.502615 -2.023562 5.604940
C 3.419439 -0.426952 6.197282
H 4.305760 -0.442428 6.818062
C 2.421284 -1.374838 6.359191
H 2.523471 -2.148406 7.112311
N 3.354277 0.566912 5.282869
C 7.374265 0.591133 3.657823
C 8.340478 -0.394404 3.429977
H 8.900448 -0.422441 2.506731
C 6.959033 -0.317968 5.773000
H 6.414920 -0.207774 6.702572

S13

C 8.611064 -1.354038 4.404854

H 9.362357 -2.115976 4.222493
C 7.926568 -1.298411 5.615605
H 8.131612 -1.993841 6.422072
N 4.638062 1.815379 2.929761
C 5.472737 1.626352 0.702973
H 6.292997 1.558430 0.004948
C 3.106811 1.694373 1.104381
H 2.100133 1.679589 0.715803
C 5.692545 1.731957 2.077544
C 3.358784 1.795307 2.473306
C 4.171969 1.610075 0.216085
H 3.988688 1.531588 -0.851146
C 2.188772 1.873589 3.499005
C 0.845066 1.815202 2.738821
H 0.753197 0.888609 2.169557
H 0.749339 2.648111 2.040040
H 0.004503 1.864398 3.432984
C 8.150359 1.647272 1.500164
H 8.045996 2.475475 0.796710
H 8.011333 0.717474 0.945655
H 9.173368 1.658264 1.879448
C 7.135070 1.764422 2.658426
H 4.633343 2.187198 7.656240
Mo 5.012208 2.000924 5.111485
O 5.335943 2.089502 6.989600
4C

S14

N 3.326952 3.409371 5.112622

C 2.257362 3.197186 4.307071
C 2.395691 5.488050 5.879764
H 2.481307 6.356018 6.524171
C 1.239945 4.154022 4.246019
H 0.381536 4.014644 3.605140
C 1.310702 5.308922 5.026698
H 0.516435 6.047083 4.973947
C 3.380019 4.510766 5.891314
H 4.238373 4.581829 6.548369
N 6.673883 3.339746 4.572780
C 7.384457 3.121460 3.439492
C 6.963826 4.391001 5.366523
H 6.418347 4.435067 6.301391
C 8.356438 4.046101 3.048648
H 8.927192 3.906593 2.141934
C 7.929513 5.331835 5.037355
H 8.132589 6.161397 5.705555
C 8.620882 5.165073 3.841223
H 9.377828 5.879265 3.532127
N 6.671568 0.584844 4.806589
C 2.262942 0.669486 4.521445
C 1.250434 -0.289474 4.621392
H 0.392031 -0.263607 3.966363
C 1.326739 -1.297449 5.583864
H 0.536780 -2.038719 5.654540
C 3.390146 -0.353899 6.304000

S15

H 4.247210 -0.309880 6.965131

C 2.411592 -1.325203 6.455263
H 2.501220 -2.072927 7.235542
N 3.332349 0.601329 5.351779
C 7.378671 0.604932 3.650536
C 8.341562 -0.380114 3.416118
H 8.907705 -0.399478 2.496240
C 6.959033 -0.320366 5.764641
H 6.418828 -0.203281 6.696294
C 8.601995 -1.352555 4.383791
H 9.351716 -2.114791 4.195444
C 7.916412 -1.310369 5.593968
H 8.117755 -2.017413 6.391131
N 4.637696 1.812308 2.931964
C 5.470358 1.630339 0.704447
H 6.290227 1.574614 0.004481
C 3.103832 1.659462 1.111605
H 2.096159 1.625816 0.725984
C 5.691066 1.743012 2.078294
C 3.358408 1.772775 2.479264
C 4.168304 1.588325 0.220717
H 3.983838 1.500586 -0.845436
C 2.191457 1.857056 3.512465
C 0.843550 1.790032 2.761221
H 0.748744 0.857627 2.202091
H 0.744842 2.613485 2.051929
H 0.007208 1.847745 3.460392

S16

C 8.154318 1.690722 1.507526

H 8.036152 2.516726 0.803867
H 8.031247 0.760173 0.950617
H 9.176307 1.719743 1.889686
C 7.134793 1.789928 2.663331
H 4.660693 2.216652 7.677903
Mo 5.014145 1.996662 5.096292
O 5.373374 2.164922 7.021385
1D

Mo 5.008235 1.997117 5.052958

O 5.359084 2.173633 6.990216
H 4.599850 2.197140 7.594624
N 3.360737 3.407621 5.083664
C 2.268287 3.190863 4.302950
C 3.388577 4.498806 5.886071
C 2.381173 5.447626 5.914940
C 1.234481 4.134562 4.268578
C 1.287099 5.273917 5.068228
H 4.260069 4.581037 6.523386
H 2.460808 6.301863 6.578838
H 0.374185 3.988943 3.631044
H 0.481568 6.000680 5.036719
N 6.634951 3.346735 4.548148
C 7.381192 3.114470 3.436586
C 6.941287 4.399156 5.341299
C 8.376325 4.024987 3.060816
C 7.934946 5.313797 5.035041
S17

C 8.649705 5.139278 3.850971

H 6.370449 4.464259 6.258996
H 8.956758 3.871846 2.162143
H 8.136812 6.140109 5.708255
H 9.421993 5.841871 3.554004
N 6.628000 0.576633 4.785383
C 7.370261 0.608273 3.647722
C 6.931504 -0.326527 5.746341
C 8.352127 -0.365195 3.427003
C 8.619699 -1.331187 4.394310
C 7.913736 -1.290851 5.595590
H 6.368513 -0.227498 6.665753
H 8.926454 -0.374812 2.511750
H 9.381522 -2.083801 4.217014
H 8.113389 -1.991045 6.399715
N 3.369951 0.606960 5.327410
C 2.280074 0.677241 4.515744
C 3.403328 -0.335869 6.300268
C 1.257886 -0.272504 4.633043
C 1.318191 -1.263797 5.609841
C 2.407734 -1.280413 6.479674
H 4.270061 -0.301637 6.948451
H 0.400554 -0.245247 3.976087
H 0.521891 -1.996478 5.693978
H 2.492598 -2.012020 7.276185
N 4.643155 1.815715 2.938391
C 5.695397 1.743630 2.069187

