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Electronic supplementary material

The role of the host-guest interactions in the relative stability of compressed

encapsulated homodimers and heterodimers of amides and carboxylic acids

Demeter Tzeli,1,* Ioannis D. Petsalakis,1 Giannoula Theodorakopoulos1,*

Dariush Ajami2 and Julius Rebek, Jr.2

1 Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation,

48 Vassileos Constantinou Ave., Athens 116 35, Greece.

2 Skaggs Institute for Chemical Biology & Department of Chemistry,

The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, USA

Analysis of the many-body interaction energy terms

Table 1S: Energetics of the Calculated Structures.

Table 2S. Selected distances in Å, angles and dihedral angles in degrees of the Calculated Structures at the M06-2X/6-

31G(d,p), ωB97-XD/6-31G(d,p) and ONIOM(M06-2X/6-31G(d,p):PM6) levels of theory.

Table 2S: Geometries of the Calculated Structures.

* Corresponding author, Tel: +30-210-7273-800 e-mail: dtzeli@eie.gr, ithe@eie.gr

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Analysis of the many-body interaction energy terms

The BSSE-corrected interaction energies (∆E), deformation terms (D), the BSSE-corrected two- (∆2E) and three-body

(∆3E) terms are:

∑∑ +−=∆i

Xi

ixxXXji

xxXX i

ji

ji

ji

jiDXEXXEE )(....)( ...

.........

)()(... ixXi

xXXX XEXED i

i

i

jii−=

}{ )()()(),( ......

......

......

......

2 21

21

21

21

21

21

21

21 jxxXXi

xxXXji

xxXXji

xxXX XEXEXXEBSSEXXE +−=∆

}{}{ )()()(

)()()()(),(......

2......

2......

2

......

......

......

......

......

3

21

21

21

21

21

21

21

21

21

21

21

21

21

21

21

21

kjxxXXki

xxXXji

xxXX

kxxXXj

xxXXi

xxXXkji

xxXXkji

xxXX

XXEXXEXXE

XEXEXEXXXEBSSEXXXE

∆+∆+∆−

++−=∆

where, )(ME sG refers to the total energy of the molecule M computed at the geometry G with basis set s.

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Table 1S: Absolute Energies (hartree), BSSE Corrections (hartree) and Energies of the Dimers, Εdimer (hartree) of the

Calculated Structures.

E Edimer BSSEdimer BSSE1a BSSE2

b BSSE3b E+BSSE3

M062X/6-31G(d,p) A-Me -440.089823 A-Ethe -479.384854 C-Me -459.958475 C-Ethe -499.253471 AA-Me -880.206377 0.004646 AA-Ethe -958.796401 0.004651 CC-Me -919.950490 0.005088 CC-Ethe -998.540452 0.005146 AC-Me -900.079133 0.004873 AC-Ethe -978.669168 0.004864 1.1 -7705.794260 0.025091 1.1_CCM-1 -8625.808212 -919.918960 0.005063 0.044558 0.049230 0.068384 -8625.739828 1.1_CCM-2 -8625.805860 -919.925479 0.005140 0.046489 0.051554 0.069284 -8625.736576 1.1_CCM-3 -8625.784453 -919.940323 0.005304 0.033443 0.039257 0.060391 -8625.724062 1.1_AAM-1 -8586.082849 -880.179910 0.004709 0.045700 0.049854 0.065858 -8586.016991 1.1_AAM-2 -8586.076183 -880.178856 0.003970 0.047188 0.050480 0.064536 -8586.011647 1.1_AAM-3 -8586.063274 -880.188536 0.004645 0.042138 0.047002 0.067715 -8585.995560 1.1_ACM-1 -8605.945616 -900.051044 0.004218 0.047692 0.051442 0.068021 -8605.877594 1.1_ACM-2 -8605.943411 -900.060718 0.005271 0.046917 0.052144 0.069625 -8605.873786 1.1_ACM-3 -8605.926594 -900.068395 0.004858 0.037485 0.042867 0.066064 -8605.860530 1.1_CCE-1 -8704.396233 -998.507744 0.004194 0.044068 0.047871 0.068552 -8704.327681 1.1_CCE-2 -8704.397145 -998.511352 0.005091 0.042636 0.047747 0.069388 -8704.327757 1.1_CCE-3 -8704.392091 -998.513626 0.005338 0.043831 0.049184 0.070130 -8704.321961 1.1_AAE-1 -8664.674508 -958.768440 0.005480 0.053265 0.058113 0.066622 -8664.607886 1.1_AAE-2 -8664.678607 -958.781646 0.006073 0.042722 0.048318 0.072355 -8664.606251 1.1_AAE-3 -8664.633360 -958.777346 0.004984 0.041817 0.046890 0.067292 -8664.566069 1.1_ACE-1 -8684.530913 -978.637798 0.005119 0.047570 0.051931 0.068403 -8684.462510 1.1_ACE-2 -8684.501897 -978.647573 0.005249 0.041240 0.046630 0.066936 -8684.434960 ωB97XD/6-31G(d,p) A-Me -440.140894 A-Ethe -479.446720 C-Me -460.005520 C-Ethe -499.311325 AA-Me -880.310448 0.004956 AA-Ethe -958.922078 0.004959 CC-Me -920.045761 0.005148 CC-Ethe -998.657287 0.005145 AC-Me -900.178731 0.005072 AC-Ethe -978.790333 0.005067 1.1 -7706.119481 0.024576 1.1_CCM-1 -8626.270379 -920.011195 0.004578 0.039417 0.043750 0.060590 -8626.209789 1.1_CCM-2 -8626.263967 -920.016810 0.005002 0.040371 0.045372 0.062732 -8626.201235 1.1_CCM-3 -8626.245641 -920.035427 0.005247 0.031698 0.037413 0.056354 -8626.189287 1.1_AAM-1 -8586.558611 -880.282522 0.004078 0.042038 0.045671 0.060338 -8586.498273 1.1_AAM-2 -8586.553869 -880.281855 0.003439 0.042998 0.045922 0.060475 -8586.493394 1.1_AAM-3 -8586.527220 -880.291357 0.004682 0.038071 0.043033 0.061843 -8586.465377 1.1_ACM-1 -8606.411914 -900.148447 0.003792 0.042496 0.045947 0.061183 -8606.350730

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1.1_ACM-2 -8606.407295 -900.156648 0.005232 0.040250 0.045528 0.063015 -8606.344280 1.1_ACM-3 -8606.393680 -900.159752 0.004763 0.035892 0.041220 0.059133 -8606.334547 1.1_CCE-1 -8704.877919 -998.625453 0.004514 0.039594 0.043854 0.064117 -8704.813801 1.1_CCE-2 -8704.875951 -998.625586 0.004932 0.039071 0.043880 0.063865 -8704.812086 1.1_CCE-3 -8704.875769 -998.625643 0.004925 0.039189 0.043997 0.063967 -8704.811803 1.1_AAE-1 -8665.162658 -958.891103 0.005008 0.045249 0.049887 0.063576 -8665.099081 1.1_AAE-2 -8665.161881 -958.905416 0.005586 0.037946 0.043055 0.064919 -8665.096962 1.1_AAE-3 -8665.116982 -958.903330 0.004989 0.037418 0.042527 0.061437 -8665.055545 1.1_ACE-1 -8685.019992 -978.756735 0.004894 0.043041 0.047214 0.063409 -8684.956583 1.1_ACE-2 -8684.983686 -978.770771 0.005232 0.036659 0.042056 0.060539 -8684.923147

a BSSEn correction corresponds to ∆En values; ∆E = – [E(dimer) – 2E(monomer)]; ∆E1 = – [E(encapsulated complexes) –

E(cage) – E(dimer)]; ∆E2 = – [E(encapsulated complexes) – E(cage) – 2E(monomer)]; ∆E3 = – [E(encapsulated complexes) –

2 E(1) – 2E(monomer)].

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Table 2S. Selected distances in Å, angles and dihedral angles in degrees of the encapsulated amide and carboxylic acid dimers at the M06-2X/6-31G(d,p) (first entry), ωB97-XD/6-

31G(d,p) (second entry), and ONIOM(M06-2X/6-31G(d,p):PM6) (third entry) levels of theory.

Species R1-2 R2-3 R3-4a R4-5 R5-6 R6-7 R7-8

a R8-1 RH…Ocb RO…Hc

c RH…Ocb RO…Hc

c φ812 φ234 φ456 φ678 d1d d2

e d3f d4

g

1.1_ AAM-1 1.341 1.018 3.376 1.234 1.338 1.011 3.530 1.240 1.988,2006i 1.542 2.026,1.927i 1.909 123.5 63.1 121.9 76.5 17.5 8.1 25.7 19.1

1.343 1.017 3.350 1.238 1.333 1.012 3.718 1.239 2.001,2.008i 1.585 1.964,1.892i 1.702 123.5 66.0 122.0 76.3 18.3 7.9 29.8 14.2

1.355 1.015 3.486 1.232 1.341 1.010 3.763 1.231 1.991,2.157i 1.731 2.167,2.000i 1.963 123.3 59.8 122.1 71.1 16.9 18.2 22.6 22.6

1.1_ AAM-2 1.337 1.019 3.161 1.242 1.337 1.014 3.565 1.241 2.002,2.262i 1.616 2.306,2.031i 1.516 123.9 70.8 122.9 79.0 18.4 16.5 22.9 19.0

1.338 1.018 3.190 1.240 1.339 1.013 3.674 1.241 1.982,2.258i 1.623 2.273,2.031i 1.547 123.4 72.4 122.8 76.7 16.3 15.9 23.6 20.7

1.357 1.017 3.344 1.234 1.342 1.009 3.787 1.230 1.950,2.403i 1.755 2.325,2.054i 1.954 123.7 59.1 122.0 80.0 30.0 30.2 21.7 24.0

1.1_ AAM-3 1.352 1.017 1.921 1.236 1.339 1.017 2.266 1.229 2.065i 2.302,2.016i 2.139 123.6 149.1 122.9 115.7 85.3 64.0 24.6 28.1

1.352 1.017 1.896 1.240 1.337 1.014 2.218 1.231 2.048i 2.608,1.993i 1.971 123.4 155.7 123.3 118.0 77.7 52.1 25.0 33.1

1.344 1.018 1.883 1.237 1.344 1.018 1.965 1.233 2.085i 123.6 159.7 122.3 139.6 63.4 63.1 22.6 18.1

1.1_ CCM-1 1.320 0.992 2.530 1.215 1.333 0.985 3.425 1.221 1.743 1.893 1.766 2.457 123.7 101.6 122.9 57.9 36.9 29.8 23.6 10.7

1.317 0.989 2.888 1.217 1.328 0.989 3.593 1.222 1.765 1.815 1.695 2.850 123.3 89.9 123.0 58.4 28.9 30.3 25.8 5.3

1.328 0.979 2.803 1.212 1.340 0.976 3.470 1.216 1.962 2.020 2.028 2.973 123.7 88.8 122.3 60.3 21.9 18.4 18.4 2.6

h 1.319 0.990 2.560 1.210 1.331 0.983 3.460 1.216 1.749 1.899 1.761 2.469 112.7 118.0 109.8 80.1 37.7 29.9 23.2 10.7

1.1_ CCM-2 1.319 0.991 2.937 1.222 1.327 0.983 1.876 1.224 1.720 2.402 2.808 1.835 123.2 76.6 123.1 134.4 48.4 39.1 20.0 5.8

1.315 0.988 3.035 1.224 1.323 0.983 1.809 1.226 1.721 2.632 2.759 1.767 123.4 76.3 123.2 137.0 52.0 36.2 16.8 12.1

1.1_ CCM-3 1.312 1.003 1.606 1.231 1.313 1.004 1.592 1.231 124.0 156.9 124.1 159.1 47.6 78.5 12.4 10.4

1.312 0.999 1.594 1.231 1.312 0.999 1.598 1.231 123.9 160.3 123.9 160.0 58.9 78.1 6.8 7.6

1.308 1.010 1.564 1.233 1.308 1.010 1.564 1.233 124.1 163.8 124.1 163.7 43.5 60.9 4.2 4.2

1.1_ ACM-1 1.334 1.014 2.773 1.217 1.325 0.989 3.158 1.247 2.196,2.139i 1.581 1.727 2.050 122.2 91.6 123.2 71.7 26.2 34.2 6.9 9.9

1.340 1.014 2.892 1.222 1.318 0.987 3.190 1.244 2.181,1.970i 1.573 1.719 1.817 122.4 88.0 124.0 73.1 15.8 26.2 8.5 6.4

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1.353 1.011 3.227 1.214 1.335 0.978 3.678 1.231 2.515,2.178i 2.086 1.920 2.163 122.3 72.7 122.4 55.1 26.6 30.0 25.2 6.4

1.1_ ACM-2 1.335 1.018 3.143 1.224 1.324 0.994 1.712 1.242 1.969,2.244i 2.406 1.826 122.3 72.8 123.1 145.6 58.3 43.4 28.6 9.4

1.333 1.018 3.230 1.226 1.319 0.996 1.655 1.243 1.931,2.194i 2.530 1.778 122.3 72.8 123.3 146.7 59.7 40.3 30.7 14.0

1.338 1.015 3.573 1.220 1.325 0.988 1.777 1.238 2.058,2.185i 2.737 1.938 122.1 61.4 123.9 140.3 69.2 34.4 29.2 13.1

1.1_ ACM-3 1.334 1.021 1.884 1.227 1.314 1.021 1.510 1.247 2.114i 121.7 157.4 124.0 165.0 71.3 71.8 17.9 9.3

1.334 1.015 2.072 1.223 1.320 1.002 1.581 1.248 1.892i 122.4 149.0 123.5 161.3 94.3 33.8 32.6 30.9

1.332 1.021 1.818 1.226 1.311 1.018 1.531 1.246 2.056i 122.4 155.8 124.6 163.6 46.0 59.8 12.1 7.3

1.1_ AAE-1 1.338 1.017 3.982 1.242 1.334 1.017 3.635 1.247 1.990,1.971i 1.777 1.897,1.993i 1.962 121.9 57.9 122.3 59.5 2.8 24.6 30.6 14.0

1.343 1.017 3.973 1.241 1.332 1.015 3.859 1.240 2.061,2.045i 1.538 1.809,1.895i 1.833 123.3 56.5 121.8 53.0 6.1 17.0 26.0 10.3

1.341 1.009 3.834 1.231 1.353 1.014 3.803 1.233 2.127,2.178i 1.772 2.103,2.024i 2.049 121.9 58.3 122.9 56.6 4.5 7.1 18.5 7.3

1.1_ AAE-2 1.351 1.010 4.621 1.228 1.359 1.011 3.546 1.230 2.277i 2.795 2.738,2.319i 2.356 122.9 48.9 122.5 52.5 23.0 36.8 32.5 27.2

1.351 1.008 4.630 1.228 1.359 1.009 3.592 1.232 2.474i 3.087 2.438,2.205i 2.980 122.1 47.2 122.6 53.8 29.0 37.0 26.8 33.9

1.349 1.011 4.313 1.223 1.368 1.013 3.603 1.229 2.879 2.303,2.445i 3.213 122.4 48.6 122.6 58.5 26.6 37.0 25.8 27.5

1.1_ AAE-3 1.342 1.019 1.862 1.235 1.344 1.022 1.870 1.234 2.141i 2.584i 122.5 141.5 123.1 149.0 78.2 83.7 27.0 29.4

1.341 1.019 1.855 1.235 1.344 1.021 1.834 1.236 2.069i 2.593i 122.6 146.6 122.6 145.4 76.8 84.5 30.2 23.2

1.338 1.017 2.026 1.233 1.346 1.022 1.889 1.237 2.146i 2.229i 122.4 142.7 122.7 149.2 83.5 87.9 21.5 17.2

1.1_CCE-1 1.336 0.990 5.162 1.213 1.341 0.970 4.293 1.214 1.734 2.574 2.746 2.675 123.2 50.0 122.9 55.3 35.5 37.0 2.9 8.7

1.328 0.990 4.472 1.214 1.339 0.968 3.923 1.217 1.687 2.609 3.115 3.004 123.5 55.1 122.5 58.2 23.8 30.3 3.1 11.6

1.336 0.975 5.446 1.210 1.345 0.969 5.182 1.212 1.978 2.816 3.228 2.870 122.8 36.1 122.5 42.2 11.6 6.8 2.3 2.7

1.1_CCE-2 1.331 0.993 3.684 1.216 1.338 0.972 3.391 1.215 1.698 2.439 2.596j 2.588 123.6 56.6 122.8 73.3 32.2 33.5 22.0 23.1 1.325 0.992 4.326 1.214 1.343 0.968 3.605 1.217 1.651 2.680 2.869j 3.032 123.9 56.5 122.6 66.4 28.1 29.7 18.9 22.5 1.329 0.980 3.994 1.213 1.340 0.972 2.977 1.212 1.810 2.078 2.707j 2.827 123.8 61.5 122.9 88.0 39.5 44.1 18.5 15.8

h 1.331 0.989 3.717 1.120 1.338 0.970 3.476 1.209 1.709 2.444 2.563j 2.608 123.4 56.6 122.6 72.6 30.7 32.4 22.3 24.5

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1.1_CCE-3 1.323 0.987 3.173 1.215 1.335 0.978 1.912 1.223 1.832 2.208 2.522 2.660 122.5 66.9 124.1 66.2 70.3 54.4 19.1 7.7

1.342 0.968 3.636 1.217 1.325 0.992 4.063 1.214 1.653 2.690 2.743 2.964 122.4 66.2 124.0 56.8 27.4 29.9 23.5 19.2

1.323 0.979 3.177 1.213 1.336 0.978 1.876 1.221 1.886 2.243 2.797 123.1 70.9 123.5 143.1 70.4 57.1 20.2 8.0

1.1_ ACE-1 1.358 1.014 5.118 1.223 1.319 0.986 3.161 1.228 2.295,2.211i 1.812 1.847 121.4 59.2 123.1 62.4 55.6 27.8 14.1 14.0

1.356 1.011 5.204 1.225 1.316 0.986 3.266 1.229 2.289,2.310i 1.772 1.767 121.3 58.5 122.7 60.6 55.4 29.6 13.9 12.0

1.355 1.013 5.480 1.217 1.329 0.980 3.358 1.227 2.282,2.326i 1.968 1.919 121.8 57.6 123.9 55.6 59.6 32.2 17.0 16.4

1.1_ ACE-2 1.335 1.016 1.870 1.222 1.319 1.003 1.635 1.242 2.027i 122.0 138.7 124.4 153.6 74.1 81.9 22.4 26.2

1.337 1.016 1.863 1.223 1.317 0.997 1.630 1.242 2.010i 122.2 142.5 124.2 152.6 73.9 81.1 24.8 18.9

1.334 1.016 2.000 1.221 1.318 1.003 1.617 1.243 2.030i 121.7 140.3 124.6 157.8 66.6 96.5 12.9 5.7 a Hydrogen bond distance between the two monomers. b Hydrogen bond distance between hydrogen atom of the monomers and oxygen atom of the cage. c Hydrogen bond distance

between oxygen atom of the monomers and hydrogen atom of the cage. d Dihedral angle between the (8,2,3) and (4,6,7) planes for the dimers. e Dihedral angle between the two phenyl

groups. f Dihedral angle between the (9,10,11) and (8,1,2) planes for the dimers. g Dihedral angle between the (12,13,14) and (6,5,4) planes for the dimers. h Ref. 8; M06-2X/6-

311+G(d,p):M06-2X/6-31G(d,p) for the dimer:cage. i The second H atom of the amide group which does not interact with the O of the other monomer. j Distance between the carboxylic

hydrogen atom of the monomer and the center of the phenyl group of the other monomer.

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Table 3S: Geometries of the Calculated Structures.

CM: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410090 1.195815 -0.005791 2 6 0 0.024516 1.223353 -0.001647 3 6 0 -0.699328 0.028849 0.000343 4 6 0 -0.019099 -1.188925 -0.001993 5 6 0 1.370470 -1.206050 -0.005925 6 6 0 2.105070 -0.018621 -0.006539 7 1 0 1.965902 2.129424 -0.009858 8 1 0 -0.518006 2.162502 -0.002273 9 1 0 -0.577577 -2.118020 -0.002919 10 1 0 1.893568 -2.158031 -0.010084 11 8 0 -2.818348 1.139770 0.002375 12 6 0 -2.181491 0.110050 0.001780 13 1 0 -3.729576 -0.922458 0.003219 14 6 0 3.611400 -0.033100 0.008317 15 1 0 4.006391 -1.027309 -0.213095 16 1 0 4.018771 0.667759 -0.726179 17 8 0 -2.779349 -1.098330 0.002544 18 1 0 3.992342 0.266374 0.990562 --------------------------------------------------------------------- CE: ωB97XD /6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975119 -1.172791 -0.295486 2 6 0 0.402444 -1.214461 -0.142956 3 6 0 1.131039 -0.027271 -0.046948 4 6 0 0.465720 1.198221 -0.105165 5 6 0 -0.914472 1.228880 -0.257692 6 6 0 -1.654267 0.048008 -0.355523 7 1 0 -1.535909 -2.100486 -0.372587 8 1 0 0.934244 -2.158664 -0.098548 9 1 0 1.029676 2.121163 -0.033369 10 1 0 -1.427866 2.185321 -0.305187 11 8 0 3.229479 -1.158003 0.161364 12 6 0 2.604027 -0.122559 0.111159 13 1 0 4.150786 0.895458 0.295643 14 6 0 -3.158816 0.083229 -0.470648 15 1 0 -3.469834 1.026874 -0.931008 16 1 0 -3.493337 -0.718457 -1.138168 17 6 0 -3.841459 -0.070810 0.894061 18 1 0 -4.929818 -0.037165 0.791962 19 1 0 -3.570840 -1.023117 1.359510 20 1 0 -3.535554 0.729914 1.573725 21 8 0 3.207256 1.080064 0.197789 ---------------------------------------------------------------------

AM : ωB97XD /6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412161 -1.181864 0.141911 2 6 0 0.026221 -1.208882 0.115551 3 6 0 -0.700791 -0.025065 -0.022619 4 6 0 -0.011118 1.179458 -0.161669 5 6 0 1.379631 1.199192 -0.142506 6 6 0 2.112383 0.022393 0.014612 7 1 0 1.963946 -2.110445 0.261195 8 1 0 -0.518677 -2.142662 0.202153 9 1 0 -0.550167 2.109063 -0.319504 10 1 0 1.902414 2.144334 -0.259657 11 8 0 -2.773325 -1.168677 -0.294953 12 6 0 -2.197331 -0.125712 -0.035159 13 7 0 -2.881969 1.028207 0.244215 14 1 0 -3.879385 0.924350 0.345647 15 1 0 -2.442266 1.765954 0.768229 16 6 0 3.619136 0.034723 0.021761 17 1 0 4.016138 -0.377282 -0.912154 18 1 0 4.012511 1.048027 0.133160 19 1 0 4.014118 -0.574830 0.839754 --------------------------------------------------------------------- AE : ωB97XD -31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966017 -1.143357 -0.436716 2 6 0 0.410032 -1.192458 -0.265434 3 6 0 1.132409 -0.023540 -0.022960 4 6 0 0.447571 1.189306 0.072036 5 6 0 -0.931867 1.230343 -0.092402 6 6 0 -1.658636 0.067763 -0.356189 7 1 0 -1.515453 -2.059930 -0.635203 8 1 0 0.949399 -2.132022 -0.317171 9 1 0 0.980566 2.106005 0.307117 10 1 0 -1.454353 2.179621 -0.008003 11 8 0 3.151651 -1.200241 0.443176 12 6 0 2.618201 -0.145438 0.143536 13 7 0 3.341683 1.003774 -0.041996 14 1 0 4.342987 0.888076 -0.040651 15 1 0 2.968380 1.755294 -0.597166 16 6 0 -3.162092 0.108463 -0.485683 17 1 0 -3.468828 1.072317 -0.906134 18 1 0 -3.489728 -0.661448 -1.192598 19 6 0 -3.859369 -0.106119 0.863247 20 1 0 -4.946809 -0.069182 0.751922 21 1 0 -3.590921 -1.077268 1.289234 22 1 0 -3.561614 0.664267 1.580615 ---------------------------------------------------------------------

S9

AAM : ωB97XD /6-31G(d,p):

--------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.673121 -1.178820 0.146486 2 6 0 -4.284140 -1.215113 0.178152 3 6 0 -3.544097 -0.040117 0.036463 4 6 0 -4.221599 1.169521 -0.116849 5 6 0 -5.608387 1.198667 -0.156722 6 6 0 -6.357305 0.025977 -0.026382 7 1 0 -6.234374 -2.101738 0.264203 8 1 0 -3.784749 -2.165045 0.345478 9 1 0 -3.639762 2.080289 -0.205858 10 1 0 -6.120743 2.147484 -0.290603 11 8 0 -1.456739 1.037896 0.364078 12 6 0 -2.044487 -0.005225 0.060701 13 7 0 -1.394435 -1.140869 -0.253956 14 1 0 -1.887840 -1.910465 -0.671637 15 1 0 -0.368040 -1.135433 -0.292658 16 6 0 -7.863634 0.065204 -0.036494 17 1 0 -8.284972 -0.867326 -0.421093 18 1 0 -8.255613 0.211283 0.976073 19 1 0 -8.235335 0.886994 -0.654093 20 6 0 5.607964 -1.199055 0.157138 21 6 0 4.221216 -1.169546 0.116271 22 6 0 3.544121 0.040323 -0.037036 23 6 0 4.284555 1.215192 -0.177719 24 6 0 5.673506 1.178542 -0.145050 25 6 0 6.357266 -0.026491 0.027837 26 1 0 6.119994 -2.148049 0.291008 27 1 0 3.639074 -2.080195 0.204492 28 1 0 3.785525 2.165318 -0.345018 29 1 0 6.235075 2.101367 -0.261975 30 8 0 1.456744 -1.037167 -0.366201 31 6 0 2.044518 0.005773 -0.062252 32 7 0 1.394493 1.141478 0.252250 33 1 0 0.368081 1.136160 0.290508 34 1 0 1.887787 1.910850 0.670475 35 6 0 7.863576 -0.066105 0.039091 36 1 0 8.256292 -0.212405 -0.973159 37 1 0 8.284863 0.866359 0.423903 38 1 0 8.234593 -0.887919 0.657071 ---------------------------------------------------------------------

AAE : ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.660466 -1.234681 -0.074563 2 6 0 -4.274501 -1.252031 0.026458 3 6 0 -3.541305 -0.074570 -0.131308 4 6 0 -4.222420 1.119334 -0.369890

5 6 0 -5.605899 1.128651 -0.478235 6 6 0 -6.346879 -0.047465 -0.336111 7 1 0 -6.218827 -2.157805 0.057219 8 1 0 -3.772947 -2.186723 0.259951 9 1 0 -3.646429 2.032675 -0.469932 10 1 0 -6.123094 2.064006 -0.675663 11 8 0 -1.481620 1.037805 0.255252 12 6 0 -2.044933 -0.022025 -0.036018 13 7 0 -1.371280 -1.162230 -0.276015 14 1 0 -1.838417 -1.951362 -0.687473 15 1 0 -0.344306 -1.148845 -0.265817 16 6 0 -7.854894 -0.023947 -0.401324 17 1 0 -8.220366 -0.974876 -0.804301 18 1 0 -8.178270 0.756980 -1.097991 19 6 0 -8.486417 0.224393 0.973841 20 1 0 -9.577889 0.243666 0.906013 21 1 0 -8.199954 -0.560274 1.680269 22 1 0 -8.151486 1.180366 1.387235 23 6 0 5.605843 -1.128677 0.478238 24 6 0 4.222370 -1.119310 0.369834 25 6 0 3.541304 0.074624 0.131260 26 6 0 4.274548 1.252065 -0.026439 27 6 0 5.660508 1.234664 0.074637 28 6 0 6.346870 0.047417 0.336180 29 1 0 6.122998 -2.064056 0.675660 30 1 0 3.646341 -2.032633 0.469823 31 1 0 3.773038 2.186783 -0.259927 32 1 0 6.218906 2.157773 -0.057095 33 8 0 1.481613 -1.037691 -0.255417 34 6 0 2.044935 0.022120 0.035903 35 7 0 1.371291 1.162327 0.275919 36 1 0 0.344317 1.148957 0.265680 37 1 0 1.838422 1.951439 0.687419 38 6 0 7.854881 0.023843 0.401450 39 1 0 8.220376 0.974772 0.804406 40 1 0 8.178201 -0.757071 1.098157 41 6 0 8.486444 -0.224573 -0.973683 42 1 0 8.200037 0.560077 -1.680151 43 1 0 9.577913 -0.243887 -0.905814 44 1 0 8.151491 -1.180549 -1.387051 ---------------------------------------------------------------------

CCM : ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.502901 1.188972 0.003476 2 6 0 4.115212 1.222219 -0.010384 3 6 0 3.390929 0.028843 -0.012592 4 6 0 4.069813 -1.190397 -0.002424 5 6 0 5.456629 -1.213245 0.011632 6 6 0 6.194303 -0.025560 0.017781 7 1 0 6.060626 2.121274 0.002157 8 1 0 3.585917 2.168140 -0.022391

S10

9 1 0 3.495251 -2.110124 -0.008191 10 1 0 5.978078 -2.166240 0.016868 11 8 0 1.264618 -1.027866 -0.031794 12 8 0 1.356141 1.213871 -0.032592 13 1 0 0.358940 1.134930 -0.036341 14 6 0 1.907056 0.022264 -0.027115 15 6 0 7.699540 -0.054752 0.068374 16 1 0 8.132396 0.828639 -0.407854 17 1 0 8.049190 -0.074152 1.106572 18 1 0 8.098371 -0.942753 -0.428692 19 6 0 -5.456640 1.213231 0.011634 20 6 0 -4.069823 1.190399 -0.002404 21 6 0 -3.390927 -0.028835 -0.012565 22 6 0 -4.115196 -1.222219 -0.010370 23 6 0 -5.502886 -1.188987 0.003471 24 6 0 -6.194301 0.025538 0.017770 25 1 0 -5.978100 2.166221 0.016866 26 1 0 -3.495271 2.110132 -0.008159 27 1 0 -3.585889 -2.168133 -0.022372 28 1 0 -6.060601 -2.121296 0.002142 29 8 0 -1.264628 1.027896 -0.031755 30 8 0 -1.356140 -1.213845 -0.032554 31 1 0 -0.358943 -1.134882 -0.036324 32 6 0 -1.907057 -0.022240 -0.027064 33 6 0 -7.699540 0.054712 0.068343 34 1 0 -8.132379 -0.828678 -0.407902 35 1 0 -8.049204 0.074096 1.106536 36 1 0 -8.098373 0.942715 -0.428718 ---------------------------------------------------------------------

CCE : ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.486806 -1.178174 0.324798 2 6 0 -4.102106 -1.206358 0.240948 3 6 0 -3.385749 -0.009484 0.170594 4 6 0 -4.069278 1.206797 0.182640 5 6 0 -5.454574 1.223896 0.263869 6 6 0 -6.183279 0.033943 0.337815 7 1 0 -6.039819 -2.111804 0.384507 8 1 0 -3.568217 -2.149665 0.233843 9 1 0 -3.500290 2.128497 0.130329 10 1 0 -5.981343 2.174152 0.273966 11 8 0 -1.265108 1.053613 0.050120 12 8 0 -1.350492 -1.188252 0.062231 13 1 0 -0.355094 -1.106862 0.004412 14 6 0 -1.903807 0.001917 0.088782 15 6 0 -7.691916 0.049257 0.380712 16 1 0 -8.046290 -0.748282 1.042975 17 1 0 -8.037508 0.994176 0.813025 18 6 0 -8.308068 -0.132851 -1.011880 19 1 0 -9.400409 -0.120706 -0.960072 20 1 0 -7.987323 0.666538 -1.686230

21 1 0 -7.996924 -1.084282 -1.453296 22 6 0 5.445328 -1.185355 -0.333367 23 6 0 4.061024 -1.161170 -0.255823 24 6 0 3.387522 0.059038 -0.176812 25 6 0 4.113764 1.251113 -0.174525 26 6 0 5.499814 1.215803 -0.250541 27 6 0 6.185205 0.001154 -0.332375 28 1 0 5.964349 -2.137794 -0.399377 29 1 0 3.483493 -2.079034 -0.259234 30 1 0 3.587622 2.197009 -0.115240 31 1 0 6.061003 2.146308 -0.250049 32 8 0 1.263209 -0.997229 -0.090961 33 8 0 1.355529 1.243962 -0.049643 34 1 0 0.359215 1.164176 -0.010111 35 6 0 1.905356 0.052999 -0.101766 36 6 0 7.693588 -0.036573 -0.366455 37 1 0 8.074571 0.884636 -0.819795 38 1 0 8.023682 -0.862700 -1.005704 39 6 0 8.294484 -0.204235 1.034706 40 1 0 9.386672 -0.238038 0.989982 41 1 0 8.002552 0.626168 1.684330 42 1 0 7.941941 -1.129554 1.499830 ---------------------------------------------------------------------

ACM : ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.466465 -1.293802 0.143070 2 6 0 4.081242 -1.209843 0.152019 3 6 0 3.456388 0.029402 -0.001344 4 6 0 4.234427 1.175393 -0.162829 5 6 0 5.619632 1.082425 -0.170117 6 6 0 6.256739 -0.151139 -0.015398 7 1 0 5.945910 -2.261801 0.260544 8 1 0 3.475389 -2.100197 0.274285 9 1 0 3.737238 2.131386 -0.284728 10 1 0 6.216933 1.980722 -0.299188 11 8 0 1.419939 1.248471 -0.138012 12 6 0 1.973044 0.162515 -0.000217 13 8 0 1.337228 -0.977669 0.160126 14 1 0 0.342870 -0.849024 0.160588 15 6 0 7.760041 -0.251265 0.004724 16 1 0 8.130025 -0.323524 1.033378 17 1 0 8.105733 -1.140839 -0.529173 18 1 0 8.225223 0.624774 -0.453892 19 6 0 -5.407581 -1.281898 -0.319213 20 6 0 -4.028758 -1.135871 -0.285508 21 6 0 -3.457698 0.100530 0.019498 22 6 0 -4.293614 1.177944 0.316876 23 6 0 -5.674187 1.022755 0.289502 24 6 0 -6.253311 -0.206055 -0.032510 25 1 0 -5.839153 -2.247178 -0.568983 26 1 0 -3.371297 -1.971902 -0.496797

S11

27 1 0 -3.876346 2.138537 0.604893 28 1 0 -6.312615 1.868082 0.530625 29 8 0 -1.281379 -0.820490 0.188335 30 6 0 -1.965549 0.201348 0.033139 31 7 0 -1.414953 1.414873 -0.124139 32 1 0 -0.392244 1.479931 -0.141791 33 1 0 -1.971295 2.201312 -0.409612 34 6 0 -7.749751 -0.380278 -0.037656 35 1 0 -8.094805 -0.791875 0.917135 36 1 0 -8.262272 0.572507 -0.191871 37 1 0 -8.066103 -1.070483 -0.824253 ---------------------------------------------------------------------

ACE : ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.462954 -1.291105 0.116280 2 6 0 -4.080309 -1.202787 0.024648 3 6 0 -3.450691 0.035126 0.163954 4 6 0 -4.219571 1.176779 0.393202 5 6 0 -5.600754 1.078820 0.484179 6 6 0 -6.242808 -0.155140 0.348680 7 1 0 -5.948060 -2.257700 0.009026 8 1 0 -3.480749 -2.088455 -0.150996 9 1 0 -3.716981 2.131497 0.502262 10 1 0 -6.192945 1.971701 0.666816 11 8 0 -1.411713 1.257519 0.197787 12 6 0 -1.969824 0.171678 0.080970 13 8 0 -1.342066 -0.965877 -0.123244 14 1 0 -0.348876 -0.836494 -0.169793 15 6 0 -7.748364 -0.251377 0.401015 16 1 0 -8.039005 -1.223936 0.812620 17 1 0 -8.140111 0.509634 1.084709 18 6 0 -8.384579 -0.071686 -0.982676 19 1 0 -9.473948 -0.151372 -0.925342 20 1 0 -8.133716 0.907062 -1.402010 21 1 0 -8.021807 -0.833823 -1.678736 22 6 0 5.416396 -1.273897 0.029323 23 6 0 4.037912 -1.125425 0.072376 24 6 0 3.453985 0.111965 -0.202673 25 6 0 4.273726 1.188585 -0.546110 26 6 0 5.653214 1.030570 -0.594906 27 6 0 6.246106 -0.199530 -0.304061 28 1 0 5.860574 -2.241058 0.249121 29 1 0 3.390641 -1.961201 0.314036 30 1 0 3.841439 2.147385 -0.817448 31 1 0 6.280240 1.872204 -0.876701 32 8 0 1.271841 -0.808553 -0.265810 33 6 0 1.962837 0.213248 -0.144846 34 7 0 1.420426 1.427206 0.036389 35 1 0 0.399934 1.491784 0.105497 36 1 0 1.989815 2.213758 0.294619 37 6 0 7.747116 -0.357486 -0.309963

38 1 0 8.006385 -1.362995 -0.658689 39 1 0 8.186578 0.346928 -1.024333 40 6 0 8.356415 -0.126306 1.078186 41 1 0 9.442873 -0.248828 1.052947 42 1 0 8.133505 0.882641 1.437661 43 1 0 7.949619 -0.836087 1.804685 --------------------------------------------------------------------- 1.1: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.339161 3.002979 1.238832 2 6 0 8.937712 3.581460 -0.027835 3 6 0 8.873171 -1.860841 -1.833765 4 6 0 8.337190 -1.284761 -2.984213 5 6 0 8.935689 -0.027204 -3.582241 6 6 0 8.337458 1.239365 -3.003271 7 6 0 8.873106 1.833075 -1.861566 8 6 0 8.338334 2.983950 -1.285243 9 6 0 8.874023 1.860930 1.832567 10 6 0 8.937626 0.027279 3.580956 11 6 0 8.339102 -1.239317 3.002332 12 6 0 8.874049 -1.833089 1.860339 13 6 0 8.338799 -2.983872 1.284259 14 6 0 8.338719 -3.002973 -1.239815 15 6 0 8.937698 -3.581436 0.026648 16 6 0 7.225948 3.550890 -1.908535 17 6 0 7.224586 1.853786 -3.578783 18 6 0 6.664102 3.009943 -3.055678 19 6 0 7.226253 1.908409 3.549842 20 6 0 7.226635 3.579176 1.853244 21 6 0 6.665359 3.056065 3.009018 22 6 0 7.224589 -1.908491 -3.550280 23 6 0 7.226114 -3.579376 -1.853824 24 6 0 6.664202 -3.056332 -3.009318 25 6 0 7.226468 -3.550545 1.907965 26 6 0 7.226544 -1.853687 3.578447 27 6 0 6.665428 -3.009589 3.055487 28 1 0 5.805173 -3.526807 -3.472635 29 1 0 9.747346 -1.399432 -1.379965 30 1 0 8.793088 -0.034875 -4.663827 31 1 0 10.012050 -0.026085 -3.388357 32 1 0 9.747301 1.378735 -1.400725 33 1 0 5.805078 3.473841 -3.525593 34 1 0 5.806479 3.526419 3.472733 35 1 0 9.748080 1.399657 1.378401 36 1 0 9.748086 -1.378886 1.399064 37 1 0 5.806542 -3.473293 3.525849 38 1 0 10.013892 -3.386631 0.025369 39 1 0 8.796003 -4.663143 0.034348 40 1 0 10.013873 0.026217 3.386439 41 1 0 8.795657 0.034941 4.662625 42 1 0 8.796054 4.663171 -0.035463

S12

43 1 0 10.013899 3.386615 -0.026947 44 8 0 6.708922 4.749159 1.305369 45 8 0 6.708233 4.728972 -1.378735 46 8 0 6.708470 -1.305520 4.748106 47 8 0 6.707592 1.378547 4.727506 48 8 0 6.708114 -4.728504 1.378468 49 8 0 6.708812 -4.749352 -1.305592 50 8 0 6.705796 1.305532 -4.748126 51 8 0 6.705313 -1.378550 -4.727639 52 6 0 5.513937 4.642211 -0.747817 53 6 0 5.514220 4.652986 0.676339 54 7 0 4.407766 4.590358 1.389145 55 7 0 4.407359 4.568910 -1.459320 56 6 0 3.298757 4.530630 0.654116 57 6 0 3.298570 4.520210 -0.723168 58 6 0 1.875394 4.437546 1.132009 59 6 0 1.874955 4.421966 -1.199321 60 7 0 1.113456 4.388319 -0.033141 61 8 0 1.476637 4.387173 2.268095 62 1 0 0.096792 4.468762 -0.035120 63 8 0 1.475466 4.357382 -2.334386 64 6 0 5.513355 0.747565 4.639901 65 6 0 5.513796 -0.676591 4.651149 66 6 0 8.338676 1.284798 2.983274 67 7 0 4.407520 -1.389591 4.587938 68 7 0 4.406682 1.458866 4.565588 69 6 0 5.514138 -4.653140 -0.676571 70 6 0 5.513778 -4.641560 0.747578 71 6 0 5.511208 0.676435 -4.650711 72 6 0 5.511018 -0.747738 -4.639512 73 7 0 4.407098 -4.567741 1.458941 74 7 0 4.407781 -4.590966 -1.389510 75 7 0 4.404733 1.389183 -4.587637 76 7 0 4.404485 -1.459248 -4.565091 77 6 0 3.298013 0.722521 4.516275 78 6 0 3.295652 -0.723150 -4.515832 79 6 0 3.298446 -0.654771 4.527167 80 6 0 3.298732 -4.530819 -0.654625 81 6 0 3.298342 -4.519389 0.722653 82 6 0 3.295778 0.654138 -4.526913 83 6 0 1.872413 1.132026 -4.433499 84 6 0 1.872067 -1.199276 -4.416228 85 6 0 1.874330 1.198321 4.416676 86 6 0 1.875264 -1.133019 4.433371 87 6 0 1.875502 -4.438423 -1.132874 88 6 0 1.874577 -4.420536 1.198436 89 7 0 1.110535 -0.033107 -4.383183 90 7 0 1.113283 -4.388661 0.032063 91 7 0 1.113121 0.031946 4.383315 92 8 0 1.472496 -2.334264 -4.350688 93 8 0 1.473553 2.268117 -4.383992 94 8 0 1.477045 -4.389569 -2.269125 95 8 0 1.474696 -4.354996 2.333321 96 8 0 1.474498 2.333223 4.351269 97 8 0 1.476777 -2.269210 4.383156

98 1 0 0.096437 0.033678 4.463300 99 1 0 0.096677 -4.469843 0.033841 100 1 0 0.093829 -0.035182 -4.463219 101 1 0 -10.013472 -2.374746 2.411699 102 6 0 -8.937576 -2.512714 2.551592 103 6 0 -8.338565 -2.998996 1.246930 104 6 0 -8.337975 -1.201618 3.019266 105 1 0 -8.797870 -3.272177 3.322139 106 6 0 -8.873505 -2.611713 0.019624 107 6 0 -7.225902 -3.840476 1.219800 108 6 0 -8.872853 0.019575 2.612237 109 6 0 -7.226084 -1.161352 3.861540 110 6 0 -8.338780 -3.019006 -1.201556 111 1 0 -9.746646 -1.963177 0.014482 112 6 0 -6.665976 -4.290077 0.033107 113 8 0 -6.706965 -4.276984 2.434815 114 6 0 -8.337705 1.246863 2.999238 115 1 0 -9.746423 0.014460 1.964280 116 6 0 -6.664324 0.032998 4.289270 117 8 0 -6.708310 -2.368282 4.322837 118 6 0 -8.937729 -2.550799 -2.512759 119 6 0 -7.227471 -3.861996 -1.161224 120 1 0 -5.808143 -4.951840 0.038561 121 6 0 -5.513122 -3.762142 2.810716 122 6 0 -8.937140 2.551508 2.513426 123 6 0 -7.224587 1.219711 3.840104 124 1 0 -5.806162 0.038449 4.950607 125 6 0 -5.513545 -2.752854 3.815464 126 1 0 -10.013611 -2.410438 -2.375149 127 1 0 -8.798101 -3.321264 -3.272318 128 6 0 -8.337933 -1.246314 -2.998569 129 8 0 -6.709823 -4.323396 -2.368132 130 7 0 -4.406647 -4.216091 2.257586 131 6 0 -8.338111 3.019548 1.202200 132 1 0 -8.797304 3.321943 3.272977 133 1 0 -10.013063 2.411429 2.375843 134 8 0 -6.705720 2.434742 4.276640 135 7 0 -4.406909 -2.201968 4.271848 136 6 0 -8.872830 -0.018929 -2.611579 137 6 0 -7.224774 -1.219390 -3.839410 138 6 0 -5.514565 -3.816802 -2.752112 139 6 0 -3.298010 -3.655999 2.738073 140 6 0 -8.873099 2.612345 -0.018903 141 6 0 -7.226539 3.862236 1.161735 142 6 0 -5.512220 2.811154 3.761393 143 6 0 -3.297812 -2.683847 3.713643 144 6 0 -8.337750 1.202166 -3.018609 145 1 0 -9.746442 -0.013650 -1.963679 146 6 0 -6.664245 -0.032761 -4.288520 147 8 0 -6.706315 -2.434567 -4.276094 148 6 0 -5.512960 -2.811595 -3.760940 149 7 0 -4.408555 -4.274326 -2.200955 150 6 0 -1.875029 -3.923354 2.330204 151 6 0 -8.338279 2.999533 -1.246282 152 1 0 -9.746350 1.963958 -0.013633