S18

C 3.360224 1.776369 2.469391

C 5.472558 1.633100 0.698810
C 3.110061 1.666566 1.103440
C 4.171363 1.594472 0.206633
H 6.295808 1.576748 0.002305
H 2.100462 1.635448 0.721516
H 3.987594 1.509049 -0.859498
C 2.203094 1.857766 3.503546
C 0.853495 1.788299 2.757561
H 0.761594 0.856025 2.197141
H 0.751982 2.613794 2.050535
H 0.019106 1.842100 3.459338
C 8.153490 1.686253 1.506215
C 7.131474 1.787931 2.658397
H 8.037468 2.513457 0.803181
H 8.027551 0.755343 0.949980
H 9.174764 1.712596 1.890432
3D

Mo 5.007584 1.997316 5.053425

O 5.372430 2.170016 7.001330
H 4.608140 2.216906 7.597004
N 3.357642 3.401330 5.084642
C 2.268718 3.186583 4.296986
C 3.375671 4.483147 5.900571
C 2.364416 5.427305 5.932885
C 1.231492 4.126614 4.266476
C 1.276118 5.258852 5.076723
S19

H 4.243868 4.560646 6.543450

H 2.436544 6.275055 6.605897
H 0.374768 3.984255 3.623287
H 0.469083 5.983935 5.046434
N 6.636960 3.344195 4.544780
C 7.380252 3.114212 3.430576
C 6.953174 4.386007 5.347878
C 8.380243 4.021196 3.059390
C 7.952049 5.296427 5.046199
C 8.661555 5.127851 3.857684
H 6.384694 4.444397 6.267725
H 8.958343 3.871595 2.158542
H 8.161560 6.115748 5.725562
H 9.436407 5.828867 3.563699
N 6.630627 0.581084 4.782837
C 7.367901 0.609284 3.641380
C 6.942918 -0.312786 5.749662
C 8.351489 -0.362606 3.421659
C 8.625695 -1.322281 4.393587
C 7.926905 -1.275318 5.599294
H 6.383934 -0.206295 6.671003
H 8.921973 -0.376544 2.503977
H 9.387599 -2.074849 4.216505
H 8.133360 -1.969787 6.406653
N 3.367286 0.610860 5.326771
C 2.280857 0.676333 4.509489
C 3.391536 -0.316920 6.314487

S20

C 1.255339 -0.269090 4.632598

C 1.308360 -1.248852 5.621377
C 2.391956 -1.255795 6.499651
H 4.254827 -0.273998 6.967155
H 0.401352 -0.247729 3.970945
H 0.510870 -1.979834 5.708705
H 2.469347 -1.977082 7.306252
N 4.641197 1.813264 2.916165
C 5.693244 1.744771 2.055941
C 3.361594 1.773811 2.455442
C 5.472688 1.636652 0.682766
C 3.109083 1.665037 1.087765
C 4.171719 1.596627 0.193932
H 6.295618 1.582747 -0.014174
H 2.099931 1.632825 0.705047
H 3.988022 1.512560 -0.872634
C 2.205796 1.854576 3.493361
C 0.856624 1.784395 2.746439
H 0.764675 0.851416 2.186936
H 0.754670 2.609754 2.039163
H 0.022224 1.838456 3.447870
C 8.151089 1.686732 1.497896
C 7.128684 1.788622 2.649848
H 8.037754 2.515501 0.796086
H 8.024314 0.756670 0.940241
H 9.171909 1.710537 1.883019
1E

S21

Mo 0.002260 0.000039 -0.810869

O 0.033685 0.000121 -3.091942
H 0.839338 0.000179 -3.635148
H -0.727317 0.000113 -3.695690
N -1.686521 -1.417368 -0.702341
C -1.789648 -2.464906 -1.550219
C -2.619388 -1.263672 0.270329
C -2.785429 -3.425496 -1.466183
C -3.645515 -2.204777 0.412457
C -3.728830 -3.296176 -0.450750
H -1.039283 -2.520277 -2.330115
H -2.815360 -4.245138 -2.175732
H -4.390196 -2.103480 1.188199
H -4.525195 -4.024111 -0.331879
N 1.674565 -1.407271 -0.700473
C 2.613785 -1.257202 0.269083
C 1.782837 -2.450300 -1.557105
C 3.650591 -2.189379 0.394552
C 2.786943 -3.401296 -1.485090
C 3.738286 -3.273744 -0.475328
H 1.029704 -2.507087 -2.334213
H 4.397888 -2.086078 1.167717
H 2.817884 -4.215133 -2.201362
H 4.539653 -3.997435 -0.366470
N -1.686621 1.417309 -0.702250
C -1.789821 2.464900 -1.550054
C -2.619472 1.263487 0.270412