S13

153 6 0 -6.665291 4.290348 -0.032707 154 8 0 -6.708442 4.323395 2.368571 155 6 0 -5.513351 3.816298 2.752504 156 7 0 -4.405399 2.258281 4.214777 157 6 0 -1.873897 -2.280452 3.984190 158 6 0 -8.937318 2.513288 -2.550943 159 6 0 -7.225795 1.161724 -3.860826 160 1 0 -5.806127 -0.038379 -4.949908 161 7 0 -4.405827 -2.259458 -4.214481 162 6 0 -3.298810 -3.717016 -2.682324 163 7 0 -1.112595 -3.073446 3.127624 164 8 0 -1.477638 -4.682745 1.482875 165 6 0 -7.225618 3.840957 -1.219295 166 1 0 -5.807334 4.951951 -0.038323 167 7 0 -4.407055 4.273341 2.201471 168 6 0 -3.297121 2.739474 3.654598 169 8 0 -1.472980 -1.441184 4.750203 170 1 0 -8.797573 3.272751 -3.321482 171 1 0 -10.013221 2.375366 -2.411051 172 8 0 -6.707974 2.368575 -4.322350 173 6 0 -3.297806 -2.741261 -3.654299 174 6 0 -1.875309 -3.988873 -2.278395 175 1 0 -0.096041 -3.130917 3.185102 176 8 0 -6.707070 4.277484 -2.434438 177 6 0 -3.297579 3.715440 2.682842 178 6 0 -1.873919 2.332083 3.921448 179 6 0 -5.513275 2.753512 -3.815035 180 6 0 -1.874330 -2.335074 -3.921519 181 7 0 -1.112970 -3.133064 -3.071196 182 8 0 -1.475397 -4.755137 -1.438870 183 6 0 -5.513163 3.762925 -2.810408 184 6 0 -1.873855 3.986777 2.279238 185 7 0 -1.112054 3.129642 3.071147 186 8 0 -1.476110 1.484133 4.679921 187 7 0 -4.406399 2.203154 -4.271528 188 8 0 -1.475862 -1.488340 -4.681004 189 1 0 -0.096472 -3.191613 -3.128373 190 7 0 -4.406901 4.217269 -2.257252 191 8 0 -1.473490 4.752879 1.439780 192 1 0 -0.095411 3.186879 3.127770 193 6 0 -3.297464 2.685552 -3.713407 194 6 0 -3.298082 3.657635 -2.737766 195 6 0 -1.873303 2.283024 -3.984109 196 6 0 -1.875293 3.925601 -2.329792 197 7 0 -1.112454 3.075947 -3.127085 198 8 0 -1.471840 1.444186 -4.750309 199 8 0 -1.478422 4.684983 -1.482216 200 1 0 -0.095908 3.133670 -3.184262 ---------------------------------------------------------------------

1.1_AAM-1: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z ---------------------------------------------------------------------

1 6 0 -8.053356 2.101131 -3.085117 2 6 0 -8.792658 3.254952 -2.432318 3 6 0 -9.402095 -0.628151 1.841437 4 6 0 -8.909982 0.428403 2.608176 5 6 0 -9.405154 1.852103 2.407489 6 6 0 -8.677557 2.672406 1.356499 7 6 0 -9.074527 2.674722 0.019056 8 6 0 -8.412816 3.403785 -0.972033 9 6 0 -8.591242 0.814346 -3.117648 10 6 0 -8.479257 -1.670180 -3.684144 11 6 0 -8.084135 -2.477150 -2.464034 12 6 0 -8.876468 -2.421711 -1.316480 13 6 0 -8.587136 -3.134724 -0.158131 14 6 0 -8.995278 -1.952559 2.015368 15 6 0 -9.468332 -3.039315 1.072464 16 6 0 -7.345582 4.208201 -0.565938 17 6 0 -7.582252 3.471989 1.685843 18 6 0 -6.932143 4.264065 0.755230 19 6 0 -6.639597 -0.025160 -4.193681 20 6 0 -6.787882 2.277418 -3.647464 21 6 0 -6.065524 1.234555 -4.206837 22 6 0 -7.968357 0.102423 3.587298 23 6 0 -8.103088 -2.216739 3.055667 24 6 0 -7.585923 -1.203371 3.846349 25 6 0 -7.443602 -3.934671 -0.175909 26 6 0 -6.951570 -3.295566 -2.422898 27 6 0 -6.627529 -4.037490 -1.293066 28 1 0 -6.868274 -1.423713 4.626729 29 1 0 -10.124778 -0.407797 1.058891 30 1 0 -9.345900 2.376697 3.362946 31 1 0 -10.461634 1.801965 2.127706 32 1 0 -9.918563 2.054104 -0.273644 33 1 0 -6.092024 4.882431 1.044683 34 1 0 -5.089440 1.400637 -4.646500 35 1 0 -9.581102 0.650723 -2.697542 36 1 0 -9.768150 -1.799068 -1.334771 37 1 0 -5.754705 -4.679912 -1.287688 38 1 0 -10.491784 -2.818014 0.756868 39 1 0 -9.479258 -3.998935 1.590979 40 1 0 -9.570414 -1.605699 -3.719699 41 1 0 -8.147683 -2.185802 -4.586486 42 1 0 -8.573891 4.181316 -2.965473 43 1 0 -9.868626 3.073290 -2.504873 44 8 0 -6.284308 3.569132 -3.706969 45 8 0 -6.687006 4.995381 -1.504150 46 8 0 -6.183549 -3.462694 -3.570447 47 8 0 -6.003020 -1.095776 -4.798189 48 8 0 -7.185131 -4.689894 0.959387 49 8 0 -7.725894 -3.532417 3.317946 50 8 0 -7.106343 3.446737 2.994558 51 8 0 -7.365508 1.128349 4.312896 52 6 0 -5.407360 4.651035 -1.797320 53 6 0 -5.195269 3.867926 -2.966063 54 7 0 -3.999989 3.487803 -3.367339 55 7 0 -4.418538 5.076656 -1.037646

S14

56 6 0 -3.010756 3.927445 -2.590960 57 6 0 -3.212125 4.703882 -1.468449 58 6 0 -1.529183 3.751310 -2.800573 59 6 0 -1.868593 5.076203 -0.906036 60 7 0 -0.945187 4.447850 -1.729954 61 8 0 -0.951554 3.177541 -3.680745 62 1 0 0.042831 4.713418 -1.725841 63 8 0 -1.619743 5.784486 0.042933 64 6 0 -4.874299 -1.592933 -4.250903 65 6 0 -4.961803 -2.874892 -3.638407 66 6 0 -7.905837 -0.268641 -3.665093 67 7 0 -3.897853 -3.532349 -3.222299 68 7 0 -3.743446 -0.930732 -4.376062 69 6 0 -6.429030 -3.818589 3.032198 70 6 0 -6.139351 -4.344678 1.742600 71 6 0 -6.002635 2.669268 3.124718 72 6 0 -6.138838 1.442985 3.822543 73 7 0 -4.908589 -4.533987 1.315518 74 7 0 -5.498132 -3.591351 3.937929 75 7 0 -4.877443 3.037028 2.542431 76 7 0 -5.149387 0.578222 3.941792 77 6 0 -2.684442 -1.596824 -3.925986 78 6 0 -4.022501 0.966286 3.356285 79 6 0 -2.754198 -2.868842 -3.397053 80 6 0 -4.259915 -3.839532 3.511268 81 6 0 -3.981691 -4.256397 2.228563 82 6 0 -3.891186 2.159841 2.677840 83 6 0 -2.512224 2.206947 2.087014 84 6 0 -2.722552 0.221835 3.241552 85 6 0 -1.245035 -1.164548 -3.960520 86 6 0 -1.351768 -3.328749 -3.101819 87 6 0 -2.950517 -3.708231 4.254788 88 6 0 -2.497283 -4.313871 2.053480 89 7 0 -1.894740 1.049281 2.515568 90 7 0 -1.973660 -4.013624 3.289827 91 7 0 -0.542918 -2.269411 -3.468542 92 8 0 -2.448172 -0.878954 3.671183 93 8 0 -2.033074 3.042145 1.350041 94 8 0 -2.750747 -3.432923 5.404473 95 8 0 -1.889018 -4.537834 1.028524 96 8 0 -0.767966 -0.125696 -4.328601 97 8 0 -0.985979 -4.395848 -2.658748 98 1 0 0.469100 -2.229853 -3.322990 99 1 0 -0.962004 -3.924199 3.441832 100 1 0 -0.902876 0.819983 2.253162 101 1 0 10.463369 -3.166523 -0.102554 102 6 0 9.428655 -3.434560 -0.334704 103 6 0 8.562523 -3.166438 0.888282 104 6 0 8.970235 -2.631309 -1.542382 105 1 0 9.405718 -4.499643 -0.570983 106 6 0 8.894651 -2.228875 1.864442 107 6 0 7.346423 -3.830947 1.047579 108 6 0 9.397331 -1.308428 -1.703326 109 6 0 8.061365 -3.119621 -2.486911 110 6 0 8.051142 -1.929719 2.938369

111 1 0 9.837156 -1.693049 1.778701 112 6 0 6.483141 -3.593256 2.105562 113 8 0 7.059995 -4.804894 0.106975 114 6 0 8.889224 -0.448739 -2.676488 115 1 0 10.134610 -0.920018 -1.004026 116 6 0 7.525329 -2.299547 -3.471150 117 8 0 7.643437 -4.451886 -2.459846 118 6 0 8.403256 -0.856977 3.945578 119 6 0 6.844993 -2.627914 3.032608 120 1 0 5.555145 -4.141314 2.209826 121 6 0 6.024202 -4.619833 -0.732407 122 6 0 9.382106 0.980895 -2.830706 123 6 0 7.906859 -0.971738 -3.519073 124 1 0 6.789051 -2.684565 -4.166045 125 6 0 6.331652 -4.583896 -2.118896 126 1 0 9.491754 -0.769722 4.006503 127 1 0 8.038164 -1.148718 4.931572 128 6 0 7.831211 0.499320 3.579941 129 8 0 6.060327 -2.423959 4.155467 130 7 0 4.798082 -4.506125 -0.272137 131 6 0 8.656691 2.039471 -2.016091 132 1 0 9.323600 1.253611 -3.886127 133 1 0 10.438300 1.005122 -2.546496 134 8 0 7.293208 -0.123866 -4.436771 135 7 0 5.405248 -4.624478 -3.053825 136 6 0 8.539698 1.370829 2.755118 137 6 0 6.597283 0.939968 4.061895 138 6 0 4.844743 -1.827727 4.085750 139 6 0 3.877724 -4.478737 -1.231741 140 6 0 9.059014 2.346697 -0.715749 141 6 0 7.589847 2.778814 -2.530610 142 6 0 6.084822 0.347608 -4.040889 143 6 0 4.159411 -4.608138 -2.573125 144 6 0 8.079228 2.644232 2.431411 145 1 0 9.500248 1.047980 2.359847 146 6 0 6.100682 2.205626 3.781320 147 8 0 5.904326 0.121076 4.940960 148 6 0 4.763526 -0.474495 4.517910 149 7 0 3.780349 -2.535731 3.762091 150 6 0 2.402671 -4.310404 -1.062388 151 6 0 8.440718 3.323645 0.062793 152 1 0 9.888826 1.791772 -0.284248 153 6 0 6.967545 3.791378 -1.812847 154 8 0 7.118627 2.478696 -3.808120 155 6 0 5.983101 1.735474 -3.762703 156 7 0 5.068686 -0.481516 -3.892155 157 6 0 2.847376 -4.684758 -3.316133 158 6 0 8.858529 3.548088 1.499965 159 6 0 6.857798 3.041498 2.975403 160 1 0 5.161080 2.538865 4.207338 161 7 0 3.622543 0.175546 4.621818 162 6 0 2.632493 -1.867593 3.883403 163 7 0 1.872811 -4.547056 -2.314269 164 8 0 1.813005 -3.988160 -0.054827 165 6 0 7.392598 4.041572 -0.517660

S15

166 1 0 6.145835 4.349085 -2.245089 167 7 0 4.858021 2.307779 -3.383086 168 6 0 3.947696 0.109055 -3.489676 169 8 0 2.644048 -4.848460 -4.487582 170 1 0 8.698374 4.591533 1.773907 171 1 0 9.925943 3.333435 1.601041 172 8 0 6.458993 4.355856 2.766125 173 6 0 2.556398 -0.553283 4.298968 174 6 0 1.227798 -2.388140 3.716920 175 1 0 0.862900 -4.559760 -2.495008 176 8 0 6.813566 5.072486 0.210299 177 6 0 3.840535 1.464839 -3.260217 178 6 0 2.632659 -0.523798 -3.134319 179 6 0 5.355078 4.595899 2.026101 180 6 0 1.105302 -0.170719 4.423219 181 7 0 0.412942 -1.340791 4.084912 182 8 0 0.870887 -3.496475 3.374588 183 6 0 5.539673 4.952036 0.659113 184 6 0 2.469981 1.743406 -2.711907 185 7 0 1.827319 0.518747 -2.729230 186 8 0 2.325530 -1.697460 -3.178092 187 7 0 4.171559 4.564666 2.604568 188 8 0 0.613088 0.865914 4.774919 189 1 0 -0.604355 -1.345113 3.987321 190 7 0 4.532986 5.245997 -0.139670 191 8 0 2.032371 2.782233 -2.272702 192 1 0 0.917381 0.346752 -2.283433 193 6 0 3.168821 4.891908 1.793038 194 6 0 3.342687 5.211602 0.461875 195 6 0 1.702732 4.994590 2.129235 196 6 0 1.987043 5.472927 -0.135207 197 7 0 1.104898 5.384321 0.925108 198 8 0 1.149721 4.805725 3.176865 199 8 0 1.696224 5.674162 -1.293978 200 1 0 0.099416 5.540627 0.808417 201 8 0 -0.115750 -0.286174 -1.087402 202 6 0 -0.907937 -1.108242 -0.609641 203 6 0 -2.360429 -0.763625 -0.518451 204 7 0 -0.508631 -2.303766 -0.174482 205 6 0 -2.709107 0.575043 -0.693520 206 6 0 -3.364581 -1.705839 -0.275722 207 1 0 0.463001 -2.575922 -0.257774 208 1 0 -1.111052 -3.004819 0.237388 209 6 0 -4.032853 0.978494 -0.576081 210 1 0 -1.920560 1.291299 -0.895780 211 6 0 -4.684632 -1.294478 -0.167953 212 1 0 -3.136234 -2.764626 -0.191717 213 6 0 -5.037636 0.050854 -0.300121 214 1 0 -4.288742 2.030154 -0.679064 215 1 0 -5.460591 -2.028017 0.023773 216 8 0 0.586896 0.514207 1.806426 217 6 0 1.204864 1.172648 0.957376 218 6 0 2.581684 0.748981 0.600519 219 7 0 0.719707 2.287138 0.385978 220 6 0 3.560594 1.670404 0.241383

221 6 0 2.909177 -0.603936 0.708984 222 1 0 1.086179 2.585864 -0.512324 223 1 0 -0.220143 2.583991 0.637737 224 6 0 4.855848 1.244520 -0.014194 225 1 0 3.312203 2.719499 0.149573 226 6 0 4.203261 -1.025125 0.451274 227 1 0 2.141407 -1.317402 0.987116 228 6 0 5.191737 -0.103188 0.087674 229 1 0 5.616632 1.964405 -0.300047 230 1 0 4.449407 -2.079652 0.539653 231 6 0 6.593397 -0.546076 -0.178776 232 1 0 6.614901 -1.430736 -0.820035 233 1 0 7.169022 0.244298 -0.660848 234 1 0 7.100800 -0.799602 0.754355 235 6 0 -6.465248 0.473131 -0.125478 236 1 0 -7.128693 -0.082922 -0.795182 237 1 0 -6.804419 0.274417 0.896247 238 1 0 -6.592256 1.537129 -0.326616 ---------------------------------------------------------------------

1.1_AAM-2: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.005507 2.096068 -3.088854 2 6 0 -8.588066 3.332858 -2.431972 3 6 0 -9.394883 -0.268520 2.035366 4 6 0 -8.837183 0.803211 2.732768 5 6 0 -9.261829 2.240719 2.468085 6 6 0 -8.477286 2.960160 1.382341 7 6 0 -8.862756 2.898178 0.042873 8 6 0 -8.144834 3.500698 -0.991865 9 6 0 -8.666739 0.869284 -3.071327 10 6 0 -8.847486 -1.616125 -3.542507 11 6 0 -8.439772 -2.369713 -2.291005 12 6 0 -9.156632 -2.239293 -1.101364 13 6 0 -8.787210 -2.883847 0.078416 14 6 0 -9.015594 -1.598343 2.240840 15 6 0 -9.571524 -2.706090 1.366625 16 6 0 -7.006793 4.231999 -0.639149 17 6 0 -7.331053 3.704461 1.666681 18 6 0 -6.603254 4.355186 0.681268 19 6 0 -6.915840 -0.157129 -4.318667 20 6 0 -6.764895 2.138666 -3.726032 21 6 0 -6.215573 1.038582 -4.361593 22 6 0 -7.871864 0.487851 3.691608 23 6 0 -8.076062 -1.846239 3.243865 24 6 0 -7.506362 -0.816728 3.977716 25 6 0 -7.650357 -3.693232 0.029994 26 6 0 -7.322929 -3.207672 -2.276049 27 6 0 -6.925534 -3.889700 -1.135917 28 1 0 -6.767180 -1.028348 4.740354 29 1 0 -10.140510 -0.057836 1.271787 30 1 0 -9.179659 2.805975 3.398192

S16

31 1 0 -10.317190 2.235246 2.179864 32 1 0 -9.754304 2.329844 -0.212851 33 1 0 -5.722201 4.931626 0.935627 34 1 0 -5.265718 1.110927 -4.877831 35 1 0 -9.629373 0.801375 -2.569653 36 1 0 -10.039150 -1.603582 -1.093588 37 1 0 -6.058995 -4.539781 -1.149795 38 1 0 -10.609728 -2.471362 1.114906 39 1 0 -9.569627 -3.644533 1.923473 40 1 0 -9.927077 -1.444019 -3.513560 41 1 0 -8.630205 -2.223244 -4.422626 42 1 0 -8.301994 4.216195 -3.005369 43 1 0 -9.679041 3.260083 -2.455954 44 8 0 -6.116546 3.361513 -3.774598 45 8 0 -6.287995 4.911764 -1.618322 46 8 0 -6.651733 -3.417833 -3.471461 47 8 0 -6.414698 -1.257255 -5.005365 48 8 0 -7.296624 -4.365676 1.187630 49 8 0 -7.701439 -3.156998 3.537775 50 8 0 -6.896250 3.784547 2.987763 51 8 0 -7.253963 1.527829 4.382403 52 6 0 -5.064538 4.417306 -1.943001 53 6 0 -4.987851 3.529291 -3.051388 54 7 0 -3.869529 2.942263 -3.423357 55 7 0 -3.998599 4.805294 -1.271831 56 6 0 -2.807837 3.314614 -2.711337 57 6 0 -2.862129 4.250533 -1.698187 58 6 0 -1.375464 2.891220 -2.902240 59 6 0 -1.453884 4.536568 -1.243225 60 7 0 -0.663257 3.669179 -1.980381 61 8 0 -0.908782 2.096769 -3.671446 62 1 0 0.355880 3.650565 -1.961907 63 8 0 -1.077759 5.359667 -0.441100 64 6 0 -5.275699 -1.804201 -4.519843 65 6 0 -5.404986 -2.924182 -3.650292 66 6 0 -8.138359 -0.281821 -3.658220 67 7 0 -4.367090 -3.524828 -3.107039 68 7 0 -4.111112 -1.317047 -4.894457 69 6 0 -6.422705 -3.459830 3.184502 70 6 0 -6.201445 -3.971040 1.877390 71 6 0 -5.807711 3.012562 3.228806 72 6 0 -6.000328 1.804535 3.948088 73 7 0 -4.996728 -4.108151 1.362442 74 7 0 -5.443958 -3.257338 4.042081 75 7 0 -4.640926 3.366541 2.727438 76 7 0 -5.028590 0.936728 4.154213 77 6 0 -3.069135 -1.956305 -4.364867 78 6 0 -3.863098 1.303608 3.632662 79 6 0 -3.197131 -3.008383 -3.484461 80 6 0 -4.230702 -3.479394 3.535510 81 6 0 -4.014972 -3.822537 2.217306 82 6 0 -3.673464 2.484390 2.947367 83 6 0 -2.272019 2.489908 2.411152 84 6 0 -2.577287 0.529474 3.587356 85 6 0 -1.602521 -1.729867 -4.634676

86 6 0 -1.824320 -3.471673 -3.099736 87 6 0 -2.892107 -3.391123 4.224550 88 6 0 -2.531452 -3.806996 1.960700 89 7 0 -1.702891 1.318713 2.871770 90 7 0 -1.959525 -3.589330 3.194814 91 7 0 -0.955734 -2.680453 -3.824070 92 8 0 -2.344677 -0.564327 4.054409 93 8 0 -1.748702 3.300012 1.678117 94 8 0 -2.644315 -3.224766 5.386624 95 8 0 -1.960727 -3.920016 0.897447 96 8 0 -1.072488 -0.956381 -5.380492 97 8 0 -1.530964 -4.345910 -2.311603 98 1 0 0.044618 -2.869829 -3.875773 99 1 0 -0.944069 -3.538180 3.346283 100 1 0 -0.746961 1.013397 2.574815 101 1 0 10.083326 -3.768820 -0.281342 102 6 0 9.015128 -3.931173 -0.450943 103 6 0 8.255434 -3.552129 0.812240 104 6 0 8.577318 -3.108739 -1.652401 105 1 0 8.867411 -4.992039 -0.659111 106 6 0 8.723808 -2.579144 1.695858 107 6 0 7.024306 -4.135150 1.115631 108 6 0 9.161224 -1.864663 -1.916912 109 6 0 7.529641 -3.507716 -2.488065 110 6 0 7.995647 -2.161233 2.811102 111 1 0 9.685195 -2.110636 1.497007 112 6 0 6.271193 -3.772861 2.223261 113 8 0 6.575662 -5.149561 0.281102 114 6 0 8.684178 -0.989812 -2.894474 115 1 0 9.997936 -1.546739 -1.298686 116 6 0 7.036889 -2.683300 -3.487124 117 8 0 6.937802 -4.757365 -2.319834 118 6 0 8.490356 -1.062464 3.726629 119 6 0 6.763069 -2.771484 3.044393 120 1 0 5.325109 -4.254781 2.438219 121 6 0 5.476068 -4.888347 -0.458939 122 6 0 9.311066 0.371470 -3.154316 123 6 0 7.588070 -1.425449 -3.638989 124 1 0 6.198949 -2.998181 -4.095524 125 6 0 5.659824 -4.725536 -1.856447 126 1 0 9.583984 -1.060352 3.718390 127 1 0 8.167021 -1.267088 4.748353 128 6 0 8.006148 0.313610 3.312199 129 8 0 6.086682 -2.421831 4.199566 130 7 0 4.296609 -4.805050 0.121393 131 6 0 8.754004 1.545941 -2.362108 132 1 0 9.215505 0.596231 -4.218362 133 1 0 10.379762 0.297756 -2.932269 134 8 0 7.007946 -0.539317 -4.541940 135 7 0 4.654497 -4.541354 -2.690747 136 6 0 8.761386 1.082104 2.429465 137 6 0 6.829675 0.882328 3.806823 138 6 0 4.906374 -1.760068 4.149849 139 6 0 3.296037 -4.604023 -0.730480 140 6 0 9.254224 1.852302 -1.094376

S17

141 6 0 7.759733 2.392901 -2.860770 142 6 0 5.901246 0.070444 -4.053654 143 6 0 3.461825 -4.497013 -2.096588 144 6 0 8.411136 2.376802 2.058617 145 1 0 9.681714 0.659825 2.032097 146 6 0 6.437365 2.172222 3.468985 147 8 0 6.116882 0.190750 4.775945 148 6 0 4.922323 -0.375071 4.478720 149 7 0 3.792672 -2.429036 3.930061 150 6 0 1.838805 -4.453163 -0.400676 151 6 0 8.800998 2.930691 -0.336348 152 1 0 10.019600 1.206078 -0.670344 153 6 0 7.318325 3.512703 -2.170281 154 8 0 7.148697 2.093871 -4.080288 155 6 0 5.954527 1.476095 -3.877768 156 7 0 4.854220 -0.649887 -3.698513 157 6 0 2.096913 -4.312281 -2.714059 158 6 0 9.270222 3.155827 1.084409 159 6 0 7.240177 2.905736 2.606276 160 1 0 5.544899 2.608520 3.903398 161 7 0 3.820722 0.333957 4.624797 162 6 0 2.690275 -1.696951 4.081496 163 7 0 1.217045 -4.357496 -1.641825 164 8 0 1.309046 -4.389376 0.677897 165 6 0 7.839124 3.761712 -0.911871 166 1 0 6.555577 4.155423 -2.592085 167 7 0 4.931450 2.176746 -3.427288 168 6 0 3.845718 0.066769 -3.219393 169 8 0 1.788449 -4.145555 -3.870876 170 1 0 9.231932 4.219536 1.322228 171 1 0 10.307852 2.824557 1.180719 172 8 0 6.959212 4.245162 2.362618 173 6 0 2.701849 -0.362492 4.431953 174 6 0 1.259573 -2.151369 3.997757 175 1 0 0.198553 -4.359486 -1.769826 176 8 0 7.427682 4.880053 -0.200472 177 6 0 3.869183 1.443528 -3.116614 178 6 0 2.564232 -0.417136 -2.605758 179 6 0 5.897081 4.583865 1.596548 180 6 0 1.277716 0.086017 4.638178 181 7 0 0.515881 -1.067240 4.407119 182 8 0 0.841303 -3.236192 3.653578 183 6 0 6.143123 4.917363 0.234408 184 6 0 2.583390 1.881859 -2.470510 185 7 0 1.867347 0.727648 -2.277288 186 8 0 2.204009 -1.549992 -2.370914 187 7 0 4.699261 4.657722 2.140659 188 8 0 0.852480 1.160712 4.964032 189 1 0 -0.505359 -1.037663 4.371406 190 7 0 5.189713 5.297089 -0.591803 191 8 0 2.253484 3.000337 -2.121382 192 1 0 0.938134 0.664105 -1.792843 193 6 0 3.747917 5.055621 1.296076 194 6 0 3.982054 5.355622 -0.030922 195 6 0 2.271821 5.196306 1.570755

196 6 0 2.669382 5.706917 -0.684655 197 7 0 1.726191 5.542213 0.331628 198 8 0 1.679034 5.039150 2.603594 199 8 0 2.451026 6.046808 -1.817003 200 1 0 0.723248 5.660928 0.171689 201 8 0 -0.426208 0.468301 -1.091223 202 6 0 -1.027948 -0.544120 -0.701902 203 6 0 -2.485052 -0.412700 -0.443144 204 7 0 -0.429357 -1.733093 -0.554576 205 6 0 -2.977301 0.884046 -0.272606 206 6 0 -3.370019 -1.486538 -0.473483 207 1 0 0.537610 -1.806270 -0.846504 208 1 0 -0.858403 -2.520095 -0.076593 209 6 0 -4.333711 1.107117 -0.113728 210 1 0 -2.270038 1.704667 -0.261942 211 6 0 -4.730663 -1.251600 -0.328055 212 1 0 -3.021603 -2.505680 -0.608106 213 6 0 -5.231193 0.034908 -0.145273 214 1 0 -4.705863 2.118602 0.037233 215 1 0 -5.415952 -2.088853 -0.358641 216 8 0 0.685214 0.538005 1.978612 217 6 0 1.374305 1.250255 1.231899 218 6 0 2.733708 0.784975 0.850264 219 7 0 0.967869 2.434957 0.762337 220 6 0 3.735829 1.674998 0.469312 221 6 0 3.008698 -0.581799 0.904187 222 1 0 1.444148 2.862806 -0.017930 223 1 0 0.056397 2.800733 1.030223 224 6 0 4.988527 1.204562 0.111867 225 1 0 3.537397 2.737560 0.437849 226 6 0 4.267397 -1.047365 0.553576 227 1 0 2.224395 -1.270484 1.201349 228 6 0 5.267129 -0.161203 0.142693 229 1 0 5.761205 1.899340 -0.206841 230 1 0 4.475425 -2.112752 0.591025 231 6 0 6.615380 -0.652628 -0.269571 232 1 0 7.074096 0.032191 -0.982739 233 1 0 7.286410 -0.722359 0.590386 234 1 0 6.553116 -1.641297 -0.726235 235 6 0 -6.700961 0.265139 0.004788 236 1 0 -7.222905 -0.652072 0.279627 237 1 0 -6.898833 1.016609 0.769850 238 1 0 -7.137207 0.631383 -0.929307 ---------------------------------------------------------------------

1.1_AAM-3: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.449677 0.047218 3.086755 2 6 0 -8.982257 -1.329840 3.451453 3 6 0 -8.757085 -2.228234 -2.218653 4 6 0 -8.127640 -3.421394 -1.857514 5 6 0 -8.666632 -4.262074 -0.713078

S18

6 6 0 -8.153117 -3.839202 0.656410 7 6 0 -8.809862 -2.884826 1.435188 8 6 0 -8.331280 -2.460316 2.678972 9 6 0 -9.061549 0.795708 2.086034 10 6 0 -9.375462 2.810381 0.622048 11 6 0 -8.733664 2.514520 -0.714942 12 6 0 -9.113654 1.423291 -1.491032 13 6 0 -8.510242 1.127134 -2.712911 14 6 0 -8.246910 -1.355258 -3.177620 15 6 0 -8.959512 -0.065650 -3.533366 16 6 0 -7.195606 -3.097591 3.176743 17 6 0 -6.973156 -4.371820 1.180939 18 6 0 -6.507068 -4.054372 2.445072 19 6 0 -7.597828 2.649791 2.449510 20 6 0 -7.374000 0.648767 3.745886 21 6 0 -6.958760 1.946078 3.465146 22 6 0 -6.968783 -3.757462 -2.559243 23 6 0 -7.050520 -1.719933 -3.800262 24 6 0 -6.422748 -2.925403 -3.529880 25 6 0 -7.496709 1.982415 -3.147815 26 6 0 -7.707206 3.324727 -1.196842 27 6 0 -7.083486 3.084181 -2.410542 28 1 0 -5.511960 -3.201148 -4.047923 29 1 0 -9.679076 -1.955785 -1.709637 30 1 0 -8.414430 -5.310345 -0.880831 31 1 0 -9.757625 -4.182255 -0.708786 32 1 0 -9.714456 -2.426016 1.042852 33 1 0 -5.608337 -4.513882 2.836413 34 1 0 -6.139465 2.394793 4.014724 35 1 0 -9.907611 0.361010 1.559026 36 1 0 -9.917836 0.781933 -1.136873 37 1 0 -6.301606 3.739496 -2.776825 38 1 0 -10.032328 -0.210476 -3.377251 39 1 0 -8.805285 0.147320 -4.592372 40 1 0 -10.419449 2.485519 0.599370 41 1 0 -9.362014 3.884904 0.807607 42 1 0 -8.840899 -1.497000 4.520414 43 1 0 -10.058049 -1.340051 3.254609 44 8 0 -6.746557 -0.073910 4.756563 45 8 0 -6.745242 -2.755393 4.451052 46 8 0 -7.396412 4.447376 -0.449413 47 8 0 -7.258113 3.973669 2.209758 48 8 0 -6.925126 1.744506 -4.394330 49 8 0 -6.539315 -0.880002 -4.778662 50 8 0 -6.257129 -5.266795 0.396044 51 8 0 -6.317271 -4.957449 -2.262619 52 6 0 -5.555623 -2.105249 4.450975 53 6 0 -5.570328 -0.680770 4.479418 54 7 0 -4.481688 0.035463 4.285336 55 7 0 -4.444301 -2.808840 4.388253 56 6 0 -3.377357 -0.696268 4.147011 57 6 0 -3.347022 -2.068655 4.256734 58 6 0 -1.985050 -0.222970 3.872568 59 6 0 -1.915594 -2.527634 4.170502 60 7 0 -1.193797 -1.342453 3.915256

61 8 0 -1.624770 0.919328 3.649868 62 1 0 -0.174549 -1.312279 3.792725 63 8 0 -1.457061 -3.624383 4.307174 64 6 0 -6.117835 4.320996 1.551726 65 6 0 -6.186113 4.548341 0.148044 66 6 0 -8.662800 2.085514 1.741228 67 7 0 -5.153739 4.949929 -0.564709 68 7 0 -5.022677 4.557758 2.247428 69 6 0 -5.449973 -0.119628 -4.504450 70 6 0 -5.652019 1.281824 -4.366086 71 6 0 -5.131216 -4.812891 -0.200033 72 6 0 -5.135672 -4.769827 -1.623848 73 7 0 -4.662410 2.137265 -4.214418 74 7 0 -4.256503 -0.673245 -4.429831 75 7 0 -4.083320 -4.457938 0.516773 76 7 0 -4.055553 -4.510794 -2.329615 77 6 0 -3.994694 4.997113 1.517653 78 6 0 -2.985231 -4.227917 -1.590535 79 6 0 -4.050750 5.163939 0.149165 80 6 0 -3.267528 0.205696 -4.259599 81 6 0 -3.460733 1.567148 -4.174946 82 6 0 -3.012114 -4.149140 -0.215151 83 6 0 -1.646737 -3.721663 0.251615 84 6 0 -1.596975 -3.910785 -2.065715 85 6 0 -2.625314 5.415510 1.995525 86 6 0 -2.714547 5.674803 -0.333718 87 6 0 -1.800558 -0.081075 -4.088199 88 6 0 -2.120437 2.236257 -4.011605 89 7 0 -0.885389 -3.618186 -0.898180 90 7 0 -1.207458 1.167920 -3.963824 91 7 0 -1.959145 5.807644 0.832272 92 8 0 -1.168973 -3.899873 -3.189278 93 8 0 -1.266716 -3.509384 1.382307 94 8 0 -1.269162 -1.163804 -4.032594 95 8 0 -1.865611 3.405345 -3.945380 96 8 0 -2.194380 5.428757 3.117967 97 8 0 -2.362310 5.934168 -1.453078 98 1 0 -0.957520 5.984910 0.795941 99 1 0 -0.201931 1.323772 -3.919020 100 1 0 0.131407 -3.491348 -0.860926 101 1 0 9.867476 3.362990 -1.326459 102 6 0 8.780994 3.445249 -1.419931 103 6 0 8.265579 2.306092 -2.272396 104 6 0 8.175697 3.416104 -0.031875 105 1 0 8.558084 4.397711 -1.902345 106 6 0 8.942418 1.094538 -2.412597 107 6 0 7.044699 2.451186 -2.930563 108 6 0 8.743605 2.579532 0.927458 109 6 0 7.056135 4.161699 0.352279 110 6 0 8.439113 0.041575 -3.179974 111 1 0 9.900426 0.968493 -1.913022 112 6 0 6.504461 1.447269 -3.713123 113 8 0 6.455308 3.699775 -2.853533 114 6 0 8.259958 2.449205 2.226616 115 1 0 9.613265 1.991383 0.641808

S19

116 6 0 6.561783 4.097124 1.648144 117 8 0 6.441656 5.030604 -0.543053 118 6 0 9.182302 -1.281504 -3.333402 119 6 0 7.215869 0.260660 -3.816351 120 1 0 5.563061 1.583324 -4.230017 121 6 0 5.252794 3.890510 -2.269898 122 6 0 8.947067 1.504472 3.194930 123 6 0 7.157204 3.238216 2.563186 124 1 0 5.702120 4.692480 1.935178 125 6 0 5.242096 4.647752 -1.065019 126 1 0 10.251012 -1.098057 -3.190322 127 1 0 9.043195 -1.654506 -4.349660 128 6 0 8.731175 -2.339101 -2.339162 129 8 0 6.744925 -0.747310 -4.643891 130 7 0 4.154286 3.474588 -2.864027 131 6 0 8.487332 0.059768 3.112326 132 1 0 8.791706 1.863719 4.213975 133 1 0 10.022184 1.536763 2.995976 134 8 0 6.620253 3.164295 3.847589 135 7 0 4.124786 5.038210 -0.483442 136 6 0 9.310697 -2.415050 -1.066000 137 6 0 7.668989 -3.208425 -2.602847 138 6 0 5.640978 -1.415398 -4.252933 139 6 0 3.036782 3.861011 -2.251955 140 6 0 9.147494 -0.909352 2.359080 141 6 0 7.370583 -0.357172 3.838116 142 6 0 5.454841 2.464829 3.878846 143 6 0 3.015696 4.637928 -1.111606 144 6 0 8.811104 -3.223398 -0.044958 145 1 0 10.155065 -1.765370 -0.846551 146 6 0 7.144835 -4.041083 -1.624263 147 8 0 7.093431 -3.249514 -3.869629 148 6 0 5.816451 -2.784135 -3.918342 149 7 0 4.472516 -0.812357 -4.214772 150 6 0 1.619580 3.566962 -2.663677 151 6 0 8.737375 -2.248068 2.307914 152 1 0 10.006929 -0.610294 1.762985 153 6 0 6.970498 -1.677747 3.886868 154 8 0 6.708054 0.598066 4.590598 155 6 0 5.521201 1.071128 4.149764 156 7 0 4.323528 3.088482 3.626379 157 6 0 1.567764 4.907429 -0.760463 158 6 0 9.406047 -3.228926 1.357285 159 6 0 7.689565 -3.995629 -0.355945 160 1 0 6.299085 -4.681188 -1.842485 161 7 0 4.808431 -3.586478 -3.644663 162 6 0 3.470245 -1.627056 -3.897883 163 7 0 0.838777 4.275117 -1.764337 164 8 0 1.246025 2.851785 -3.561469 165 6 0 7.662211 -2.609828 3.123413 166 1 0 6.124471 -1.976601 4.493091 167 7 0 4.479210 0.273173 4.035387 168 6 0 3.264526 2.283606 3.586585 169 8 0 1.115704 5.545658 0.158176 170 1 0 9.334520 -4.236146 1.771826

171 1 0 10.467808 -2.977178 1.282211 172 8 0 7.125914 -4.761416 0.652705 173 6 0 3.621836 -2.976082 -3.662438 174 6 0 2.025154 -1.266709 -3.723399 175 1 0 -0.166458 4.123446 -1.668606 176 8 0 7.233598 -3.939541 3.176347 177 6 0 3.352512 0.913877 3.731502 178 6 0 1.819815 2.653580 3.380369 179 6 0 5.965491 -4.348744 1.208153 180 6 0 2.258261 -3.569455 -3.422698 181 7 0 1.386699 -2.465924 -3.473742 182 8 0 1.541420 -0.156341 -3.742217 183 6 0 6.008547 -4.088595 2.605936 184 6 0 1.977416 0.337764 3.562775 185 7 0 1.152269 1.421594 3.414322 186 8 0 1.310837 3.732630 3.258928 187 7 0 4.861505 -4.224240 0.500758 188 8 0 1.950755 -4.713951 -3.237721 189 1 0 0.372649 -2.573104 -3.472600 190 7 0 4.925526 -3.914544 3.330464 191 8 0 1.640709 -0.831288 3.567743 192 1 0 0.138649 1.328850 3.336224 193 6 0 3.781605 -3.955597 1.238873 194 6 0 3.801157 -3.884958 2.614923 195 6 0 2.372030 -3.702077 0.780407 196 6 0 2.390506 -3.720330 3.111787 197 7 0 1.626929 -3.614249 1.932414 198 8 0 1.966216 -3.577317 -0.360418 199 8 0 1.974480 -3.707789 4.234212 200 1 0 0.612269 -3.492329 1.925210 201 1 0 -1.755212 2.396310 2.318052 202 7 0 -1.463228 2.875381 1.477516 203 6 0 -1.928612 2.506364 0.279483 204 1 0 -0.581111 3.374699 1.500279 205 6 0 -3.034937 1.511847 0.242528 206 8 0 -1.489827 2.956762 -0.788734 207 6 0 -4.031280 1.449751 1.215164 208 6 0 -3.073080 0.638726 -0.842910 209 6 0 -5.070878 0.548934 1.058691 210 1 0 -4.014439 2.105938 2.080179 211 6 0 -4.096547 -0.287629 -0.968952 212 1 0 -2.279044 0.689667 -1.576584 213 6 0 -5.121349 -0.320703 -0.026539 214 1 0 -5.866951 0.512702 1.789147 215 1 0 -4.108863 -0.983515 -1.804046 216 1 0 -0.237972 1.604797 -1.236315 217 7 0 0.578370 1.015144 -1.097614 218 6 0 1.452213 1.473081 -0.172879 219 1 0 0.924445 0.516391 -1.908457 220 6 0 2.796010 0.839471 -0.140682 221 8 0 1.194833 2.390197 0.606834 222 6 0 3.841598 1.611809 0.363656 223 6 0 3.041373 -0.452332 -0.601925 224 6 0 5.129660 1.108340 0.369448 225 1 0 3.625818 2.607134 0.737298

S20

226 6 0 4.334055 -0.954531 -0.585964 227 1 0 2.224185 -1.081156 -0.941720 228 6 0 5.388109 -0.172778 -0.110626 229 1 0 5.952188 1.707903 0.741340 230 1 0 4.529085 -1.965358 -0.937993 231 6 0 -6.271515 -1.263509 -0.139207 232 1 0 -6.415743 -1.795361 0.801814 233 1 0 -7.200691 -0.725800 -0.354628 234 1 0 -6.113378 -1.990904 -0.934173 235 6 0 6.772447 -0.718184 -0.074741 236 1 0 7.522646 0.073402 -0.011977 237 1 0 6.897130 -1.364710 0.796361 238 1 0 6.970683 -1.309074 -0.965364 ---------------------------------------------------------------------

1.1_CCM-1: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.231763 1.734967 -3.065300 2 6 0 8.881117 0.517199 -3.700077 3 6 0 9.015204 -1.524366 1.634945 4 6 0 8.559842 -2.659990 0.970162 5 6 0 9.269518 -3.195372 -0.259686 6 6 0 8.667681 -2.665642 -1.543983 7 6 0 9.051531 -1.424434 -2.058676 8 6 0 8.434818 -0.832797 -3.161042 9 6 0 8.767457 2.329992 -1.922266 10 6 0 8.739734 3.963681 0.014613 11 6 0 8.131994 3.260527 1.213861 12 6 0 8.733340 2.138112 1.777706 13 6 0 8.198684 1.467621 2.876629 14 6 0 8.396204 -1.023173 2.779059 15 6 0 8.885805 0.244042 3.445162 16 6 0 7.397872 -1.554216 -3.755768 17 6 0 7.671414 -3.363004 -2.228350 18 6 0 7.034806 -2.822050 -3.334937 19 6 0 7.057450 3.990391 -1.893988 20 6 0 7.074776 2.315090 -3.588960 21 6 0 6.499141 3.450919 -3.042120 22 6 0 7.425746 -3.287294 1.490163 23 6 0 7.290723 -1.717270 3.270874 24 6 0 6.794667 -2.852015 2.645413 25 6 0 7.006027 1.956724 3.413181 26 6 0 6.945263 3.704789 1.798769 27 6 0 6.368804 3.073084 2.890621 28 1 0 5.936386 -3.377376 3.047027 29 1 0 9.895265 -1.012722 1.252112 30 1 0 9.227129 -4.285715 -0.258837 31 1 0 10.322190 -2.902712 -0.209932 32 1 0 9.849853 -0.882322 -1.556758 33 1 0 6.240216 -3.362247 -3.834308 34 1 0 5.610577 3.887471 -3.480509 35 1 0 9.661480 1.894709 -1.481553

36 1 0 9.665155 1.774868 1.349972 37 1 0 5.458227 3.453653 3.338465 38 1 0 9.963691 0.337877 3.286134 39 1 0 8.708761 0.187488 4.519961 40 1 0 9.822706 3.812285 0.030464 41 1 0 8.551931 5.036060 0.085778 42 1 0 8.696771 0.541680 -4.775693 43 1 0 9.962088 0.597583 -3.552435 44 8 0 6.452015 1.709280 -4.680834 45 8 0 6.674525 -0.959876 -4.789854 46 8 0 6.393637 4.880527 1.306665 47 8 0 6.492540 5.136373 -1.344889 48 8 0 6.525804 1.370862 4.574307 49 8 0 6.745511 -1.294239 4.470845 50 8 0 7.298981 -4.635479 -1.797390 51 8 0 6.994895 -4.443355 0.857131 52 6 0 5.498008 -0.442464 -4.358715 53 6 0 5.375840 0.971367 -4.311932 54 7 0 4.297396 1.577818 -3.854296 55 7 0 4.548264 -1.252491 -3.931763 56 6 0 3.352284 0.747122 -3.430515 57 6 0 3.477030 -0.624101 -3.461752 58 6 0 2.050546 1.082953 -2.764686 59 6 0 2.258987 -1.216866 -2.819356 60 7 0 1.476655 -0.135004 -2.460782 61 8 0 1.595768 2.177619 -2.518229 62 1 0 0.653621 -0.256291 -1.864644 63 8 0 1.998540 -2.386184 -2.639202 64 6 0 5.270349 4.992681 -0.772386 65 6 0 5.222818 4.815281 0.638514 66 6 0 8.188704 3.433833 -1.293806 67 7 0 4.097157 4.639969 1.298594 68 7 0 4.187309 5.041521 -1.521779 69 6 0 5.496625 -0.768356 4.493709 70 6 0 5.379709 0.647669 4.552157 71 6 0 6.041454 -4.692157 -1.284002 72 6 0 5.874433 -4.431753 0.104325 73 7 0 4.222643 1.262544 4.693130 74 7 0 4.457850 -1.575425 4.561458 75 7 0 5.030292 -4.965889 -2.080164 76 7 0 4.690465 -4.252646 0.655728 77 6 0 3.053503 4.883423 -0.838454 78 6 0 3.674691 -4.459749 -0.182229 79 6 0 3.015804 4.671316 0.524367 80 6 0 3.297970 -0.938945 4.710601 81 6 0 3.183228 0.433792 4.779657 82 6 0 3.841511 -4.879439 -1.485995 83 6 0 2.489817 -5.197292 -2.062294 84 6 0 2.198666 -4.337315 0.079269 85 6 0 1.638663 4.876999 -1.357182 86 6 0 1.587085 4.466244 0.938477 87 6 0 1.927556 -1.535178 4.868855 88 6 0 1.733571 0.774354 5.021771 89 7 0 1.594359 -4.881978 -1.029545 90 7 0 1.103948 -0.465076 5.163736