S22

C -2.785658 3.425427 -1.465932

C -3.645638 2.204531 0.412640
C -3.729029 3.295987 -0.450485
H -1.039471 2.520373 -2.329956
H -2.815645 4.245120 -2.175421
H -4.390286 2.103140 1.188404
H -4.525425 4.023876 -0.331541
N 1.674466 1.407461 -0.700355
C 1.782655 2.450569 -1.556901
C 2.613702 1.257378 0.269187
C 2.786691 3.401633 -1.484819
C 3.650449 2.189619 0.394710
C 3.738056 3.274062 -0.475082
H 1.029510 2.507367 -2.333997
H 2.817566 4.215530 -2.201024
H 4.397769 2.086312 1.167847
H 4.539374 3.997798 -0.366177
N -0.009129 -0.000041 1.314269
C 1.176935 -0.000037 1.983901
C -1.193596 -0.000100 1.984832
C 1.190344 -0.000093 3.379695
C -1.208604 -0.000168 3.380261
C -0.008900 -0.000162 4.080404
H 2.116231 -0.000088 3.934034
H -2.134837 -0.000228 3.934206
H -0.008596 -0.000211 5.165949
C 2.512590 0.000041 1.178090

S23

C 3.700230 -0.000008 2.166589

H 4.650274 0.000143 1.629877
H 3.681682 0.882913 2.808142
H 3.681826 -0.883126 2.807877
C -2.524163 -0.000116 1.173738
C -3.716312 -0.000161 2.157790
H -4.664871 -0.000399 1.617954
H -3.699250 -0.882051 2.800601
H -3.699544 0.881936 2.800325
3E

Mo 0.004151 -0.013718 -0.787711

O 0.062436 -0.007240 -3.082545
H 0.889113 -0.034071 -3.592453
H -0.675958 -0.062364 -3.711150
N -1.677251 -1.441390 -0.682124
C -1.797571 -2.482059 -1.535565
C -2.614291 -1.271103 0.285217
C -2.813893 -3.421994 -1.462188
C -3.646843 -2.204700 0.430786
C -3.749661 -3.288071 -0.440579
H -1.038748 -2.554914 -2.305590
H -2.858313 -4.235844 -2.177640
H -4.387234 -2.099803 1.210007
H -4.555488 -4.005743 -0.323067
N 1.655237 -1.429363 -0.678617
C 2.605356 -1.266436 0.281086
C 1.777691 -2.463922 -1.545392
S24

C 3.653014 -2.187814 0.397240

C 2.804914 -3.390310 -1.493927
C 3.757464 -3.260103 -0.484954
H 1.011456 -2.537965 -2.307757
H 4.399921 -2.081413 1.170361
H 2.846003 -4.195919 -2.219015
H 4.569985 -3.972497 -0.385842
N -1.674086 1.414283 -0.698833
C -1.792379 2.442397 -1.568145
C -2.612080 1.259783 0.270266
C -2.806195 3.385853 -1.507023
C -3.641695 2.198197 0.403433
C -3.741614 3.269688 -0.482851
H -1.035524 2.500048 -2.341176
H -2.849159 4.189032 -2.234523
H -4.382522 2.105606 1.183902
H -4.545386 3.991195 -0.375360
N 1.655952 1.397617 -0.692487
C 1.778113 2.425637 -1.567792
C 2.605935 1.244943 0.269447
C 2.802895 3.354883 -1.521229
C 3.651844 2.168938 0.379400
C 3.755069 3.234803 -0.510562
H 1.014628 2.490524 -2.333604
H 2.843140 4.154593 -2.252886
H 4.398554 2.069214 1.153681
H 4.566395 3.949209 -0.416660

S25

N -0.012886 -0.001331 1.333504

C 1.175540 0.000833 1.999661
C -1.198402 0.005295 2.001661
C 1.186900 0.011416 3.395163
C -1.211583 0.017247 3.396541
C -0.011773 0.019785 4.096611
H 2.113794 0.012914 3.947738
H -2.138722 0.023236 3.948945
H -0.011034 0.027457 5.182115
C 2.506130 -0.006414 1.188291
C 3.695417 -0.002396 2.174082
H 4.644061 -0.005496 1.635528
H 3.678758 0.884434 2.810330
H 3.677340 -0.882679 2.819453
C -2.521504 -0.000011 1.182640
C -3.717312 0.007047 2.162146
H -4.663934 0.004422 1.619267
H -3.702548 -0.870603 2.810845
H -3.701398 0.893204 2.799074
3F

Mo 0.000311 -0.097466 -0.997719

O 0.004968 0.728928 -2.793149
H 0.002897 0.189185 -3.596654
H -0.000389 -1.256278 -2.135650
N -1.783450 -1.468775 -0.748107
C -1.976291 -2.516483 -1.588904
C -2.728115 -1.219444 0.195980
S26

C -3.084278 -3.347389 -1.547867

C -3.872548 -2.020057 0.278456
C -4.060554 -3.089745 -0.593653
H -1.207350 -2.681946 -2.329723
H -3.170635 -4.164838 -2.255161
H -4.633260 -1.821132 1.017570
H -4.953911 -3.702214 -0.521790
N 1.791052 -1.459349 -0.753559
C 2.731022 -1.212396 0.195836
C 1.991827 -2.499960 -1.601243
C 3.876860 -2.010937 0.279368
C 3.102295 -3.327563 -1.560555
C 4.072190 -3.074471 -0.598648
H 1.227451 -2.662135 -2.347534
H 4.633249 -1.814907 1.023653
H 3.195207 -4.139259 -2.273619
H 4.966545 -3.685359 -0.525760
N -1.667960 1.391458 -0.697049
C -1.745406 2.466518 -1.510938
C -2.502498 1.296274 0.364281
C -2.607160 3.529060 -1.277226
C -3.371935 2.349127 0.665218
C -3.417820 3.480438 -0.149612
H -1.104021 2.425987 -2.380690
H -2.632341 4.366066 -1.966348
H -4.029603 2.302454 1.520214
H -4.094685 4.294598 0.090484

S27

N 1.662426 1.398240 -0.690379

C 1.736342 2.476202 -1.500600
C 2.497353 1.302031 0.370497
C 2.594914 3.540601 -1.263504
C 3.364098 2.356231 0.674483
C 3.406387 3.490395 -0.136566
H 1.095481 2.436696 -2.370736
H 2.617251 4.380079 -1.949710
H 4.022340 2.308539 1.528971
H 4.081103 4.305633 0.105913
N -0.001116 -0.147896 1.279131
C 1.176976 -0.223915 1.949638
C -1.179839 -0.224125 1.948505
C 1.194013 -0.465360 3.325153
C -1.198169 -0.464739 3.324136
C -0.002402 -0.604704 4.013485
H 2.121297 -0.544534 3.870508
H -2.125949 -0.543230 3.868747
H -0.002908 -0.802909 5.080852
C 2.509892 -0.026777 1.175002
C 3.680038 0.021800 2.185967
H 4.624642 0.216233 1.675577
H 3.528979 0.812361 2.923095
H 3.781993 -0.920722 2.725415
C -2.512222 -0.030453 1.172026
C -3.683787 0.017271 2.181382
H -4.628136 0.208953 1.669483

S28

H -3.784508 -0.924640 2.722129

H -3.535381 0.809353 2.917433
2G

Mo 5.004527 1.995308 5.037590

O 5.370782 2.175055 7.045651
H 4.561164 2.216768 7.577512
N 3.390982 3.403075 5.090778
C 2.291412 3.195202 4.302583
C 3.426685 4.508197 5.883109
C 2.450216 5.485476 5.870142
C 1.292043 4.171384 4.232422
C 1.363276 5.330794 5.004435
H 4.279342 4.561893 6.548681
H 2.540859 6.347142 6.524501
H 0.434954 4.031496 3.587901
H 0.578297 6.078555 4.945874
N 6.610495 3.345301 4.563313
C 7.361192 3.122638 3.445018
C 6.908660 4.404655 5.357125
C 8.321126 4.063574 3.055835
C 7.867196 5.346750 5.031739
C 8.571055 5.193166 3.834361
H 6.360664 4.435561 6.290920
H 8.897871 3.918438 2.152552
H 8.058493 6.177673 5.703753
H 9.319501 5.916604 3.525043
N 6.603001 0.581206 4.797864
S29

C 7.348955 0.605164 3.654158

C 6.896090 -0.335899 5.755002
C 8.291510 -0.401904 3.419430
C 8.532720 -1.391312 4.372011
C 7.838567 -1.332945 5.583285
H 6.358113 -0.205207 6.685862
H 8.861028 -0.417201 2.500320
H 9.267591 -2.167667 4.181244
H 8.025409 -2.043362 6.382716
N 3.401121 0.610226 5.334990
C 2.303737 0.667419 4.518752
C 3.442591 -0.341062 6.306815
C 1.315981 -0.318486 4.612379
C 1.395626 -1.328428 5.571259
C 2.477540 -1.318336 6.456448
H 4.289300 -0.268801 6.978177
H 0.461503 -0.301211 3.950093
H 0.620026 -2.085308 5.637013
H 2.573052 -2.053594 7.249648
N 4.648523 1.819538 2.980701
C 5.698963 1.747662 2.080313
C 3.355765 1.774808 2.484078
C 5.470503 1.638991 0.717241
C 3.112474 1.665397 1.122266
C 4.167926 1.596067 0.210545
H 6.299307 1.585452 0.024539
H 2.098282 1.632180 0.747874

S30

H 3.983900 1.510977 -0.855217

C 2.209433 1.855244 3.521566
C 0.850979 1.786064 2.795595
H 0.756951 0.855156 2.233263
H 0.744923 2.610236 2.087753
H 0.025646 1.839568 3.509740
C 8.163046 1.693232 1.535307
C 7.128328 1.792354 2.674054
H 8.047420 2.519394 0.830935
H 8.039033 0.763825 0.976191
H 9.181027 1.721063 1.931194
2H

Mo -0.003267 -0.000220 -0.743237

O 0.023567 0.106499 -3.099710
H 0.889561 -0.041941 -3.513554
H -0.621798 -0.410330 -3.609537
N -1.626606 -1.422955 -0.649487
C -1.736013 -2.509446 -1.458864
C -2.597655 -1.227879 0.295374
C -2.744161 -3.450558 -1.363907
C -3.631060 -2.159571 0.445607
C -3.716098 -3.279695 -0.377817
H -0.957041 -2.620428 -2.203981
H -2.761402 -4.295800 -2.044170
H -4.390489 -2.019213 1.201239
H -4.526263 -3.991105 -0.255566
N 1.630729 -1.407038 -0.731962
S31

C 2.586604 -1.276284 0.236423

C 1.778429 -2.399177 -1.648433
C 3.619098 -2.215330 0.332613
C 2.798713 -3.332197 -1.620028
C 3.732150 -3.256915 -0.586330
H 1.027224 -2.431841 -2.429247
H 4.357746 -2.139964 1.117784
H 2.849300 -4.102756 -2.382278
H 4.538403 -3.978278 -0.502389
N -1.646882 1.417165 -0.723875
C -1.784462 2.407856 -1.639069
C -2.585517 1.298529 0.256925
C -2.784551 3.363466 -1.588611
C -3.596067 2.259195 0.377060
C -3.698128 3.305729 -0.537268
H -1.055228 2.409400 -2.439618
H -2.835499 4.135023 -2.349638
H -4.323785 2.197502 1.173493
H -4.486811 4.044645 -0.437308
N 1.609526 1.425720 -0.658241
C 1.715548 2.505285 -1.478323
C 2.573873 1.244668 0.295655
C 2.711112 3.458656 -1.374172
C 3.593240 2.190467 0.454182
C 3.670751 3.308676 -0.372245
H 0.953475 2.588197 -2.243163
H 2.728618 4.298128 -2.061559