S21

91 7 0 0.860606 4.581393 -0.229412 92 8 0 1.642392 -3.831696 1.034350 93 8 0 2.201852 -5.641797 -3.139001 94 8 0 1.605313 -2.697346 4.759100 95 8 0 1.212842 1.856074 5.082592 96 8 0 1.222969 5.083656 -2.464683 97 8 0 1.161816 4.229794 2.047311 98 1 0 -0.152159 4.451211 -0.291825 99 1 0 0.085070 -0.573319 5.132867 100 1 0 0.580098 -5.025105 -1.118042 101 1 0 -10.403952 2.243923 1.928580 102 6 0 -9.346468 2.457546 2.108615 103 6 0 -8.660891 1.183757 2.575339 104 6 0 -8.734720 3.007214 0.832731 105 1 0 -9.289330 3.210539 2.896193 106 6 0 -9.135780 -0.089674 2.258050 107 6 0 -7.492585 1.253901 3.334395 108 6 0 -9.141483 2.500934 -0.405954 109 6 0 -7.725902 3.973908 0.822604 110 6 0 -8.479087 -1.248514 2.673576 111 1 0 -10.046582 -0.182320 1.670890 112 6 0 -6.815181 0.135575 3.793008 113 8 0 -7.060507 2.523087 3.680542 114 6 0 -8.541998 2.859151 -1.610173 115 1 0 -9.949878 1.773481 -0.423717 116 6 0 -7.092389 4.356531 -0.353527 117 8 0 -7.305009 4.576202 2.009721 118 6 0 -8.933537 -2.640138 2.290156 119 6 0 -7.328583 -1.102202 3.446894 120 1 0 -5.918962 0.224982 4.393279 121 6 0 -5.925989 2.997910 3.131951 122 6 0 -9.000390 2.294698 -2.942767 123 6 0 -7.480145 3.761097 -1.538702 124 1 0 -6.288678 5.082233 -0.334899 125 6 0 -6.049016 4.187798 2.364226 126 1 0 -10.004179 -2.621976 2.067797 127 1 0 -8.777995 -3.323471 3.125931 128 6 0 -8.198052 -3.153835 1.067418 129 8 0 -6.775256 -2.270749 3.933411 130 7 0 -4.775896 2.390896 3.326538 131 6 0 -8.282407 1.018488 -3.332867 132 1 0 -8.854666 3.047200 -3.719528 133 1 0 -10.072407 2.087489 -2.879423 134 8 0 -6.823484 4.078050 -2.719668 135 7 0 -5.007486 4.873548 1.943775 136 6 0 -8.657174 -2.786452 -0.195561 137 6 0 -7.071403 -3.981917 1.119001 138 6 0 -5.528578 -2.651854 3.584090 139 6 0 -3.738002 3.063330 2.836255 140 6 0 -8.758977 -0.219597 -2.892883 141 6 0 -7.126522 1.016459 -4.116181 142 6 0 -5.613689 3.513652 -2.931396 143 6 0 -3.838479 4.296190 2.227968 144 6 0 -8.071324 -3.211988 -1.384015 145 1 0 -9.527666 -2.136884 -0.254538

146 6 0 -6.468303 -4.455581 -0.040916 147 8 0 -6.568893 -4.407780 2.343216 148 6 0 -5.420397 -3.823287 2.785389 149 7 0 -4.485317 -2.007501 4.062863 150 6 0 -2.302932 2.641014 2.818206 151 6 0 -8.110893 -1.418762 -3.171850 152 1 0 -9.676122 -0.243995 -2.308950 153 6 0 -6.439490 -0.153917 -4.413386 154 8 0 -6.647789 2.218603 -4.639532 155 6 0 -5.500004 2.637081 -4.046441 156 7 0 -4.593654 3.792669 -2.146684 157 6 0 -2.445140 4.782357 1.924143 158 6 0 -8.644734 -2.759727 -2.711045 159 6 0 -6.970503 -4.063225 -1.275028 160 1 0 -5.613852 -5.120827 0.020095 161 7 0 -4.261697 -4.394484 2.524170 162 6 0 -3.323391 -2.585019 3.769021 163 7 0 -1.614715 3.721034 2.316137 164 8 0 -1.854659 1.554213 3.124571 165 6 0 -6.934005 -1.346094 -3.916392 166 1 0 -5.537130 -0.130047 -5.011911 167 7 0 -4.343196 2.186546 -4.484998 168 6 0 -3.441732 3.271862 -2.567071 169 8 0 -2.081614 5.831902 1.468730 170 1 0 -8.433786 -3.511667 -3.473048 171 1 0 -9.731106 -2.685554 -2.609474 172 8 0 -6.377127 -4.561429 -2.434576 173 6 0 -3.214196 -3.758343 3.053090 174 6 0 -1.952040 -2.171580 4.224486 175 1 0 -0.590007 3.789491 2.263956 176 8 0 -6.308797 -2.547796 -4.211159 177 6 0 -3.305695 2.549116 -3.731603 178 6 0 -2.102424 3.352429 -1.899305 179 6 0 -5.177460 -4.001849 -2.732179 180 6 0 -1.762137 -4.171776 3.044297 181 7 0 -1.111905 -3.165055 3.768270 182 8 0 -1.657956 -1.199589 4.883934 183 6 0 -5.156922 -2.859414 -3.583050 184 6 0 -1.843836 2.241884 -3.929464 185 7 0 -1.228841 2.741602 -2.765152 186 8 0 -1.852518 3.825085 -0.807731 187 7 0 -4.082704 -4.523112 -2.221481 188 8 0 -1.259110 -5.152017 2.567010 189 1 0 -0.105557 -3.144224 3.948467 190 7 0 -4.067528 -2.153499 -3.806027 191 8 0 -1.287729 1.722421 -4.854543 192 1 0 -0.221037 2.668252 -2.608362 193 6 0 -2.978760 -3.843342 -2.522948 194 6 0 -2.978595 -2.667001 -3.239903 195 6 0 -1.571342 -4.153536 -2.116106 196 6 0 -1.577818 -2.124315 -3.254506 197 7 0 -0.817673 -3.103098 -2.607852 198 8 0 -1.171181 -5.107881 -1.486686 199 8 0 -1.166938 -1.080445 -3.687164 200 1 0 0.188492 -2.980081 -2.464823

S22

201 1 0 -3.836950 1.940524 -0.137541 202 6 0 -3.731788 0.859957 -0.081036 203 6 0 -2.465276 0.290724 -0.056801 204 6 0 -4.877336 0.061807 -0.028047 205 6 0 -2.327895 -1.092103 0.072239 206 1 0 -1.575674 0.911912 -0.097994 207 6 0 -4.726032 -1.321651 0.095641 208 6 0 -3.466109 -1.898140 0.166377 209 6 0 -0.966050 -1.678956 0.101176 210 1 0 -5.611512 -1.947888 0.141328 211 1 0 -3.359950 -2.972395 0.281248 212 8 0 0.001928 -1.149915 -0.425489 213 8 0 -0.905650 -2.836040 0.727245 214 1 0 0.026940 -3.151918 0.823086 215 8 0 0.637340 -0.840579 2.444128 216 6 0 1.040759 0.112605 1.803973 217 6 0 2.372396 0.154660 1.151246 218 6 0 2.773747 1.247696 0.387855 219 6 0 3.243108 -0.920168 1.335592 220 6 0 4.044056 1.281343 -0.174468 221 1 0 2.068990 2.048270 0.205525 222 6 0 4.511967 -0.871948 0.782057 223 1 0 2.911305 -1.788863 1.895720 224 6 0 4.933993 0.225420 0.026850 225 1 0 4.344848 2.129206 -0.787051 226 1 0 5.191460 -1.702257 0.932835 227 8 0 0.344842 1.235057 1.661499 228 1 0 -0.442054 1.196844 2.258982 229 6 0 -6.247897 0.661032 -0.139767 230 1 0 -6.585305 0.645989 -1.182120 231 1 0 -6.979930 0.098177 0.445598 232 1 0 -6.260562 1.701063 0.194359 233 6 0 6.313402 0.240031 -0.560292 234 1 0 6.426473 1.048150 -1.283342 235 1 0 7.073051 0.377941 0.217610 236 1 0 6.532883 -0.708333 -1.059769 ---------------------------------------------------------------------

1.1_CCM-2: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.058702 2.847814 -2.448365 2 6 0 8.631467 1.944641 -3.532067 3 6 0 9.010695 -2.061995 0.530148 4 6 0 8.541641 -2.891261 -0.488251 5 6 0 9.149622 -2.847055 -1.879862 6 6 0 8.464503 -1.835195 -2.776799 7 6 0 8.876747 -0.499305 -2.816351 8 6 0 8.183392 0.489633 -3.516832 9 6 0 8.649878 2.920277 -1.184903 10 6 0 8.739703 3.622671 1.247648 11 6 0 8.136074 2.490304 2.056829 12 6 0 8.745904 1.242136 2.118450

13 6 0 8.234945 0.185802 2.870570 14 6 0 8.468022 -2.068152 1.813139 15 6 0 8.965657 -1.137829 2.897047 16 6 0 7.049155 0.073808 -4.215245 17 6 0 7.356560 -2.188724 -3.550873 18 6 0 6.648752 -1.248379 -4.281692 19 6 0 7.043596 4.510196 -0.427370 20 6 0 6.927167 3.642817 -2.648326 21 6 0 6.438205 4.499455 -1.673082 22 6 0 7.491317 -3.754127 -0.168164 23 6 0 7.419786 -2.950946 2.066871 24 6 0 6.929349 -3.811734 1.099306 25 6 0 7.049791 0.405012 3.578999 26 6 0 6.954605 2.652841 2.781873 27 6 0 6.397629 1.632780 3.542202 28 1 0 6.121195 -4.498175 1.320916 29 1 0 9.833471 -1.384030 0.314001 30 1 0 9.087535 -3.836937 -2.334414 31 1 0 10.208003 -2.586403 -1.789901 32 1 0 9.756514 -0.212531 -2.244568 33 1 0 5.771164 -1.536045 -4.845957 34 1 0 5.567705 5.113402 -1.868203 35 1 0 9.521302 2.300146 -0.986696 36 1 0 9.678308 1.090165 1.579513 37 1 0 5.497732 1.799221 4.122950 38 1 0 10.033398 -0.954663 2.748292 39 1 0 8.838837 -1.610280 3.871871 40 1 0 9.817806 3.459063 1.165567 41 1 0 8.584355 4.569363 1.767164 42 1 0 8.386811 2.372655 -4.506118 43 1 0 9.721174 1.960783 -3.435041 44 8 0 6.201538 3.528944 -3.839429 45 8 0 6.261029 1.044027 -4.831034 46 8 0 6.425377 3.936872 2.820224 47 8 0 6.547201 5.363174 0.555258 48 8 0 6.623539 -0.570463 4.469727 49 8 0 6.936228 -3.002362 3.361501 50 8 0 6.954544 -3.519175 -3.596950 51 8 0 7.023892 -4.609417 -1.158687 52 6 0 5.182302 1.392831 -4.094408 53 6 0 5.114467 2.736689 -3.641720 54 7 0 4.097825 3.197556 -2.940363 55 7 0 4.283402 0.484258 -3.764966 56 6 0 3.185709 2.277864 -2.646612 57 6 0 3.293678 0.954271 -3.015049 58 6 0 1.952203 2.432990 -1.810724 59 6 0 2.151490 0.204952 -2.390142 60 7 0 1.416230 1.165981 -1.720551 61 8 0 1.496826 3.438644 -1.311861 62 1 0 0.636784 0.915682 -1.105105 63 8 0 1.887419 -0.975321 -2.447574 64 6 0 5.320017 5.049312 1.046165 65 6 0 5.261597 4.221887 2.205150 66 6 0 8.147154 3.703222 -0.144152 67 7 0 4.125201 3.791323 2.712698

S23

68 7 0 4.242717 5.524400 0.452705 69 6 0 5.674873 -2.594901 3.637861 70 6 0 5.514960 -1.324843 4.261775 71 6 0 5.766171 -3.791660 -2.993614 72 6 0 5.807164 -4.314472 -1.675559 73 7 0 4.364877 -0.928967 4.770236 74 7 0 4.672361 -3.423595 3.432596 75 7 0 4.637008 -3.562377 -3.634617 76 7 0 4.720251 -4.515959 -0.956160 77 6 0 3.099224 5.115745 1.004119 78 6 0 3.589978 -4.243497 -1.602172 79 6 0 3.051444 4.249178 2.074009 80 6 0 3.509826 -2.990591 3.916671 81 6 0 3.368891 -1.799631 4.599973 82 6 0 3.546659 -3.816881 -2.913755 83 6 0 2.100765 -3.692221 -3.320569 84 6 0 2.181601 -4.307485 -1.071544 85 6 0 1.680100 5.457066 0.616459 86 6 0 1.619781 3.910132 2.353181 87 6 0 2.170536 -3.677023 3.866291 88 6 0 1.951512 -1.714168 5.116808 89 7 0 1.386516 -4.033171 -2.169302 90 7 0 1.343625 -2.882925 4.650218 91 7 0 0.887974 4.679444 1.481050 92 8 0 1.823335 -4.496117 0.066415 93 8 0 1.635102 -3.376352 -4.383520 94 8 0 1.859684 -4.682869 3.277565 95 8 0 1.440233 -0.857943 5.788295 96 8 0 1.274199 6.222525 -0.212602 97 8 0 1.215176 3.091519 3.151910 98 1 0 -0.125666 4.599362 1.376320 99 1 0 0.333952 -3.023976 4.624706 100 1 0 0.364513 -4.061489 -2.167059 101 1 0 -10.241216 0.908451 2.893494 102 6 0 -9.175154 1.063635 3.082503 103 6 0 -8.455227 -0.267139 2.905472 104 6 0 -8.667012 2.151412 2.151791 105 1 0 -9.067077 1.392575 4.117539 106 6 0 -8.943453 -1.271561 2.068776 107 6 0 -7.265137 -0.539244 3.582758 108 6 0 -9.187334 2.287506 0.859176 109 6 0 -7.622128 3.008155 2.507165 110 6 0 -8.290750 -2.494158 1.906260 111 1 0 -9.868677 -1.096375 1.524429 112 6 0 -6.592143 -1.746070 3.478548 113 8 0 -6.790303 0.433628 4.447445 114 6 0 -8.658799 3.162524 -0.089256 115 1 0 -10.015899 1.645448 0.568501 116 6 0 -7.068058 3.902142 1.601438 117 8 0 -7.105948 2.983461 3.800926 118 6 0 -8.784582 -3.556234 0.947640 119 6 0 -7.121842 -2.707865 2.636658 120 1 0 -5.683036 -1.929187 4.037599 121 6 0 -5.678039 1.109049 4.092815 122 6 0 -9.201138 3.251067 -1.508391

123 6 0 -7.567751 3.936144 0.312858 124 1 0 -6.246289 4.544354 1.893476 125 6 0 -5.835932 2.502178 3.867805 126 1 0 -9.864843 -3.448568 0.816335 127 1 0 -8.595465 -4.546271 1.364426 128 6 0 -8.119478 -3.434952 -0.409082 129 8 0 -6.552510 -3.967377 2.560453 130 7 0 -4.517790 0.495232 3.994197 131 6 0 -8.485719 2.324892 -2.476605 132 1 0 -9.116370 4.280514 -1.860803 133 1 0 -10.263639 2.992147 -1.492130 134 8 0 -7.003982 4.798403 -0.615853 135 7 0 -4.815607 3.315139 3.693234 136 6 0 -8.641863 -2.553248 -1.354460 137 6 0 -6.973805 -4.152245 -0.768526 138 6 0 -5.318521 -4.125138 2.030687 139 6 0 -3.503286 1.321854 3.752975 140 6 0 -8.901246 0.997827 -2.631574 141 6 0 -7.362825 2.724125 -3.205237 142 6 0 -5.794036 4.482726 -1.128834 143 6 0 -3.637498 2.691733 3.665856 144 6 0 -8.081483 -2.355499 -2.614861 145 1 0 -9.530280 -1.983890 -1.089356 146 6 0 -6.408522 -4.027610 -2.030400 147 8 0 -6.412449 -5.053160 0.127472 148 6 0 -5.243541 -4.713567 0.738021 149 7 0 -4.253276 -3.819705 2.744009 150 6 0 -2.058620 0.971611 3.545782 151 6 0 -8.210998 0.069136 -3.408291 152 1 0 -9.794194 0.672024 -2.102806 153 6 0 -6.638225 1.834931 -3.986833 154 8 0 -6.940151 4.052901 -3.161514 155 6 0 -5.751614 4.208119 -2.522978 156 7 0 -4.718076 4.458274 -0.370011 157 6 0 -2.266684 3.289906 3.511445 158 6 0 -8.692237 -1.359922 -3.582977 159 6 0 -6.960879 -3.124886 -2.930211 160 1 0 -5.529461 -4.603700 -2.296522 161 7 0 -4.095398 -5.006275 0.160269 162 6 0 -3.102321 -4.127443 2.148478 163 7 0 -1.414413 2.179030 3.407151 164 8 0 -1.571219 -0.140845 3.496076 165 6 0 -7.054532 0.519083 -4.048379 166 1 0 -5.757837 2.162691 -4.525614 167 7 0 -4.625873 4.052269 -3.187571 168 6 0 -3.592208 4.237003 -1.048993 169 8 0 -1.929950 4.441901 3.504338 170 1 0 -8.482408 -1.680770 -4.604955 171 1 0 -9.777839 -1.375078 -3.449891 172 8 0 -6.370124 -2.976846 -4.184537 173 6 0 -3.025138 -4.709651 0.901598 174 6 0 -1.705618 -3.990478 2.701875 175 1 0 -0.401771 2.312114 3.307717 176 8 0 -6.353365 -0.384000 -4.832467 177 6 0 -3.538266 4.092904 -2.418024

S24

178 6 0 -2.200505 4.103817 -0.504117 179 6 0 -5.191256 -2.305785 -4.121193 180 6 0 -1.570400 -4.955262 0.582317 181 7 0 -0.885343 -4.532904 1.727097 182 8 0 -1.382814 -3.534258 3.773018 183 6 0 -5.203372 -0.901563 -4.346729 184 6 0 -2.092774 3.960676 -2.827875 185 7 0 -1.391794 3.969009 -1.607722 186 8 0 -1.858893 4.091862 0.660534 187 7 0 -4.100727 -2.962126 -3.794281 188 8 0 -1.095310 -5.418753 -0.419279 189 1 0 0.130634 -4.552517 1.806887 190 7 0 -4.155051 -0.132720 -4.124500 191 8 0 -1.612877 3.891792 -3.923239 192 1 0 -0.378702 3.867186 -1.539097 193 6 0 -3.036419 -2.181148 -3.641831 194 6 0 -3.068141 -0.808316 -3.752100 195 6 0 -1.673424 -2.605105 -3.200986 196 6 0 -1.717277 -0.279733 -3.339249 197 7 0 -0.955607 -1.423327 -3.086462 198 8 0 -1.300245 -3.725118 -2.951445 199 8 0 -1.349695 0.859110 -3.201635 200 1 0 0.024887 -1.386559 -2.803282 201 1 0 -4.569125 1.999580 0.597742 202 6 0 -4.241716 1.009219 0.288953 203 6 0 -2.894426 0.697504 0.275618 204 6 0 -5.193130 0.056228 -0.089338 205 6 0 -2.485174 -0.589154 -0.082587 206 1 0 -2.145767 1.427571 0.565875 207 6 0 -4.771949 -1.219511 -0.460659 208 6 0 -3.425595 -1.552510 -0.442883 209 6 0 -1.046116 -0.894038 -0.010124 210 1 0 -5.510082 -1.956102 -0.757064 211 1 0 -3.103662 -2.551277 -0.717704 212 8 0 -0.197745 -0.024210 0.137053 213 8 0 -0.755414 -2.182077 -0.090974 214 1 0 0.143391 -2.322070 0.282210 215 8 0 0.973542 -2.059659 1.868289 216 6 0 1.500545 -0.964955 2.034669 217 6 0 2.764718 -0.580089 1.374111 218 6 0 3.151348 0.757355 1.298566 219 6 0 3.544112 -1.577033 0.788300 220 6 0 4.298665 1.098382 0.599265 221 1 0 2.542097 1.505375 1.789126 222 6 0 4.705515 -1.223807 0.120969 223 1 0 3.236758 -2.615297 0.872635 224 6 0 5.089962 0.112268 0.008555 225 1 0 4.593847 2.139962 0.502411 226 1 0 5.328370 -1.989188 -0.326846 227 8 0 1.016348 -0.042535 2.836808 228 1 0 0.108226 -0.281384 3.145563 229 6 0 -6.638326 0.425552 -0.106194 230 1 0 -7.285056 -0.440912 -0.255710 231 1 0 -6.916730 0.906223 0.831369 232 1 0 -6.833291 1.139054 -0.909512

233 6 0 6.338878 0.470715 -0.729183 234 1 0 6.267065 1.472463 -1.155940 235 1 0 7.206418 0.460233 -0.060371 236 1 0 6.530735 -0.242701 -1.530849 ---------------------------------------------------------------------

1.1_CCM-3: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.382057 2.378473 -2.645970 2 6 0 -9.022086 3.530281 -1.876471 3 6 0 -9.005752 -0.422412 2.386546 4 6 0 -8.431258 0.628786 3.104013 5 6 0 -8.983403 2.044285 2.988539 6 6 0 -8.419719 2.903211 1.865682 7 6 0 -8.997197 2.948684 0.595286 8 6 0 -8.469527 3.694408 -0.466738 9 6 0 -8.940164 1.099738 -2.685850 10 6 0 -8.878293 -1.382416 -3.256430 11 6 0 -8.291143 -2.176256 -2.103022 12 6 0 -8.903360 -2.147424 -0.850812 13 6 0 -8.440413 -2.881686 0.237226 14 6 0 -8.547865 -1.737149 2.457532 15 6 0 -9.139765 -2.817529 1.578665 16 6 0 -7.377310 4.517355 -0.173910 17 6 0 -7.273155 3.676296 2.057023 18 6 0 -6.777024 4.516382 1.077824 19 6 0 -7.126088 0.274950 -4.004804 20 6 0 -7.171421 2.547964 -3.319967 21 6 0 -6.547083 1.532674 -4.027036 22 6 0 -7.362119 0.296628 3.939788 23 6 0 -7.490950 -2.005757 3.330076 24 6 0 -6.905663 -1.006011 4.089886 25 6 0 -7.307586 -3.673517 0.041366 26 6 0 -7.150219 -2.972443 -2.233556 27 6 0 -6.649242 -3.725297 -1.178574 28 1 0 -6.077960 -1.229120 4.752316 29 1 0 -9.836906 -0.200291 1.720949 30 1 0 -8.819296 2.559801 3.936785 31 1 0 -10.064840 1.966670 2.843374 32 1 0 -9.867922 2.326151 0.401174 33 1 0 -5.909981 5.135537 1.272727 34 1 0 -5.620676 1.708899 -4.559313 35 1 0 -9.879861 0.923389 -2.167073 36 1 0 -9.798710 -1.542359 -0.725725 37 1 0 -5.788428 -4.369504 -1.318777 38 1 0 -10.200686 -2.607031 1.417617 39 1 0 -9.060929 -3.783324 2.079444 40 1 0 -9.962609 -1.329171 -3.124590 41 1 0 -8.682636 -1.903530 -4.194833 42 1 0 -8.876552 4.458952 -2.431401 43 1 0 -10.098578 3.348065 -1.811522 44 8 0 -6.607014 3.812338 -3.296872