S32

H 4.345551 2.063565 1.219411

H 4.467504 4.033699 -0.241808
N -0.007378 -0.005461 1.299960
C 1.182841 -0.041245 1.993916
C -1.194339 0.026186 1.998628
C 1.190188 -0.059372 3.384256
C -1.197857 0.017821 3.389382
C -0.002813 -0.028739 4.100639
H 2.122463 -0.092976 3.928900
H -2.128510 0.044806 3.937235
H -0.000804 -0.038503 5.185203
C 2.496920 -0.039208 1.170471
C 3.699398 -0.060994 2.137908
H 4.642327 -0.048041 1.587870
H 3.684998 0.805792 2.800729
H 3.684299 -0.957573 2.760661
C -2.509121 0.050001 1.178046
C -3.710524 0.077824 2.146904
H -4.654108 0.089367 1.597742
H -3.710446 -0.797818 2.798094
H -3.679253 0.965031 2.782257
4H

Mo 0.030051 0.043525 -0.763853

O 0.021320 0.093584 -3.087724
H 0.785796 -0.265995 -3.568098
H -0.777060 -0.203041 -3.555269
N -1.700564 -1.333161 -0.728554
S33

C -1.847594 -2.371173 -1.596623

C -2.608341 -1.216806 0.303144
C -2.812060 -3.345776 -1.487227
C -3.580943 -2.208060 0.488461
C -3.695818 -3.279780 -0.389647
H -1.136577 -2.400603 -2.417900
H -2.871021 -4.141177 -2.222245
H -4.274078 -2.143943 1.316067
H -4.458687 -4.035744 -0.237553
N 1.629354 -1.390852 -0.670866
C 2.612486 -1.227672 0.263675
C 1.726774 -2.433301 -1.536984
C 3.676598 -2.135172 0.323866
C 2.764164 -3.346860 -1.528639
C 3.762960 -3.203215 -0.565311
H 0.913642 -2.534688 -2.246299
H 4.450223 -2.021577 1.069539
H 2.775616 -4.158196 -2.248860
H 4.587609 -3.905524 -0.501238
N -1.640926 1.476358 -0.667861
C -1.766843 2.488171 -1.558258
C -2.617673 1.286056 0.264259
C -2.822350 3.382392 -1.560482
C -3.706475 2.165811 0.310499
C -3.812536 3.224279 -0.589143
H -0.974934 2.571126 -2.293577
H -2.859260 4.180886 -2.293725

S34

H -4.482738 2.041355 1.051255

H -4.654024 3.907398 -0.530849
N 1.685093 1.422474 -0.667825
C 1.837738 2.441548 -1.554348
C 2.623211 1.268938 0.313306
C 2.859215 3.368696 -1.487696
C 3.656265 2.204714 0.448554
C 3.780030 3.267409 -0.440901
H 1.093334 2.496182 -2.340157
H 2.919275 4.160099 -2.227331
H 4.378808 2.109835 1.246668
H 4.580821 3.990334 -0.324911
N -0.000169 0.036328 1.336936
C 1.194812 -0.006961 2.023676
C -1.201632 0.006396 2.016614
C 1.200981 -0.049029 3.407056
C -1.206757 -0.082865 3.402472
C -0.007790 -0.093319 4.116923
H 2.127204 -0.061534 3.961952
H -2.135873 -0.121167 3.951634
H -0.010057 -0.130405 5.200711
C 2.517180 0.004800 1.207589
C 3.713030 -0.019797 2.183046
H 4.660282 0.006029 1.641529
H 3.687292 0.842081 2.852035
H 3.698105 -0.922903 2.796023
C -2.517668 0.041076 1.194127

S35

C -3.714949 0.063524 2.169585

H -4.660404 0.043136 1.624876
H -3.700117 -0.804270 2.829502
H -3.693134 0.960075 2.793548

2H
I

Mo 0.025748 -0.016354 -1.016009

H 0.247521 0.152598 -2.884544
H 0.746707 0.924841 -2.570872
O -0.478783 -0.894921 -2.567533
N 1.465307 1.654311 -0.396539
C 1.370044 2.857857 -0.997874
C 2.535755 1.387772 0.380095
C 2.340964 3.840907 -0.886018
C 3.566080 2.327167 0.513407
C 3.474135 3.560537 -0.126395
H 0.480588 3.018219 -1.593042
H 2.209265 4.793331 -1.387823
H 4.439583 2.112547 1.112324
H 4.272142 4.289223 -0.022125
N -1.767524 1.228270 -0.935008
C -2.613288 1.210819 0.128244
C -2.003669 2.103761 -1.942723
C -3.619994 2.179316 0.234945
C -3.013394 3.051890 -1.912621
C -3.819727 3.114371 -0.778854
H -1.336622 2.019594 -2.792083
H -4.270217 2.211640 1.097040
S36

H -3.151097 3.723878 -2.752995

H -4.604337 3.858811 -0.687041
N 1.822944 -1.233981 -0.905559
C 2.022154 -2.176723 -1.862621
C 2.711882 -1.137017 0.114481
C 3.067022 -3.084162 -1.825674
C 3.775074 -2.044772 0.211260
C 3.956242 -3.030840 -0.754517
H 1.286782 -2.161953 -2.659922
H 3.173192 -3.814378 -2.621099
H 4.475451 -1.994532 1.032116
H 4.781733 -3.730756 -0.671754
N -1.476830 -1.657699 -0.271949
C -1.437426 -2.858236 -0.873347
C -2.553137 -1.314655 0.454249
C -2.468284 -3.783000 -0.775840
C -3.648917 -2.179753 0.564397
C -3.604820 -3.427051 -0.054534
H -0.558478 -3.055189 -1.472057
H -2.382814 -4.746273 -1.267010
H -4.531859 -1.898391 1.121202
H -4.448491 -4.105528 0.028815
N 0.018364 0.018550 1.261882
C -1.149347 0.074030 1.953734
C 1.203668 -0.047548 1.926993
C -1.152182 0.063599 3.351151
C 1.230842 -0.105474 3.322463