S25

45 8 0 -6.834705 5.356796 -1.150526 46 8 0 -6.582088 -3.117226 -3.492875 47 8 0 -6.567000 -0.759814 -4.734321 48 8 0 -6.931593 -4.519013 1.074571 49 8 0 -7.055389 -3.314007 3.465343 50 8 0 -6.619498 3.603643 3.282548 51 8 0 -6.705271 1.309189 4.637320 52 6 0 -5.585876 4.967965 -1.526567 53 6 0 -5.490841 4.002653 -2.564628 54 7 0 -4.381799 3.342008 -2.821452 55 7 0 -4.530061 5.435145 -0.896547 56 6 0 -3.336215 3.763865 -2.110853 57 6 0 -3.390354 4.833743 -1.243081 58 6 0 -1.933802 3.224830 -2.109289 59 6 0 -1.993840 5.131692 -0.766169 60 7 0 -1.210109 4.126202 -1.361417 61 8 0 -1.524552 2.202689 -2.622342 62 1 0 -0.198999 4.040840 -1.245987 63 8 0 -1.604296 6.017052 -0.059590 64 6 0 -5.365850 -1.285083 -4.392762 65 6 0 -5.377768 -2.554920 -3.750328 66 6 0 -8.321462 0.024365 -3.329631 67 7 0 -4.277206 -3.232275 -3.492640 68 7 0 -4.253703 -0.673248 -4.748288 69 6 0 -5.827493 -3.657856 2.993064 70 6 0 -5.767360 -4.314995 1.733619 71 6 0 -5.490894 2.854292 3.303747 72 6 0 -5.526034 1.651092 4.059977 73 7 0 -4.648721 -4.802368 1.235098 74 7 0 -4.759408 -3.448157 3.737813 75 7 0 -4.418157 3.246037 2.645605 76 7 0 -4.486893 0.848888 4.178400 77 6 0 -3.149339 -1.370815 -4.479468 78 6 0 -3.403895 1.270124 3.530543 79 6 0 -3.163673 -2.614432 -3.883823 80 6 0 -3.634164 -3.942328 3.218592 81 6 0 -3.585285 -4.611934 2.012293 82 6 0 -3.377379 2.427081 2.783532 83 6 0 -1.996207 2.594987 2.227097 84 6 0 -2.044651 0.621306 3.455334 85 6 0 -1.716808 -1.004617 -4.786060 86 6 0 -1.749444 -3.123492 -3.812916 87 6 0 -2.231882 -3.873905 3.770311 88 6 0 -2.170252 -5.073417 1.771412 89 7 0 -1.281741 1.503690 2.676420 90 7 0 -1.471616 -4.633653 2.900998 91 7 0 -0.979857 -2.122109 -4.377450 92 8 0 -1.673234 -0.417928 3.926783 93 8 0 -1.581146 3.500156 1.535670 94 8 0 -1.831151 -3.275500 4.742458 95 8 0 -1.730160 -5.693809 0.843896 96 8 0 -1.285088 0.004301 -5.274562 97 8 0 -1.364527 -4.182139 -3.370547 98 1 0 0.031191 -2.200747 -4.493115 99 1 0 -0.453641 -4.666906 2.984305

100 1 0 -0.262243 1.468895 2.603460 101 1 0 10.192125 -2.632759 -1.414938 102 6 0 9.130754 -2.841103 -1.575817 103 6 0 8.430334 -2.897523 -0.234538 104 6 0 8.542106 -1.762707 -2.459493 105 1 0 9.049627 -3.808757 -2.072619 106 6 0 8.893040 -2.156471 0.848968 107 6 0 7.297209 -3.687568 -0.033581 108 6 0 9.004782 -0.449145 -2.396587 109 6 0 7.482002 -2.032452 -3.327950 110 6 0 8.279647 -2.176419 2.100575 111 1 0 9.789343 -1.553443 0.720805 112 6 0 6.637068 -3.729750 1.185961 113 8 0 6.920928 -4.540434 -1.060842 114 6 0 8.431804 0.600282 -3.118111 115 1 0 9.838340 -0.226341 -1.734231 116 6 0 6.898259 -1.034918 -4.091688 117 8 0 7.042185 -3.340195 -3.454490 118 6 0 8.867166 -1.377077 3.249313 119 6 0 7.137160 -2.969394 2.235881 120 1 0 5.775548 -4.372259 1.329633 121 6 0 5.756314 -4.337521 -1.719477 122 6 0 8.987324 2.015470 -3.011636 123 6 0 7.359757 0.266879 -3.949575 124 1 0 6.067676 -1.258327 -4.750395 125 6 0 5.814525 -3.680019 -2.978899 126 1 0 9.951778 -1.327298 3.118513 127 1 0 8.669112 -1.891770 4.190721 128 6 0 8.314025 0.031309 3.312900 129 8 0 6.568667 -3.103925 3.496099 130 7 0 4.638475 -4.824603 -1.218964 131 6 0 8.427935 2.883927 -1.893550 132 1 0 8.823264 2.525372 -3.962942 133 1 0 10.068778 1.936131 -2.867490 134 8 0 6.703936 1.278225 -4.649941 135 7 0 4.744684 -3.467679 -3.720428 136 6 0 8.936290 1.099828 2.661725 137 6 0 7.121939 0.291064 3.990424 138 6 0 5.366163 -2.537437 3.753188 139 6 0 3.573334 -4.632018 -1.993121 140 6 0 9.006661 2.933975 -0.623818 141 6 0 7.283836 3.660201 -2.087260 142 6 0 5.527476 1.624805 -4.069962 143 6 0 3.619941 -3.960226 -3.198386 144 6 0 8.386344 2.381883 2.619364 145 1 0 9.873746 0.915992 2.141492 146 6 0 6.551228 1.552641 4.010386 147 8 0 6.559659 -0.737833 4.725958 148 6 0 5.357489 -1.263819 4.388722 149 7 0 4.264039 -3.215450 3.503746 150 6 0 2.158070 -5.090139 -1.747714 151 6 0 8.482240 3.686672 0.434776 152 1 0 9.874954 2.308890 -0.427044 153 6 0 6.791474 4.507055 -1.111889 154 8 0 6.625539 3.581496 -3.310099

S26

155 6 0 5.496604 2.832281 -3.320540 156 7 0 4.487512 0.822313 -4.178395 157 6 0 2.215963 -3.886781 -3.745079 158 6 0 9.033192 3.526719 1.845346 159 6 0 7.179538 2.561770 3.297637 160 1 0 5.627876 1.736857 4.545214 161 7 0 4.246786 -0.649571 4.744688 162 6 0 3.152278 -2.595206 3.896198 163 7 0 1.455350 -4.640067 -2.870945 164 8 0 1.720702 -5.716922 -0.823431 165 6 0 7.392579 4.511908 0.139254 166 1 0 5.926003 5.127761 -1.308830 167 7 0 4.428112 3.226924 -2.657160 168 6 0 3.408459 1.246983 -3.526420 169 8 0 1.814625 -3.289703 -4.717965 170 1 0 8.891938 4.458641 2.395863 171 1 0 10.108770 3.338545 1.782228 172 8 0 6.623099 3.829819 3.272486 173 6 0 3.140971 -1.348102 4.484347 174 6 0 1.737615 -3.104710 3.835533 175 1 0 0.437397 -4.676572 -2.954621 176 8 0 6.854833 5.357549 1.112883 177 6 0 3.386652 2.407030 -2.783997 178 6 0 2.049542 0.599174 -3.441289 179 6 0 5.506366 4.023047 2.541476 180 6 0 1.709747 -0.979339 4.793828 181 7 0 0.971552 -2.102099 4.402634 182 8 0 1.349879 -4.164091 3.397379 183 6 0 5.604777 4.977801 1.494126 184 6 0 2.009339 2.576200 -2.218436 185 7 0 1.291875 1.483769 -2.659720 186 8 0 1.673884 -0.440345 -3.908576 187 7 0 4.393289 3.373143 2.808322 188 8 0 1.279713 0.035615 5.271351 189 1 0 -0.039825 -2.176365 4.516595 190 7 0 4.550152 5.445444 0.862125 191 8 0 1.598026 3.483014 -1.526538 192 1 0 0.272429 1.448869 -2.581863 193 6 0 3.348486 3.795162 2.096967 194 6 0 3.407404 4.855359 1.217757 195 6 0 1.942241 3.266296 2.106334 196 6 0 2.011049 5.159012 0.743461 197 7 0 1.221873 4.166835 1.353979 198 8 0 1.528935 2.251384 2.630003 199 8 0 1.626074 6.039828 0.028818 200 1 0 0.210289 4.085819 1.242296 201 1 0 5.691195 -0.694342 -1.847729 202 6 0 5.054996 -0.636941 -0.971794 203 6 0 3.843695 -1.301049 -0.950473 204 6 0 5.457392 0.131209 0.120084 205 6 0 3.032470 -1.214772 0.178298 206 1 0 3.497871 -1.864427 -1.807428 207 6 0 4.613263 0.254866 1.225205 208 6 0 3.401509 -0.410819 1.256215 209 6 0 1.757780 -1.942558 0.177209

210 1 0 4.895015 0.897047 2.052897 211 1 0 2.725992 -0.277225 2.090976 212 8 0 1.351505 -2.539258 -0.820018 213 8 0 1.097337 -1.874245 1.309271 214 1 0 0.204362 -2.311854 1.213675 215 8 0 -1.349046 -2.501526 0.910746 216 6 0 -1.755692 -1.946136 -0.110317 217 6 0 -3.028114 -1.215203 -0.137240 218 8 0 -1.097833 -1.928958 -1.245314 219 6 0 -3.389477 -0.439674 -1.238510 220 6 0 -3.845269 -1.269487 0.989278 221 1 0 -0.206272 -2.364792 -1.132531 222 6 0 -4.599077 0.230419 -1.232273 223 1 0 -2.708542 -0.331523 -2.072482 224 6 0 -5.056239 -0.603971 0.984355 225 1 0 -3.505791 -1.809306 1.864026 226 6 0 -5.450324 0.136262 -0.129308 227 1 0 -4.874435 0.852085 -2.077888 228 1 0 -5.700423 -0.640130 1.855494 229 6 0 -6.759145 0.840997 -0.118894 230 1 0 -6.673696 1.831589 -0.565771 231 1 0 -7.505364 0.283110 -0.690038 232 1 0 -7.132484 0.944704 0.895764 233 6 0 6.765420 0.836422 0.080763 234 1 0 6.695912 1.817540 0.549922 235 1 0 7.532464 0.267858 0.613407 236 1 0 7.102481 0.960584 -0.944226 ---------------------------------------------------------------------

1.1_ACM-1: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.482763 1.265179 -3.082159 2 6 0 9.048519 -0.043664 -3.619233 3 6 0 8.814524 -1.857736 1.783006 4 6 0 8.338512 -3.026341 1.193022 5 6 0 9.044875 -3.637367 -0.003518 6 6 0 8.517439 -3.093768 -1.316071 7 6 0 9.044828 -1.934506 -1.893063 8 6 0 8.491633 -1.331034 -3.025176 9 6 0 9.017789 1.865726 -1.940146 10 6 0 9.038856 3.585231 -0.074113 11 6 0 8.312220 2.965794 1.104599 12 6 0 8.811462 1.832361 1.739735 13 6 0 8.181185 1.243600 2.833469 14 6 0 8.198685 -1.259928 2.879891 15 6 0 8.757809 0.008091 3.486826 16 6 0 7.392122 -1.973610 -3.594782 17 6 0 7.439617 -3.701754 -1.963557 18 6 0 6.884793 -3.167844 -3.113040 19 6 0 7.496876 3.696817 -2.085785 20 6 0 7.421369 1.936983 -3.696316 21 6 0 6.949683 3.158095 -3.238526

S27

22 6 0 7.194549 -3.597735 1.753419 23 6 0 7.050476 -1.869548 3.388226 24 6 0 6.543396 -3.041748 2.846833 25 6 0 7.001290 1.829826 3.294122 26 6 0 7.122353 3.501050 1.602347 27 6 0 6.457145 2.955911 2.691941 28 1 0 5.665495 -3.514099 3.272237 29 1 0 9.713382 -1.398536 1.377444 30 1 0 8.925416 -4.721599 0.017882 31 1 0 10.113531 -3.417336 0.071347 32 1 0 9.898730 -1.460495 -1.414218 33 1 0 6.030620 -3.637689 -3.581985 34 1 0 6.132340 3.655601 -3.745576 35 1 0 9.835525 1.364051 -1.427214 36 1 0 9.741136 1.398099 1.378744 37 1 0 5.552948 3.411196 3.078760 38 1 0 9.843494 0.012664 3.355362 39 1 0 8.551492 0.025927 4.557773 40 1 0 10.105298 3.359629 0.013747 41 1 0 8.923508 4.669707 -0.046324 42 1 0 8.896823 -0.068575 -4.700125 43 1 0 10.128482 -0.033747 -3.443686 44 8 0 6.747996 1.337896 -4.765447 45 8 0 6.723165 -1.341161 -4.641349 46 8 0 6.677525 4.687314 1.033640 47 8 0 7.019511 4.916983 -1.615173 48 8 0 6.458735 1.340044 4.470152 49 8 0 6.492270 -1.342109 4.540662 50 8 0 6.916258 -4.881697 -1.446374 51 8 0 6.742328 -4.801057 1.221181 52 6 0 5.628102 -0.679778 -4.194393 53 6 0 5.615859 0.730637 -4.317672 54 7 0 4.606028 1.469888 -3.897565 55 7 0 4.673661 -1.347094 -3.573683 56 6 0 3.641880 0.780614 -3.299282 57 6 0 3.692734 -0.586176 -3.112308 58 6 0 2.410097 1.291771 -2.610070 59 6 0 2.544756 -0.978271 -2.227020 60 7 0 1.835995 0.187659 -2.028304 61 8 0 1.977396 2.425170 -2.553296 62 1 0 1.012901 0.243435 -1.383135 63 8 0 2.288673 -2.053069 -1.732529 64 6 0 5.749268 4.903142 -1.132314 65 6 0 5.569391 4.691065 0.263060 66 6 0 8.524702 3.053082 -1.395349 67 7 0 4.378992 4.556481 0.814395 68 7 0 4.740999 5.096377 -1.958945 69 6 0 5.284484 -0.726623 4.524144 70 6 0 5.266889 0.697172 4.495875 71 6 0 5.674053 -4.812463 -0.901189 72 6 0 5.587852 -4.760620 0.516735 73 7 0 4.161032 1.399537 4.634989 74 7 0 4.192557 -1.447946 4.673247 75 7 0 4.609172 -4.823466 -1.680369 76 7 0 4.438132 -4.695496 1.157609

77 6 0 3.545256 5.011516 -1.378228 78 6 0 3.375665 -4.706464 0.357651 79 6 0 3.373019 4.706562 -0.044774 80 6 0 3.082737 -0.723805 4.815007 81 6 0 3.067712 0.656759 4.804334 82 6 0 3.454163 -4.774090 -1.018321 83 6 0 2.047726 -4.788005 -1.562894 84 6 0 1.929607 -4.659668 0.765749 85 6 0 2.185115 5.216718 -1.993625 86 6 0 1.899939 4.579761 0.227522 87 6 0 1.682572 -1.216023 5.074995 88 6 0 1.660053 1.127455 5.081006 89 7 0 1.232209 -4.737173 -0.443055 90 7 0 0.930623 -0.051736 5.227314 91 7 0 1.287690 4.957932 -0.944125 92 8 0 1.459168 -4.566990 1.867033 93 8 0 1.672130 -4.835932 -2.712741 94 8 0 1.273446 -2.345471 5.147793 95 8 0 1.239637 2.250736 5.172883 96 8 0 1.896122 5.550240 -3.108840 97 8 0 1.375876 4.185746 1.248160 98 1 0 0.272426 4.951287 -1.085573 99 1 0 -0.083892 -0.087991 5.330353 100 1 0 0.215922 -4.849437 -0.508470 101 1 0 -10.226260 2.779507 1.694344 102 6 0 -9.156016 2.920261 1.870058 103 6 0 -8.599728 1.649636 2.492540 104 6 0 -8.493130 3.289434 0.555830 105 1 0 -9.043234 3.743507 2.577848 106 6 0 -9.189663 0.401814 2.296757 107 6 0 -7.453996 1.684933 3.290220 108 6 0 -8.927971 2.713846 -0.640805 109 6 0 -7.405005 4.161414 0.477019 110 6 0 -8.686515 -0.773106 2.864333 111 1 0 -10.067044 0.334093 1.657379 112 6 0 -6.958582 0.566880 3.934621 113 8 0 -6.858035 2.918378 3.496497 114 6 0 -8.296255 2.917744 -1.867062 115 1 0 -9.780439 2.038993 -0.606413 116 6 0 -6.758308 4.417268 -0.724510 117 8 0 -6.935507 4.802871 1.624160 118 6 0 -9.269138 -2.129589 2.514165 119 6 0 -7.590572 -0.648931 3.719582 120 1 0 -6.094930 0.635871 4.584239 121 6 0 -5.690012 3.215969 2.890942 122 6 0 -8.789737 2.233834 -3.128888 123 6 0 -7.192929 3.774149 -1.871953 124 1 0 -5.915778 5.098280 -0.761541 125 6 0 -5.719064 4.338138 2.015035 126 1 0 -10.334416 -2.011986 2.296234 127 1 0 -9.177438 -2.800468 3.369827 128 6 0 -8.595088 -2.761578 1.305809 129 8 0 -7.132159 -1.776445 4.394404 130 7 0 -4.590065 2.535503 3.138960 131 6 0 -8.210755 0.850403 -3.363030

S28

132 1 0 -8.559996 2.865580 -3.988858 133 1 0 -9.878009 2.143613 -3.067193 134 8 0 -6.522116 4.014519 -3.067405 135 7 0 -4.627489 4.895275 1.539538 136 6 0 -9.074940 -2.548186 0.013237 137 6 0 -7.467080 -3.575541 1.431703 138 6 0 -5.896295 -2.191310 4.020144 139 6 0 -3.499434 3.070118 2.585821 140 6 0 -8.856350 -0.299502 -2.908895 141 6 0 -7.009943 0.668544 -4.051693 142 6 0 -5.308982 3.411800 -3.163245 143 6 0 -3.508963 4.251252 1.875261 144 6 0 -8.476357 -3.095241 -1.121942 145 1 0 -9.955891 -1.923608 -0.116524 146 6 0 -6.851739 -4.169424 0.339006 147 8 0 -6.983574 -3.831154 2.707153 148 6 0 -5.820738 -3.232845 3.058514 149 7 0 -4.831165 -1.599758 4.521718 150 6 0 -2.091338 2.539755 2.589279 151 6 0 -8.351381 -1.583838 -3.118702 152 1 0 -9.787119 -0.190641 -2.356767 153 6 0 -6.493941 -0.584576 -4.333450 154 8 0 -6.353005 1.794425 -4.525220 155 6 0 -5.232938 2.185294 -3.877201 156 7 0 -4.258931 3.969024 -2.598058 157 6 0 -2.093074 4.606465 1.517238 158 6 0 -9.015986 -2.801112 -2.509257 159 6 0 -7.355276 -3.905575 -0.925761 160 1 0 -5.985429 -4.806534 0.470030 161 7 0 -4.683658 -3.623401 2.520841 162 6 0 -3.687039 -2.028346 3.994617 163 7 0 -1.340160 3.499408 1.946184 164 8 0 -1.704984 1.472133 3.024391 165 6 0 -7.178679 -1.694639 -3.865900 166 1 0 -5.576948 -0.692906 -4.899885 167 7 0 -4.130983 1.464302 -3.950517 168 6 0 -3.141841 3.257928 -2.733326 169 8 0 -1.663559 5.599817 1.001231 170 1 0 -8.860810 -3.667540 -3.153769 171 1 0 -10.092745 -2.624403 -2.437786 172 8 0 -6.783157 -4.520212 -2.030975 173 6 0 -3.621491 -2.983610 3.003599 174 6 0 -2.291452 -1.533812 4.265482 175 1 0 -0.323852 3.486904 1.820543 176 8 0 -6.717651 -2.964495 -4.188903 177 6 0 -3.082899 2.027921 -3.352261 178 6 0 -1.771001 3.615906 -2.249737 179 6 0 -5.564845 -4.121962 -2.469262 180 6 0 -2.198717 -3.077569 2.536300 181 7 0 -1.494406 -2.210125 3.349830 182 8 0 -1.932156 -0.729503 5.090564 183 6 0 -5.530634 -3.332894 -3.652694 184 6 0 -1.669203 1.508325 -3.233018 185 7 0 -0.973576 2.545154 -2.597108 186 8 0 -1.436604 4.626713 -1.672799

187 7 0 -4.471447 -4.525469 -1.854880 188 8 0 -1.767282 -3.722857 1.608485 189 1 0 -0.515789 -1.966236 3.172959 190 7 0 -4.410986 -2.984330 -4.252551 191 8 0 -1.209758 0.455252 -3.583991 192 1 0 0.032969 2.510363 -2.418405 193 6 0 -3.347013 -4.155502 -2.469632 194 6 0 -3.314759 -3.423490 -3.636900 195 6 0 -1.932316 -4.458656 -2.067564 196 6 0 -1.877089 -3.270846 -4.070904 197 7 0 -1.145635 -3.921475 -3.063708 198 8 0 -1.552811 -5.036678 -1.070867 199 8 0 -1.431436 -2.750515 -5.054296 200 1 0 -0.133222 -4.065741 -3.091367 201 1 0 -4.646883 2.079834 -0.062548 202 6 0 -4.279337 1.055172 -0.084139 203 6 0 -2.916381 0.804872 -0.120711 204 6 0 -5.191674 -0.000389 -0.078855 205 6 0 -2.436987 -0.505387 -0.162771 206 1 0 -2.193331 1.613732 -0.125195 207 6 0 -4.704863 -1.307698 -0.112688 208 6 0 -3.344616 -1.565656 -0.161339 209 6 0 -0.965939 -0.683189 -0.301462 210 1 0 -5.406012 -2.134928 -0.098165 211 1 0 -3.010222 -2.597161 -0.181677 212 8 0 -0.263784 0.329680 -0.467862 213 1 0 0.550538 -2.007140 -0.415996 214 8 0 0.814021 -1.078529 2.310174 215 6 0 1.358079 -0.023287 2.020808 216 6 0 2.696359 0.020364 1.394154 217 6 0 3.252357 1.219116 0.945389 218 6 0 3.381241 -1.183494 1.227737 219 6 0 4.467642 1.194164 0.279493 220 1 0 2.724723 2.149108 1.121739 221 6 0 4.602046 -1.188745 0.572971 222 1 0 2.942994 -2.096507 1.617933 223 6 0 5.152563 -0.006000 0.080124 224 1 0 4.899393 2.112878 -0.103566 225 1 0 5.135591 -2.120638 0.424204 226 1 0 -0.077662 1.086792 2.625612 227 6 0 -6.664018 0.249710 -0.039705 228 1 0 -7.127273 0.016715 -1.002368 229 1 0 -7.144861 -0.380129 0.711145 230 1 0 -6.879106 1.291225 0.194979 231 6 0 6.461902 -0.021264 -0.643044 232 1 0 6.497576 0.765049 -1.399855 233 1 0 7.293797 0.153119 0.048251 234 1 0 6.628880 -0.984618 -1.126139 235 7 0 -0.454242 -1.921097 -0.310240 236 1 0 -0.923575 -2.688090 0.159864 237 8 0 0.834866 1.163485 2.256071 ---------------------------------------------------------------------

1.1_ACM-2: ωB97XD/6-31G(d,p): ---------------------------------------------------------------------

S29

Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.027701 3.005787 -2.388533 2 6 0 8.615339 2.147558 -3.501642 3 6 0 9.086721 -2.012992 0.438484 4 6 0 8.621254 -2.810638 -0.606354 5 6 0 9.205803 -2.694288 -2.005408 6 6 0 8.496713 -1.657852 -2.855794 7 6 0 8.902537 -0.318686 -2.868945 8 6 0 8.187753 0.685498 -3.526004 9 6 0 8.616277 3.035853 -1.121677 10 6 0 8.692346 3.631393 1.340080 11 6 0 8.128445 2.448493 2.104817 12 6 0 8.787506 1.223477 2.130774 13 6 0 8.318063 0.128574 2.853931 14 6 0 8.571604 -2.086308 1.731323 15 6 0 9.074465 -1.180104 2.833830 16 6 0 7.042287 0.281742 -4.213064 17 6 0 7.372587 -1.995447 -3.614354 18 6 0 6.645780 -1.039808 -4.305597 19 6 0 6.973532 4.550488 -0.294827 20 6 0 6.881541 3.787815 -2.556183 21 6 0 6.373051 4.586765 -1.541906 22 6 0 7.603769 -3.717322 -0.300387 23 6 0 7.551297 -3.006848 1.969594 24 6 0 7.071597 -3.843248 0.975522 25 6 0 7.133252 0.286408 3.577034 26 6 0 6.938204 2.540801 2.828057 27 6 0 6.427237 1.483485 3.568213 28 1 0 6.284830 -4.558754 1.181608 29 1 0 9.884808 -1.302162 0.235677 30 1 0 9.152233 -3.665905 -2.499038 31 1 0 10.261539 -2.422008 -1.918271 32 1 0 9.792951 -0.042645 -2.308473 33 1 0 5.758948 -1.318206 -4.859808 34 1 0 5.492699 5.194259 -1.711975 35 1 0 9.499876 2.425002 -0.950346 36 1 0 9.723144 1.121907 1.585643 37 1 0 5.525518 1.599856 4.157825 38 1 0 10.136424 -0.975868 2.671803 39 1 0 8.971480 -1.681276 3.797014 40 1 0 9.774602 3.504147 1.249480 41 1 0 8.510427 4.549990 1.900289 42 1 0 8.361487 2.600237 -4.462052 43 1 0 9.704715 2.179041 -3.405127 44 8 0 6.160335 3.722612 -3.753155 45 8 0 6.246490 1.264667 -4.796608 46 8 0 6.355677 3.799442 2.899307 47 8 0 6.452021 5.346581 0.723609 48 8 0 6.759478 -0.729356 4.443744 49 8 0 7.077544 -3.123932 3.265225 50 8 0 6.977790 -3.325348 -3.690079 51 8 0 7.126351 -4.535809 -1.315318 52 6 0 5.158205 1.586310 -4.063756

53 6 0 5.071747 2.922664 -3.591765 54 7 0 4.038618 3.365983 -2.904106 55 7 0 4.265269 0.664195 -3.757689 56 6 0 3.128091 2.434466 -2.641159 57 6 0 3.258826 1.115840 -3.018506 58 6 0 1.888696 2.563176 -1.810134 59 6 0 2.124347 0.345242 -2.405714 60 7 0 1.359205 1.293940 -1.748160 61 8 0 1.434459 3.555364 -1.280768 62 1 0 0.587711 1.026510 -1.127955 63 8 0 1.893072 -0.840824 -2.452668 64 6 0 5.231704 4.981171 1.191637 65 6 0 5.187407 4.074484 2.292895 66 6 0 8.095467 3.757741 -0.046376 67 7 0 4.059575 3.582983 2.762758 68 7 0 4.147076 5.483262 0.636962 69 6 0 5.814817 -2.734561 3.568695 70 6 0 5.654070 -1.486018 4.233164 71 6 0 5.807564 -3.631468 -3.066045 72 6 0 5.891327 -4.225244 -1.781922 73 7 0 4.506979 -1.105431 4.759213 74 7 0 4.810346 -3.555788 3.341123 75 7 0 4.658205 -3.375057 -3.659230 76 7 0 4.828903 -4.475617 -1.042371 77 6 0 3.011150 5.019419 1.160666 78 6 0 3.677661 -4.176934 -1.637486 79 6 0 2.977730 4.069765 2.157295 80 6 0 3.648050 -3.137627 3.842153 81 6 0 3.511374 -1.971011 4.566256 82 6 0 3.591783 -3.677355 -2.920700 83 6 0 2.133315 -3.552109 -3.280157 84 6 0 2.286112 -4.301655 -1.073253 85 6 0 1.588865 5.387704 0.818256 86 6 0 1.548939 3.706944 2.420967 87 6 0 2.298651 -3.805451 3.760310 88 6 0 2.097340 -1.894276 5.090047 89 7 0 1.455661 -3.954501 -2.127443 90 7 0 1.473432 -3.023656 4.561372 91 7 0 0.804791 4.539649 1.630950 92 8 0 1.966281 -4.597600 0.051189 93 8 0 1.638907 -3.196667 -4.317777 94 8 0 1.979051 -4.790039 3.143389 95 8 0 1.609081 -1.069167 5.817398 96 8 0 1.168782 6.215780 0.062043 97 8 0 1.148657 2.822153 3.158002 98 1 0 -0.211725 4.471216 1.524768 99 1 0 0.461127 -3.148715 4.526852 100 1 0 0.436691 -4.018197 -2.104644 101 1 0 -10.351549 0.743057 2.827179 102 6 0 -9.294741 0.922458 3.044731 103 6 0 -8.534949 -0.386328 2.870757 104 6 0 -8.788653 2.030902 2.136960 105 1 0 -9.220497 1.243350 4.085210 106 6 0 -8.971089 -1.390982 2.006829 107 6 0 -7.354444 -0.634438 3.573287

S30

108 6 0 -9.278894 2.168414 0.832913 109 6 0 -7.771790 2.906380 2.526218 110 6 0 -8.275619 -2.588716 1.835882 111 1 0 -9.890644 -1.236959 1.446725 112 6 0 -6.634807 -1.813312 3.454819 113 8 0 -6.938963 0.335054 4.472625 114 6 0 -8.743821 3.061713 -0.094655 115 1 0 -10.088203 1.514166 0.516497 116 6 0 -7.208854 3.814681 1.640481 117 8 0 -7.294180 2.885359 3.834661 118 6 0 -8.734676 -3.650826 0.860526 119 6 0 -7.109922 -2.774933 2.580164 120 1 0 -5.731449 -1.978524 4.028602 121 6 0 -5.833784 1.043144 4.161731 122 6 0 -9.261126 3.158571 -1.522310 123 6 0 -7.674161 3.848405 0.339238 124 1 0 -6.407174 4.470089 1.957724 125 6 0 -6.015813 2.432315 3.934509 126 1 0 -9.817387 -3.571577 0.728636 127 1 0 -8.518871 -4.640481 1.265398 128 6 0 -8.071318 -3.498494 -0.493183 129 8 0 -6.490944 -4.011176 2.497796 130 7 0 -4.658278 0.455812 4.095636 131 6 0 -8.518544 2.254284 -2.490159 132 1 0 -9.183945 4.193291 -1.860875 133 1 0 -10.320370 2.886139 -1.527675 134 8 0 -7.099231 4.727291 -0.567083 135 7 0 -5.009575 3.267569 3.781275 136 6 0 -8.607849 -2.624270 -1.437188 137 6 0 -6.908412 -4.187715 -0.848614 138 6 0 -5.255114 -4.132793 1.959690 139 6 0 -3.657684 1.303093 3.874280 140 6 0 -8.915891 0.925250 -2.672242 141 6 0 -7.390077 2.678702 -3.195083 142 6 0 -5.876778 4.430675 -1.062360 143 6 0 -3.817939 2.669647 3.777647 144 6 0 -8.042485 -2.409056 -2.692934 145 1 0 -9.509467 -2.074593 -1.175108 146 6 0 -6.338535 -4.048894 -2.106417 147 8 0 -6.335208 -5.073267 0.053914 148 6 0 -5.172927 -4.708752 0.661673 149 7 0 -4.191512 -3.817584 2.672683 150 6 0 -2.205606 0.974094 3.692374 151 6 0 -8.204983 0.019011 -3.456546 152 1 0 -9.811330 0.579653 -2.160569 153 6 0 -6.646141 1.813100 -3.984807 154 8 0 -6.984005 4.011319 -3.119518 155 6 0 -5.808768 4.171735 -2.458667 156 7 0 -4.811998 4.415718 -0.287088 157 6 0 -2.456794 3.293793 3.632230 158 6 0 -8.662305 -1.414561 -3.656277 159 6 0 -6.904765 -3.154349 -3.005955 160 1 0 -5.446589 -4.606700 -2.368047 161 7 0 -4.022338 -4.969564 0.074461 162 6 0 -3.036216 -4.097951 2.069849

163 7 0 -1.585342 2.200882 3.544227 164 8 0 -1.691872 -0.120985 3.671529 165 6 0 -7.047673 0.494188 -4.076526 166 1 0 -5.763131 2.160710 -4.506458 167 7 0 -4.670629 4.040538 -3.106915 168 6 0 -3.671729 4.218743 -0.950232 169 8 0 -2.140179 4.452654 3.620145 170 1 0 -8.436978 -1.718806 -4.679980 171 1 0 -9.748679 -1.449747 -3.533597 172 8 0 -6.310292 -2.989709 -4.256481 173 6 0 -2.955292 -4.660314 0.813681 174 6 0 -1.635236 -3.958718 2.619218 175 1 0 -0.578099 2.335374 3.420999 176 8 0 -6.330599 -0.386904 -4.870904 177 6 0 -3.596079 4.089458 -2.320099 178 6 0 -2.283257 4.106272 -0.389057 179 6 0 -5.141268 -2.301470 -4.182244 180 6 0 -1.500487 -4.879798 0.482184 181 7 0 -0.815393 -4.477795 1.631229 182 8 0 -1.306256 -3.523651 3.697708 183 6 0 -5.175115 -0.894957 -4.387159 184 6 0 -2.144110 3.989890 -2.712670 185 7 0 -1.459259 3.995194 -1.483533 186 8 0 -1.952123 4.091744 0.779236 187 7 0 -4.041218 -2.945289 -3.861094 188 8 0 -1.025516 -5.312784 -0.533693 189 1 0 0.202003 -4.484254 1.697185 190 7 0 -4.141121 -0.112726 -4.146610 191 8 0 -1.647639 3.947223 -3.802031 192 1 0 -0.444387 3.912902 -1.408175 193 6 0 -2.990384 -2.149902 -3.689663 194 6 0 -3.046235 -0.776007 -3.776821 195 6 0 -1.622971 -2.555529 -3.240267 196 6 0 -1.711871 -0.229198 -3.337184 197 7 0 -0.931981 -1.360051 -3.095511 198 8 0 -1.227457 -3.670116 -3.006291 199 8 0 -1.371628 0.915471 -3.174462 200 1 0 0.042366 -1.310237 -2.795624 201 1 0 -4.679816 1.959768 0.712544 202 6 0 -4.311910 0.998077 0.360940 203 6 0 -2.953365 0.736683 0.351069 204 6 0 -5.222678 0.031939 -0.079186 205 6 0 -2.491612 -0.513609 -0.065018 206 1 0 -2.235568 1.477246 0.688514 207 6 0 -4.749554 -1.209309 -0.502168 208 6 0 -3.392153 -1.493248 -0.479300 209 6 0 -1.041758 -0.775059 0.007608 210 1 0 -5.456141 -1.958449 -0.842232 211 1 0 -3.028880 -2.467068 -0.789490 212 8 0 -0.220471 0.120408 0.171431 213 8 0 -0.714300 -2.049140 -0.092194 214 1 0 0.176497 -2.173149 0.334786 215 8 0 1.062104 -2.105525 1.731680 216 6 0 1.583039 -1.006066 1.988631 217 6 0 2.815794 -0.579710 1.279190

S31

218 6 0 3.096165 0.763502 1.044300 219 6 0 3.689583 -1.565731 0.822330 220 6 0 4.257741 1.126374 0.378931 221 1 0 2.380843 1.516000 1.350715 222 6 0 4.857287 -1.192856 0.178825 223 1 0 3.444220 -2.612292 0.977653 224 6 0 5.158233 0.150852 -0.045325 225 1 0 4.469010 2.174318 0.174768 226 1 0 5.553028 -1.950506 -0.162928 227 7 0 1.109434 -0.198315 2.937336 228 1 0 0.190997 -0.384084 3.334834 229 1 0 1.564991 0.668012 3.186302 230 6 0 -6.680057 0.350847 -0.109080 231 1 0 -7.291444 -0.530079 -0.313012 232 1 0 -6.996789 0.778415 0.842108 233 1 0 -6.884323 1.091658 -0.884964 234 6 0 6.425816 0.520710 -0.739846 235 1 0 6.341782 1.498268 -1.214985 236 1 0 7.262038 0.566452 -0.033953 237 1 0 6.675811 -0.220482 -1.497872 ---------------------------------------------------------------------

1.1_ACM-3: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.671719 1.227435 2.419768 2 6 0 9.302226 2.427385 1.741292 3 6 0 8.838865 -0.937247 -2.800790 4 6 0 8.253443 0.235792 -3.281366 5 6 0 8.916104 1.595101 -3.182163 6 6 0 8.435605 2.388734 -1.982148 7 6 0 9.012917 2.143044 -0.738022 8 6 0 8.635644 2.795451 0.432685 9 6 0 9.162123 -0.067013 2.268027 10 6 0 9.138083 -2.573042 2.671571 11 6 0 8.470705 -3.275037 1.498043 12 6 0 8.970542 -3.188883 0.198839 13 6 0 8.339896 -3.768702 -0.908265 14 6 0 8.202631 -2.178845 -2.881635 15 6 0 8.819258 -3.454263 -2.317597 16 6 0 7.636784 3.765447 0.322570 17 6 0 7.423156 3.353178 -2.030010 18 6 0 7.038985 4.058681 -0.896012 19 6 0 7.557672 -0.916507 3.809476 20 6 0 7.569230 1.399433 3.258478 21 6 0 7.018884 0.354177 3.976514 22 6 0 6.990570 0.137505 -3.865731 23 6 0 6.946736 -2.202259 -3.490638 24 6 0 6.322845 -1.068102 -3.989790 25 6 0 7.210774 -4.551644 -0.650250 26 6 0 7.288169 -3.998598 1.666136 27 6 0 6.682302 -4.678332 0.627085 28 1 0 5.351773 -1.125888 -4.465210

29 1 0 9.824107 -0.881356 -2.343164 30 1 0 8.725620 2.160087 -4.095841 31 1 0 9.997639 1.458986 -3.093571 32 1 0 9.796728 1.391173 -0.677603 33 1 0 6.267268 4.818166 -0.960420 34 1 0 6.191906 0.520401 4.656277 35 1 0 10.009815 -0.230102 1.606323 36 1 0 9.867148 -2.597231 0.027564 37 1 0 5.783947 -5.259065 0.795546 38 1 0 9.906826 -3.338482 -2.301136 39 1 0 8.583891 -4.290254 -2.978472 40 1 0 10.211465 -2.509411 2.471377 41 1 0 9.005147 -3.176040 3.571586 42 1 0 9.266853 3.280118 2.421319 43 1 0 10.354739 2.205245 1.543830 44 8 0 7.118989 2.695486 3.438117 45 8 0 7.243662 4.481273 1.449717 46 8 0 6.724566 -4.047724 2.932847 47 8 0 7.025120 -1.964222 4.564420 48 8 0 6.557535 -5.210949 -1.690020 49 8 0 6.349140 -3.443543 -3.648832 50 8 0 6.796769 3.657012 -3.233635 51 8 0 6.490575 1.296532 -4.429440 52 6 0 6.019795 4.148719 1.939584 53 6 0 5.945741 3.113918 2.915312 54 7 0 4.803258 2.641546 3.367608 55 7 0 4.958681 4.799193 1.511988 56 6 0 3.737065 3.285406 2.892046 57 6 0 3.812478 4.361736 2.034202 58 6 0 2.289901 3.029744 3.201570 59 6 0 2.423431 4.910827 1.823566 60 7 0 1.603047 4.051621 2.577123 61 8 0 1.819217 2.108086 3.832091 62 1 0 0.591244 4.152603 2.655007 63 8 0 2.074225 5.868516 1.195380 64 6 0 5.766905 -2.289500 4.172755 65 6 0 5.627476 -3.295478 3.177013 66 6 0 8.611179 -1.170457 2.928802 67 7 0 4.493441 -3.504535 2.539848 68 7 0 4.743964 -1.625311 4.665175 69 6 0 5.224596 -3.708720 -2.953332 70 6 0 5.318706 -4.716929 -1.957164 71 6 0 5.529515 3.181332 -3.389330 72 6 0 5.369130 1.894462 -3.974630 73 7 0 4.272658 -5.159725 -1.289229 74 7 0 4.103973 -3.075771 -3.227138 75 7 0 4.506121 3.938180 -3.049325 76 7 0 4.192352 1.342119 -4.178511 77 6 0 3.586944 -1.906328 4.068805 78 6 0 3.169304 2.118401 -3.825228 79 6 0 3.480819 -2.765054 2.996041 80 6 0 3.066455 -3.507000 -2.515134 81 6 0 3.134394 -4.538028 -1.602211 82 6 0 3.316157 3.385199 -3.296672 83 6 0 1.941760 3.985332 -3.124259

S32

84 6 0 1.704174 1.838413 -4.026032 85 6 0 2.229807 -1.322778 4.351376 86 6 0 2.077670 -2.671892 2.463935 87 6 0 1.652700 -3.015552 -2.581512 88 6 0 1.744744 -4.785890 -1.068748 89 7 0 1.070368 3.004333 -3.592418 90 7 0 0.954560 -3.814914 -1.703497 91 7 0 1.416684 -1.835601 3.327715 92 8 0 1.178258 0.854281 -4.472567 93 8 0 1.620537 5.070677 -2.706494 94 8 0 1.219493 -2.112692 -3.263465 95 8 0 1.355009 -5.621411 -0.300434 96 8 0 1.876290 -0.596167 5.237084 97 8 0 1.625381 -3.182418 1.455667 98 1 0 0.425063 -1.583764 3.251153 99 1 0 -0.052984 -3.727280 -1.547346 100 1 0 0.074102 3.198238 -3.730350 101 1 0 -10.124620 -3.524191 1.431507 102 6 0 -9.047261 -3.709945 1.396824 103 6 0 -8.573787 -3.538637 -0.041987 104 6 0 -8.360359 -2.772771 2.379468 105 1 0 -8.880089 -4.743499 1.705460 106 6 0 -9.201521 -2.680191 -0.944602 107 6 0 -7.434541 -4.200620 -0.505075 108 6 0 -8.852635 -1.477513 2.587827 109 6 0 -7.195305 -3.121895 3.068186 110 6 0 -8.727034 -2.449897 -2.242666 111 1 0 -10.067878 -2.115538 -0.607134 112 6 0 -6.983489 -4.091421 -1.806943 113 8 0 -6.751926 -5.009553 0.390134 114 6 0 -8.191075 -0.527823 3.364139 115 1 0 -9.783190 -1.195880 2.100008 116 6 0 -6.494578 -2.204627 3.842378 117 8 0 -6.681568 -4.418990 2.979125 118 6 0 -9.325224 -1.345277 -3.097989 119 6 0 -7.631222 -3.210880 -2.662375 120 1 0 -6.115597 -4.644348 -2.144021 121 6 0 -5.573641 -4.573239 0.884653 122 6 0 -8.739025 0.863757 3.626389 123 6 0 -6.981919 -0.916757 3.941273 124 1 0 -5.578822 -2.490515 4.344823 125 6 0 -5.504031 -4.440070 2.298984 126 1 0 -10.389061 -1.252651 -2.861382 127 1 0 -9.242397 -1.616027 -4.151940 128 6 0 -8.661852 0.010891 -2.880763 129 8 0 -7.155791 -3.095993 -3.966126 130 7 0 -4.549704 -4.307869 0.101129 131 6 0 -8.209737 1.941858 2.699366 132 1 0 -8.518486 1.137478 4.659887 133 1 0 -9.827165 0.830216 3.520800 134 8 0 -6.319780 0.024839 4.710503 135 7 0 -4.372078 -4.256966 2.943378 136 6 0 -9.156824 0.948859 -1.973598 137 6 0 -7.528806 0.382111 -3.605856 138 6 0 -5.929822 -2.516434 -4.080819

139 6 0 -3.426829 -4.036215 0.768131 140 6 0 -8.822055 2.142982 1.463713 141 6 0 -7.135457 2.780837 3.010139 142 6 0 -5.207831 0.621205 4.231043 143 6 0 -3.319979 -4.090652 2.140544 144 6 0 -8.559843 2.195759 -1.783419 145 1 0 -10.051432 0.705996 -1.404242 146 6 0 -6.894026 1.606980 -3.452290 147 8 0 -7.077277 -0.511858 -4.565108 148 6 0 -5.896737 -1.118589 -4.325843 149 7 0 -4.836718 -3.241634 -3.948333 150 6 0 -2.088337 -3.656961 0.206111 151 6 0 -8.402802 3.099032 0.542272 152 1 0 -9.668193 1.511980 1.200255 153 6 0 -6.693535 3.764202 2.133419 154 8 0 -6.469657 2.643108 4.227383 155 6 0 -5.258705 2.037803 4.101506 156 7 0 -4.123959 -0.079355 3.969240 157 6 0 -1.876646 -3.870738 2.512900 158 6 0 -9.100790 3.205927 -0.795536 159 6 0 -7.420132 2.495994 -2.531463 160 1 0 -6.022200 1.861931 -4.041870 161 7 0 -4.783597 -0.418210 -4.328206 162 6 0 -3.709878 -2.527936 -4.001734 163 7 0 -1.240396 -3.613203 1.287064 164 8 0 -1.810494 -3.419979 -0.953046 165 6 0 -7.314098 3.897341 0.899620 166 1 0 -5.857839 4.401571 2.400971 167 7 0 -4.191614 2.767813 3.854550 168 6 0 -3.063809 0.674546 3.683267 169 8 0 -1.344019 -3.917409 3.586728 170 1 0 -8.978750 4.212796 -1.197096 171 1 0 -10.170147 3.029850 -0.649566 172 8 0 -6.913898 3.780893 -2.416730 173 6 0 -3.695372 -1.156455 -4.142963 174 6 0 -2.281025 -2.993395 -3.861849 175 1 0 -0.232087 -3.437436 1.228405 176 8 0 -6.869853 4.878352 0.023124 177 6 0 -3.080153 2.052747 3.684582 178 6 0 -1.658610 0.219104 3.418488 179 6 0 -5.699511 4.048430 -1.886830 180 6 0 -2.291214 -0.665196 -3.964076 181 7 0 -1.532059 -1.807796 -3.823376 182 8 0 -1.841539 -4.109912 -3.808358 183 6 0 -5.681212 4.668050 -0.603367 184 6 0 -1.668867 2.538271 3.496073 185 7 0 -0.906574 1.371970 3.393101 186 8 0 -1.271174 -0.919479 3.261215 187 7 0 -4.607352 3.853046 -2.597739 188 8 0 -1.922380 0.484696 -3.883172 189 1 0 -0.515529 -1.805796 -3.677028 190 7 0 -4.573190 5.100954 -0.038273 191 8 0 -1.245748 3.665592 3.466584 192 1 0 0.117276 1.412839 3.401566 193 6 0 -3.495576 4.300645 -2.011874