S37

C 0.045574 -0.042944 4.041044

H -2.074206 0.127621 3.908092
H 2.162601 -0.186093 3.860261
H 0.056885 -0.071764 5.126280
C -2.488355 0.059664 1.171285
C -3.669021 0.155003 2.163180
H -4.620783 0.161204 1.629835
H -3.678276 -0.699231 2.842475
H -3.617157 1.067042 2.761883
C 2.539452 0.030037 1.128250
C 3.729263 0.013190 2.113634
H 4.675605 0.070454 1.573593
H 3.684879 0.860354 2.800758
H 3.743547 -0.904799 2.704236

4H
I

Mo 0.101127 0.357694 -1.159081

H 1.434969 1.717472 -2.859779
H -0.590073 -0.689491 -2.320370
O 0.503242 1.466065 -2.765789
N -1.605644 -1.693815 -0.365954
C -1.566678 -2.887185 -0.965761
C -2.603377 -1.401995 0.471436
C -2.522781 -3.875682 -0.750777
C -3.620021 -2.333516 0.734123
C -3.571907 -3.583150 0.116685
H -0.739676 -3.040715 -1.653620
H -2.449899 -4.834702 -1.253324
S38

H -4.438401 -2.116211 1.406474

H -4.350444 -4.314181 0.314428
N 1.830255 -0.991052 -1.197951
C 2.492587 -1.283684 -0.052727
C 1.958053 -1.794784 -2.279242
C 3.200297 -2.487450 0.045178
C 2.688640 -2.974110 -2.251970
C 3.289859 -3.344247 -1.051534
H 1.433620 -1.461697 -3.166298
H 3.696714 -2.764286 0.964453
H 2.766238 -3.585698 -3.144329
H 3.842281 -4.275263 -0.967973
N -1.864170 1.357093 -0.920035
C -2.122623 2.260060 -1.896987
C -2.799107 1.104685 0.032523
C -3.309934 2.971940 -1.975349
C -4.010717 1.809355 -0.000217
C -4.272100 2.744181 -0.999690
H -1.323178 2.381721 -2.621489
H -3.463339 3.680198 -2.782314
H -4.770194 1.641444 0.747537
H -5.218597 3.276471 -1.008026
N 1.804392 1.771249 -0.175957
C 1.968610 3.013604 -0.665997
C 2.817585 1.177870 0.482331
C 3.154106 3.726559 -0.530014
C 4.054212 1.817571 0.622097

S39

C 4.222870 3.105235 0.112630

H 1.119990 3.420475 -1.205795
H 3.236078 4.731993 -0.929063
H 4.882811 1.333236 1.121383
H 5.177042 3.611963 0.221588
N -0.004879 -0.054561 1.188002
C 1.170911 -0.068148 1.864111
C -1.171153 0.168872 1.853723
C 1.214314 0.166657 3.241965
C -1.154777 0.479391 3.217388
C 0.043655 0.471534 3.918157
H 2.143840 0.135512 3.790147
H -2.063151 0.706974 3.752602
H 0.061092 0.691842 4.981103
C 2.513461 -0.222318 1.085904
C 3.645837 -0.600554 2.072551
H 4.572936 -0.809871 1.535169
H 3.854483 0.211339 2.770096
H 3.383622 -1.485848 2.656936
C -2.547447 0.011919 1.122905
C -3.679481 0.097543 2.174443
H -4.649391 -0.100548 1.718587
H -3.533284 -0.647796 2.958895
H -3.732490 1.085554 2.636794
2I

Mo -0.027778 0.100813 -0.988341

O 0.571017 1.101790 -2.629099
S40

H 0.226222 0.725219 -3.448502

H -0.680320 -0.656168 -2.356766
N -1.541124 -1.490919 -0.523930
C -1.497143 -2.677016 -1.174221
C -2.573576 -1.250934 0.316395
C -2.471687 -3.652129 -1.053774
C -3.607549 -2.187575 0.458648
C -3.565707 -3.394094 -0.230515
H -0.643561 -2.822533 -1.820368
H -2.374325 -4.582187 -1.603226
H -4.447494 -1.988225 1.107916
H -4.367304 -4.117303 -0.117070
N 1.678967 -1.255705 -0.990334
C 2.516839 -1.342221 0.074314
C 1.877299 -2.078943 -2.048123
C 3.465779 -2.372427 0.133270
C 2.837437 -3.077175 -2.069540
C 3.624272 -3.254257 -0.933324
H 1.214876 -1.908622 -2.888104
H 4.101926 -2.492592 0.998006
H 2.948076 -3.704866 -2.947347
H 4.363186 -4.047641 -0.879480
N -1.739485 1.408327 -0.813963
C -1.890187 2.411977 -1.719775
C -2.661605 1.284839 0.176587
C -2.909316 3.344380 -1.658723
C -3.705816 2.212458 0.292343

S41

C -3.835026 3.255113 -0.619589

H -1.135166 2.419312 -2.496805
H -2.970434 4.122287 -2.412704
H -4.431967 2.133080 1.088210
H -4.645347 3.970482 -0.521983
N 1.621143 1.584731 -0.303869
C 1.700546 2.799038 -0.878018
C 2.628174 1.162252 0.486804
C 2.777503 3.655547 -0.692253
C 3.756550 1.963852 0.696124
C 3.833347 3.222442 0.103175
H 0.879289 3.062627 -1.528711
H 2.783836 4.629559 -1.169536
H 4.578333 1.623873 1.310009
H 4.706268 3.847606 0.265182
N -0.040248 -0.061989 1.277634
C 1.127486 -0.177486 1.956930
C -1.215809 0.064262 1.942570
C 1.135599 -0.170322 3.355148
C -1.238002 0.125508 3.338088
C -0.053346 -0.001595 4.049119
H 2.053470 -0.284865 3.910648
H -2.162742 0.257246 3.878476
H -0.057519 0.024912 5.134596
C 2.461620 -0.227899 1.163269
C 3.630887 -0.447515 2.149692
H 4.581007 -0.498422 1.615951

S42

H 3.701365 0.371313 2.867083

H 3.508941 -1.378330 2.708363
C -2.543549 0.065996 1.131445
C -3.736536 0.079311 2.112209
H -4.682286 0.053992 1.568661
H -3.708910 -0.783575 2.780554
H -3.734627 0.982989 2.724510
4I

Mo 0.000425 -0.113288 -1.005529

O 0.005568 0.774549 -2.823298
H 0.000873 0.183631 -3.587884
H -0.000521 -1.270405 -2.227613
N -1.795361 -1.489559 -0.764941
C -1.967161 -2.563553 -1.572438
C -2.739955 -1.227267 0.175162
C -3.059552 -3.412533 -1.508471
C -3.870255 -2.050003 0.280630
C -4.039609 -3.145635 -0.559234
H -1.190174 -2.723644 -2.305978
H -3.133054 -4.249525 -2.194295
H -4.633041 -1.841679 1.015008
H -4.922271 -3.771411 -0.469091
N 1.802074 -1.481558 -0.768970
C 2.743220 -1.220156 0.174729
C 1.981545 -2.548976 -1.583408
C 3.876443 -2.039050 0.278989
C 3.077635 -3.393389 -1.521647
S43

C 4.052994 -3.128822 -0.566997

H 1.207671 -2.707522 -2.320594
H 4.635951 -1.832198 1.017156
H 3.157249 -4.225309 -2.212936
H 4.937792 -3.751686 -0.477584
N -1.652979 1.377452 -0.716929
C -1.694280 2.482660 -1.501221
C -2.486302 1.297720 0.351597
C -2.492004 3.579267 -1.222130
C -3.292485 2.388060 0.695116
C -3.293434 3.543605 -0.083294
H -1.074814 2.423765 -2.385405
H -2.483869 4.433837 -1.890251
H -3.941360 2.343701 1.557171
H -3.929122 4.381640 0.185168
N 1.647919 1.383471 -0.710023
C 1.685812 2.491530 -1.490416
C 2.481111 1.302921 0.358582
C 2.479762 3.589802 -1.207261
C 3.284139 2.394453 0.705737
C 3.281477 3.552675 -0.068618
H 1.067628 2.433899 -2.375491
H 2.468858 4.446693 -1.872361
H 3.933261 2.349025 1.567550
H 3.914611 4.391728 0.202668
N -0.001189 -0.170287 1.175831
C 1.185928 -0.223756 1.899124

S44

C -1.189030 -0.223282 1.897899

C 1.191328 -0.443945 3.266509
C -1.196019 -0.442905 3.265332
C -0.002740 -0.588757 3.975827
H 2.122235 -0.504763 3.809936
H -2.127531 -0.502827 3.807824
H -0.003346 -0.782040 5.042344
C 2.519740 -0.028129 1.140474
C 3.693470 0.026126 2.144756
H 4.635538 0.228374 1.630053
H 3.535662 0.811642 2.884470
H 3.796722 -0.915605 2.685117
C -2.522112 -0.031215 1.137117
C -3.697397 0.022790 2.139591
H -4.639640 0.218455 1.622651
H -3.797355 -0.916710 2.684378
H -3.543904 0.812525 2.875748

2I
C + H2 O

Mo -0.006079 -0.018186 -0.920558

H 0.586691 -0.050698 -3.445907
H -0.874901 1.089685 -2.278616
H -0.441331 1.131109 -3.088977
H -0.156736 0.693190 -4.891941
O 0.524118 -0.799095 -2.494520
O 0.382661 0.938930 -4.121783
N 1.797816 1.217257 -0.723397
C 2.074658 2.149535 -1.669160
S45

C 2.566191 1.167737 0.395923

C 3.039842 3.131889 -1.506467
C 3.515884 2.169772 0.635047
C 3.747661 3.168886 -0.308148
H 1.499243 2.078361 -2.585920
H 3.216869 3.849720 -2.300317
H 4.096674 2.177532 1.545911
H 4.486428 3.940355 -0.114162
N -1.402259 1.667905 -0.159149
C -2.493442 1.378543 0.578657
C -1.230159 2.924659 -0.616250
C -3.473591 2.354019 0.805175
C -2.144534 3.944179 -0.399622
C -3.304574 3.643884 0.308968
H -0.326963 3.101255 -1.185788
H -4.366327 2.124675 1.368889
H -1.951189 4.937992 -0.788522
H -4.063922 4.399412 0.486138
N 1.443138 -1.677486 -0.220115
C 1.408073 -2.853086 -0.872511
C 2.506746 -1.379436 0.548316
C 2.432122 -3.787026 -0.799867
C 3.594481 -2.256522 0.634985
C 3.558812 -3.471178 -0.045857
H 0.537780 -3.021988 -1.491048
H 2.348877 -4.726110 -1.336173
H 4.466669 -2.007019 1.222921

S46

H 4.398751 -4.156261 0.018452

N -1.831379 -1.191797 -0.892017
C -2.030103 -2.070049 -1.909503
C -2.753692 -1.120908 0.101318
C -3.109430 -2.934333 -1.966532
C -3.857619 -1.984754 0.098947
C -4.041016 -2.902997 -0.930781
H -1.263731 -2.036740 -2.676221
H -3.210757 -3.614113 -2.806163
H -4.589447 -1.952154 0.892723
H -4.898685 -3.568149 -0.923137
N -0.063277 -0.093012 1.402120
C -1.261026 -0.225766 2.026887
C 1.086214 -0.113611 2.118676
C -1.321497 -0.445255 3.405375
C 1.061888 -0.276867 3.507043
C -0.151243 -0.463385 4.152326
H -2.265195 -0.586017 3.909640
H 1.972018 -0.272233 4.087419
H -0.186852 -0.614225 5.226939
C -2.571061 -0.038908 1.203827
C -3.783663 -0.090396 2.159344
H -4.714146 0.063822 1.610506
H -3.854706 -1.057964 2.659410
H -3.712900 0.683865 2.925652
C 2.432776 -0.055491 1.353977
C 3.600414 -0.023103 2.366379

S47

H 4.558647 0.048343 1.848929

H 3.520180 0.831874 3.041259
H 3.618317 -0.930129 2.973056

2I
C

Mo 0.025748 -0.016354 -1.016009

H 0.247521 0.152598 -2.884544
H 0.746707 0.924841 -2.570872
O -0.478783 -0.894921 -2.567533
N 1.465307 1.654311 -0.396539
C 1.370044 2.857857 -0.997874
C 2.535755 1.387772 0.380095
C 2.340964 3.840907 -0.886018
C 3.566080 2.327167 0.513407
C 3.474135 3.560537 -0.126395
H 0.480588 3.018219 -1.593042
H 2.209265 4.793331 -1.387823
H 4.439583 2.112547 1.112324
H 4.272142 4.289223 -0.022125
N -1.767524 1.228270 -0.935008
C -2.613288 1.210819 0.128244
C -2.003669 2.103761 -1.942723
C -3.619994 2.179316 0.234945
C -3.013394 3.051890 -1.912621
C -3.819727 3.114371 -0.778854
H -1.336622 2.019594 -2.792083
H -4.270217 2.211640 1.097040
H -3.151097 3.723878 -2.752995
S48

H -4.604337 3.858811 -0.687041

N 1.822944 -1.233981 -0.905559
C 2.022154 -2.176723 -1.862621
C 2.711882 -1.137017 0.114481
C 3.067022 -3.084162 -1.825674
C 3.775074 -2.044772 0.211260
C 3.956242 -3.030840 -0.754517
H 1.286782 -2.161953 -2.659922
H 3.173192 -3.814378 -2.621099
H 4.475451 -1.994532 1.032116
H 4.781733 -3.730756 -0.671754
N -1.476830 -1.657699 -0.271949
C -1.437426 -2.858236 -0.873347
C -2.553137 -1.314655 0.454249
C -2.468284 -3.783000 -0.775840
C -3.648917 -2.179753 0.564397
C -3.604820 -3.427051 -0.054534
H -0.558478 -3.055189 -1.472057
H -2.382814 -4.746273 -1.267010
H -4.531859 -1.898391 1.121202
H -4.448491 -4.105528 0.028815
N 0.018364 0.018550 1.261882
C -1.149347 0.074030 1.953734
C 1.203668 -0.047548 1.926993
C -1.152182 0.063599 3.351151
C 1.230842 -0.105474 3.322463
C 0.045574 -0.042944 4.041044

S49

H -2.074206 0.127621 3.908092

H 2.162601 -0.186093 3.860261
H 0.056885 -0.071764 5.126280
C -2.488355 0.059664 1.171285
C -3.669021 0.155003 2.163180
H -4.620783 0.161204 1.629835
H -3.678276 -0.699231 2.842475
H -3.617157 1.067042 2.761883
C 2.539452 0.030037 1.128250
C 3.729263 0.013190 2.113634
H 4.675605 0.070454 1.573593
H 3.684879 0.860354 2.800758
H 3.743547 -0.904799 2.704236

4I
C

Mo 0.101127 0.357694 -1.159081

H 1.434969 1.717472 -2.859779
H -0.590073 -0.689491 -2.320370
O 0.503242 1.466065 -2.765789
N -1.605644 -1.693815 -0.365954
C -1.566678 -2.887185 -0.965761
C -2.603377 -1.401995 0.471436
C -2.522781 -3.875682 -0.750777
C -3.620021 -2.333516 0.734123
C -3.571907 -3.583150 0.116685
H -0.739676 -3.040715 -1.653620
H -2.449899 -4.834702 -1.253324
H -4.438401 -2.116211 1.406474
S50

H -4.350444 -4.314181 0.314428

N 1.830255 -0.991052 -1.197951
C 2.492587 -1.283684 -0.052727
C 1.958053 -1.794784 -2.279242
C 3.200297 -2.487450 0.045178
C 2.688640 -2.974110 -2.251970
C 3.289859 -3.344247 -1.051534
H 1.433620 -1.461697 -3.166298
H 3.696714 -2.764286 0.964453
H 2.766238 -3.585698 -3.144329
H 3.842281 -4.275263 -0.967973
N -1.864170 1.357093 -0.920035
C -2.122623 2.260060 -1.896987
C -2.799107 1.104685 0.032523
C -3.309934 2.971940 -1.975349
C -4.010717 1.809355 -0.000217
C -4.272100 2.744181 -0.999690
H -1.323178 2.381721 -2.621489
H -3.463339 3.680198 -2.782314
H -4.770194 1.641444 0.747537
H -5.218597 3.276471 -1.008026
N 1.804392 1.771249 -0.175957
C 1.968610 3.013604 -0.665997
C 2.817585 1.177870 0.482331
C 3.154106 3.726559 -0.530014
C 4.054212 1.817571 0.622097
C 4.222870 3.105235 0.112630

S51

H 1.119990 3.420475 -1.205795

H 3.236078 4.731993 -0.929063
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S52

H -1.032525 -0.321125 -2.203524

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S53

C -3.826577 3.300610 -0.523036

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S54

H 3.664289 0.449088 2.855015

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S55