S33

194 6 0 -3.477133 4.909485 -0.774828 195 6 0 -2.092167 4.301265 -2.559944 196 6 0 -2.060227 5.325653 -0.460166 197 7 0 -1.329170 4.928018 -1.594702 198 8 0 -1.703909 3.844994 -3.613839 199 8 0 -1.634849 5.894272 0.504056 200 1 0 -0.325616 5.080832 -1.697781 201 1 0 -6.079776 1.481028 0.995363 202 6 0 -5.240545 1.027229 0.483457 203 6 0 -4.029479 1.687575 0.399396 204 6 0 -5.400341 -0.231969 -0.088852 205 6 0 -2.973063 1.098296 -0.293329 206 1 0 -3.888521 2.660232 0.859121 207 6 0 -4.323191 -0.838756 -0.735958 208 6 0 -3.110126 -0.176170 -0.841385 209 6 0 -1.706562 1.854963 -0.360851 210 1 0 -4.436419 -1.838284 -1.151053 211 1 0 -2.262775 -0.666469 -1.310287 212 8 0 -1.394221 2.601006 0.589825 213 8 0 1.600171 3.018665 -0.551970 214 6 0 1.773420 2.006910 0.112612 215 6 0 2.991431 1.183583 0.023939 216 8 0 0.895293 1.549141 0.985750 217 6 0 2.939009 -0.192853 0.242100 218 6 0 4.192474 1.810265 -0.299182 219 1 0 0.071974 2.118181 0.929930 220 6 0 4.101958 -0.939878 0.152359 221 1 0 1.988643 -0.667592 0.459407 222 6 0 5.355863 1.062108 -0.334969 223 1 0 4.201292 2.878031 -0.495325 224 6 0 5.322689 -0.310207 -0.097992 225 1 0 4.071694 -2.017527 0.295456 226 1 0 6.308196 1.533722 -0.540140 227 7 0 -0.933049 1.706007 -1.438041 228 1 0 -0.091946 2.271495 -1.485748 229 1 0 -1.245022 1.231588 -2.282294 230 6 0 -6.701441 -0.942074 0.030533 231 1 0 -7.521024 -0.256106 0.255347 232 1 0 -6.931146 -1.463058 -0.894836 233 1 0 -6.653541 -1.680537 0.833442 234 6 0 6.592882 -1.084088 -0.049292 235 1 0 6.906657 -1.202778 0.989555 236 1 0 6.462469 -2.079299 -0.471564 237 1 0 7.401318 -0.580569 -0.581959 ---------------------------------------------------------------------

1.1_AAE-1: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.163982 2.087717 -3.036083 2 6 0 -8.986017 3.169174 -2.357106 3 6 0 -9.529207 -0.832029 1.877395 4 6 0 -9.090001 0.233657 2.665638

5 6 0 -9.623855 1.645789 2.459338 6 6 0 -8.918736 2.513747 1.426694 7 6 0 -9.302307 2.533168 0.083142 8 6 0 -8.646647 3.298073 -0.884775 9 6 0 -8.602568 0.764866 -3.068499 10 6 0 -8.371760 -1.686539 -3.682337 11 6 0 -7.973613 -2.466243 -2.449333 12 6 0 -8.820250 -2.511671 -1.341792 13 6 0 -8.504545 -3.206438 -0.178472 14 6 0 -9.063783 -2.140904 2.025631 15 6 0 -9.434060 -3.216839 1.022908 16 6 0 -7.624934 4.143892 -0.446992 17 6 0 -7.854024 3.342411 1.779938 18 6 0 -7.232459 4.190638 0.878729 19 6 0 -6.625946 0.070151 -4.207158 20 6 0 -6.929753 2.361062 -3.630009 21 6 0 -6.151879 1.374343 -4.223413 22 6 0 -8.160205 -0.075771 3.661969 23 6 0 -8.193451 -2.388922 3.088320 24 6 0 -7.746924 -1.372183 3.914792 25 6 0 -7.278471 -3.874468 -0.155029 26 6 0 -6.759429 -3.153289 -2.368547 27 6 0 -6.398301 -3.863360 -1.229379 28 1 0 -7.041951 -1.578599 4.710159 29 1 0 -10.236632 -0.625162 1.077116 30 1 0 -9.598160 2.165202 3.419294 31 1 0 -10.674356 1.561341 2.164929 32 1 0 -10.121243 1.890279 -0.232662 33 1 0 -6.419414 4.832453 1.191408 34 1 0 -5.203103 1.615107 -4.688522 35 1 0 -9.566413 0.524946 -2.625343 36 1 0 -9.771053 -1.986595 -1.394347 37 1 0 -5.469888 -4.421701 -1.195875 38 1 0 -10.457580 -3.047551 0.676671 39 1 0 -9.401278 -4.195401 1.503938 40 1 0 -9.462985 -1.668407 -3.751365 41 1 0 -7.990471 -2.187120 -4.573412 42 1 0 -8.819000 4.124140 -2.857341 43 1 0 -10.046172 2.920576 -2.458995 44 8 0 -6.502904 3.683417 -3.655661 45 8 0 -6.994712 4.972933 -1.368328 46 8 0 -5.992364 -3.264722 -3.519058 47 8 0 -5.932682 -0.934636 -4.859984 48 8 0 -7.021830 -4.657148 0.960011 49 8 0 -7.749154 -3.685916 3.335227 50 8 0 -7.358846 3.270892 3.080393 51 8 0 -7.561314 0.950828 4.395465 52 6 0 -5.699237 4.695739 -1.660585 53 6 0 -5.444185 4.001285 -2.875535 54 7 0 -4.229408 3.683220 -3.269684 55 7 0 -4.737885 5.091106 -0.848385 56 6 0 -3.271623 4.091957 -2.440850 57 6 0 -3.511562 4.778321 -1.268810 58 6 0 -1.793748 3.866656 -2.586289 59 6 0 -2.178924 5.073789 -0.624463

S34

60 7 0 -1.239852 4.509283 -1.477107 61 8 0 -1.204092 3.254538 -3.435843 62 1 0 -0.237220 4.700242 -1.374081 63 8 0 -1.934346 5.664383 0.402240 64 6 0 -4.762112 -1.417426 -4.380788 65 6 0 -4.790531 -2.661920 -3.685973 66 6 0 -7.861124 -0.261802 -3.649369 67 7 0 -3.691449 -3.310143 -3.349432 68 7 0 -3.641428 -0.798292 -4.689102 69 6 0 -6.423646 -3.883656 3.113175 70 6 0 -6.035594 -4.323958 1.816739 71 6 0 -6.254448 2.487188 3.146705 72 6 0 -6.350512 1.270696 3.865881 73 7 0 -4.776221 -4.479746 1.466717 74 7 0 -5.559264 -3.671259 4.085737 75 7 0 -5.175508 2.828550 2.469908 76 7 0 -5.352843 0.408348 3.941865 77 6 0 -2.543966 -1.461454 -4.332999 78 6 0 -4.267849 0.771169 3.264836 79 6 0 -2.565842 -2.688607 -3.702551 80 6 0 -4.289701 -3.872342 3.730827 81 6 0 -3.919505 -4.239545 2.456534 82 6 0 -4.191850 1.942727 2.538326 83 6 0 -2.887217 1.952579 1.799570 84 6 0 -2.977229 0.019241 3.053820 85 6 0 -1.110827 -1.076388 -4.583618 86 6 0 -1.139311 -3.164927 -3.560915 87 6 0 -3.036797 -3.765287 4.570952 88 6 0 -2.429687 -4.343405 2.398016 89 7 0 -2.241599 0.805909 2.196365 90 7 0 -1.997207 -4.085473 3.678977 91 7 0 -0.375158 -2.193919 -4.180591 92 8 0 -2.626361 -1.048093 3.512134 93 8 0 -2.477088 2.762015 0.993463 94 8 0 -2.919084 -3.498576 5.733849 95 8 0 -1.747590 -4.590981 1.428330 96 8 0 -0.660877 -0.049551 -5.017901 97 8 0 -0.722007 -4.171101 -3.029934 98 1 0 0.641271 -2.149871 -4.077461 99 1 0 -0.998577 -4.029500 3.887417 100 1 0 -1.284894 0.553222 1.833645 101 1 0 10.642458 -2.699101 -0.007476 102 6 0 9.637322 -3.024506 -0.291135 103 6 0 8.725302 -2.898277 0.921769 104 6 0 9.172556 -2.188512 -1.475023 105 1 0 9.701530 -4.072760 -0.588211 106 6 0 8.987004 -2.024310 1.973549 107 6 0 7.555141 -3.653363 1.014024 108 6 0 9.546939 -0.844520 -1.577296 109 6 0 8.335055 -2.683647 -2.479607 110 6 0 8.122591 -1.849799 3.058854 111 1 0 9.896814 -1.428772 1.940625 112 6 0 6.668887 -3.536944 2.073715 113 8 0 7.357079 -4.593566 0.016005 114 6 0 9.051123 0.021029 -2.551965

115 1 0 10.242581 -0.448031 -0.840116 116 6 0 7.820984 -1.863310 -3.474725 117 8 0 7.988377 -4.034844 -2.506496 118 6 0 8.451478 -0.825022 4.130052 119 6 0 6.956447 -2.621816 3.080454 120 1 0 5.777212 -4.150247 2.125903 121 6 0 6.337026 -4.444546 -0.850764 122 6 0 9.474904 1.478140 -2.611004 123 6 0 8.144085 -0.517658 -3.467467 124 1 0 7.140189 -2.261917 -4.216985 125 6 0 6.678732 -4.264417 -2.219767 126 1 0 9.539250 -0.740752 4.207181 127 1 0 8.078563 -1.177384 5.093281 128 6 0 7.878282 0.554559 3.849626 129 8 0 6.116959 -2.571883 4.189409 130 7 0 5.092449 -4.494384 -0.431167 131 6 0 8.666591 2.414465 -1.731849 132 1 0 9.411998 1.822053 -3.644906 133 1 0 10.523742 1.541423 -2.306848 134 8 0 7.542043 0.330517 -4.394403 135 7 0 5.784857 -4.275556 -3.187467 136 6 0 8.563263 1.515130 3.105345 137 6 0 6.603836 0.897269 4.300455 138 6 0 4.900054 -1.974285 4.105601 139 6 0 4.202858 -4.448967 -1.419195 140 6 0 9.053132 2.690278 -0.418784 141 6 0 7.518473 3.054282 -2.203240 142 6 0 6.268553 0.691178 -4.090911 143 6 0 4.527149 -4.395401 -2.754924 144 6 0 8.024867 2.769127 2.806889 145 1 0 9.545254 1.265717 2.709718 146 6 0 6.050082 2.150063 4.094095 147 8 0 5.913837 -0.049423 5.038362 148 6 0 4.805503 -0.612021 4.505147 149 7 0 3.838335 -2.686495 3.778713 150 6 0 2.718772 -4.417861 -1.277439 151 6 0 8.336919 3.537647 0.426299 152 1 0 9.944228 2.203626 -0.028913 153 6 0 6.791401 3.938672 -1.417900 154 8 0 7.125943 2.835610 -3.522449 155 6 0 6.044380 2.030190 -3.670702 156 7 0 5.298602 -0.201190 -4.154759 157 6 0 3.239670 -4.455440 -3.546427 158 6 0 8.741209 3.735577 1.878487 159 6 0 6.775412 3.070228 3.353813 160 1 0 5.078938 2.401656 4.504253 161 7 0 3.679553 0.070621 4.466140 162 6 0 2.694224 -1.998860 3.803338 163 7 0 2.229461 -4.456155 -2.565218 164 8 0 2.098605 -4.346654 -0.239162 165 6 0 7.206654 4.158311 -0.112630 166 1 0 5.917863 4.441450 -1.815434 167 7 0 4.845252 2.495243 -3.378856 168 6 0 4.101670 0.274529 -3.820122 169 8 0 3.076385 -4.523241 -4.731928

S35

170 1 0 8.528040 4.762404 2.180520 171 1 0 9.819855 3.579107 1.967714 172 8 0 6.277587 4.360141 3.204715 173 6 0 2.625108 -0.650919 4.092434 174 6 0 1.282978 -2.512266 3.645174 175 1 0 1.229741 -4.430770 -2.786981 176 8 0 6.545530 5.092435 0.670012 177 6 0 3.876635 1.588755 -3.468080 178 6 0 2.811785 -0.479541 -3.645636 179 6 0 5.143641 4.520254 2.485834 180 6 0 1.183807 -0.213588 4.041389 181 7 0 0.478757 -1.397494 3.796339 182 8 0 0.905179 -3.652555 3.488872 183 6 0 5.288985 4.860369 1.110722 184 6 0 2.442752 1.723571 -3.025442 185 7 0 1.906943 0.455754 -3.177599 186 8 0 2.584442 -1.649187 -3.857000 187 7 0 3.971658 4.416241 3.078799 188 8 0 0.713439 0.878698 4.203287 189 1 0 -0.531971 -1.404913 3.661995 190 7 0 4.259408 5.040930 0.309605 191 8 0 1.885878 2.692702 -2.566637 192 1 0 1.026796 0.145953 -2.755978 193 6 0 2.939181 4.639467 2.265695 194 6 0 3.081768 4.922098 0.924653 195 6 0 1.469002 4.675369 2.608961 196 6 0 1.715018 5.079955 0.327039 197 7 0 0.838149 4.956867 1.384714 198 8 0 0.931059 4.528388 3.669639 199 8 0 1.431084 5.249952 -0.839937 200 1 0 -0.167298 5.105968 1.279115 201 8 0 0.368067 -1.145419 -1.608638 202 6 0 -0.483155 -1.668634 -0.872324 203 6 0 -1.864582 -1.105092 -0.796957 204 7 0 -0.204636 -2.735823 -0.125591 205 6 0 -2.104245 0.124001 -1.414482 206 6 0 -2.919772 -1.765774 -0.172112 207 1 0 0.678439 -3.219555 -0.251381 208 1 0 -0.885505 -3.230962 0.431276 209 6 0 -3.359938 0.697663 -1.352462 210 1 0 -1.299105 0.620686 -1.943777 211 6 0 -4.171614 -1.168462 -0.087627 212 1 0 -2.792288 -2.763296 0.231735 213 6 0 -4.404829 0.082899 -0.657210 214 1 0 -3.543199 1.642395 -1.849922 215 1 0 -4.969926 -1.700655 0.417809 216 8 0 0.140737 0.252625 1.344763 217 6 0 0.790471 0.951025 0.553213 218 6 0 2.205961 0.600258 0.306221 219 7 0 0.278591 2.018921 -0.079407 220 6 0 3.143583 1.550693 -0.086334 221 6 0 2.590290 -0.726113 0.494423 222 1 0 0.732059 2.397262 -0.905760 223 1 0 -0.685880 2.277805 0.111388 224 6 0 4.444925 1.161969 -0.341775

225 1 0 2.860591 2.586247 -0.225153 226 6 0 3.898050 -1.110307 0.241679 227 1 0 1.847279 -1.447599 0.813813 228 6 0 4.830012 -0.172475 -0.201407 229 1 0 5.170037 1.904255 -0.660086 230 1 0 4.195477 -2.144498 0.391968 231 6 0 6.265249 -0.533477 -0.435013 232 1 0 6.408397 -1.613039 -0.351476 233 1 0 6.565661 -0.246111 -1.446665 234 6 0 -5.730023 0.794286 -0.559920 235 1 0 -6.088823 0.992873 -1.573931 236 1 0 -5.570730 1.779211 -0.100139 237 6 0 7.108318 0.200776 0.595753 238 1 0 6.810549 -0.111787 1.595555 239 1 0 8.174673 0.011380 0.475567 240 1 0 6.948745 1.276817 0.527010 241 6 0 -6.794801 0.028519 0.200471 242 1 0 -7.740069 0.565238 0.169391 243 1 0 -6.960313 -0.953717 -0.245862 244 1 0 -6.529167 -0.120110 1.253526 ---------------------------------------------------------------------

1.1_AAE-2: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.681081 -1.319611 -2.592083 2 6 0 -9.249323 -0.065695 -3.227757 3 6 0 -8.734600 2.316738 1.940575 4 6 0 -8.153705 3.359536 1.219591 5 6 0 -8.764805 3.864563 -0.072107 6 6 0 -8.270813 3.091571 -1.278637 7 6 0 -8.941231 1.950218 -1.715587 8 6 0 -8.510104 1.186150 -2.797142 9 6 0 -9.117944 -1.747441 -1.339250 10 6 0 -9.112324 -3.293438 0.662634 11 6 0 -8.421089 -2.597796 1.815610 12 6 0 -8.874716 -1.375047 2.304339 13 6 0 -8.264886 -0.711116 3.368157 14 6 0 -8.164571 1.794135 3.099530 15 6 0 -8.790022 0.630029 3.842293 16 6 0 -7.362875 1.618254 -3.464676 17 6 0 -7.121828 3.465273 -1.978128 18 6 0 -6.660464 2.750931 -3.077109 19 6 0 -7.572832 -3.559721 -1.345209 20 6 0 -7.695274 -2.086269 -3.214757 21 6 0 -7.133530 -3.203392 -2.610936 22 6 0 -6.966580 3.895334 1.716876 23 6 0 -6.973337 2.372224 3.540089 24 6 0 -6.367450 3.426917 2.876410 25 6 0 -7.164802 -1.334355 3.961128 26 6 0 -7.298788 -3.155229 2.428900 27 6 0 -6.668647 -2.548711 3.505199 28 1 0 -5.451767 3.869484 3.249502

S36

29 1 0 -9.663793 1.885068 1.575370 30 1 0 -8.537735 4.924177 -0.196230 31 1 0 -9.851929 3.761072 -0.011213 32 1 0 -9.841527 1.643484 -1.187929 33 1 0 -5.784494 3.078599 -3.624771 34 1 0 -6.356373 -3.771743 -3.108220 35 1 0 -9.905942 -1.184005 -0.844493 36 1 0 -9.747754 -0.920760 1.841356 37 1 0 -5.810061 -3.010076 3.978858 38 1 0 -9.872497 0.656245 3.688523 39 1 0 -8.603394 0.737933 4.911767 40 1 0 -10.182130 -3.071006 0.711319 41 1 0 -8.992010 -4.372232 0.769809 42 1 0 -9.209475 -0.158562 -4.314072 43 1 0 -10.299958 0.030554 -2.939936 44 8 0 -7.290237 -1.731520 -4.497845 45 8 0 -7.001465 0.927872 -4.614393 46 8 0 -6.844229 -4.381578 1.958909 47 8 0 -7.017971 -4.667552 -0.714751 48 8 0 -6.587807 -0.746991 5.083712 49 8 0 -6.429577 1.896098 4.725122 50 8 0 -6.490683 4.647937 -1.612162 51 8 0 -6.413372 4.979099 1.048233 52 6 0 -5.877567 0.179342 -4.620209 53 6 0 -6.033682 -1.235359 -4.597416 54 7 0 -5.015753 -2.069004 -4.669646 55 7 0 -4.699718 0.764267 -4.698459 56 6 0 -3.833394 -1.463464 -4.762510 57 6 0 -3.683728 -0.092757 -4.769497 58 6 0 -2.464039 -2.090199 -4.794468 59 6 0 -2.218198 0.230806 -4.826336 60 7 0 -1.587048 -1.004584 -4.824138 61 8 0 -2.156015 -3.252777 -4.780281 62 1 0 -0.573377 -1.145324 -4.791930 63 8 0 -1.697171 1.318438 -4.847105 64 6 0 -5.784709 -4.501921 -0.171756 65 6 0 -5.694314 -4.358796 1.240688 66 6 0 -8.592248 -2.864073 -0.693152 67 7 0 -4.546155 -4.221145 1.871383 68 7 0 -4.723985 -4.504649 -0.955095 69 6 0 -5.277664 1.192498 4.658182 70 6 0 -5.357839 -0.206149 4.906838 71 6 0 -5.280908 4.605239 -1.006212 72 6 0 -5.238601 4.787296 0.405770 73 7 0 -4.293085 -0.978255 4.977839 74 7 0 -4.141161 1.809615 4.407690 75 7 0 -4.190243 4.493405 -1.738282 76 7 0 -4.112626 4.840890 1.089732 77 6 0 -3.571324 -4.386527 -0.299649 78 6 0 -3.022098 4.741850 0.333540 79 6 0 -3.487730 -4.249131 1.067675 80 6 0 -3.076871 1.011115 4.461836 81 6 0 -3.147576 -0.330794 4.768328 82 6 0 -3.063528 4.581307 -1.033663 83 6 0 -1.656258 4.606333 -1.549169

84 6 0 -1.578490 4.844404 0.754630 85 6 0 -2.174218 -4.350630 -0.859407 86 6 0 -2.041470 -4.123350 1.446425 87 6 0 -1.638071 1.370127 4.202660 88 6 0 -1.755672 -0.900152 4.746837 89 7 0 -0.870026 4.882222 -0.449588 90 7 0 -0.940228 0.184880 4.416284 91 7 0 -1.347730 -4.274064 0.253393 92 8 0 -1.121165 4.884078 1.865611 93 8 0 -1.290128 4.425987 -2.691534 94 8 0 -1.192103 2.437502 3.864837 95 8 0 -1.413110 -2.039581 4.927219 96 8 0 -1.843459 -4.357309 -2.020450 97 8 0 -1.585146 -3.906087 2.542277 98 1 0 -0.330161 -4.248864 0.205324 99 1 0 0.073690 0.107673 4.349164 100 1 0 0.145603 4.956187 -0.512133 101 1 0 9.979856 -2.853647 2.432747 102 6 0 8.900301 -2.920908 2.595094 103 6 0 8.387896 -1.567442 3.049057 104 6 0 8.242033 -3.380162 1.305571 105 1 0 8.725598 -3.661611 3.376768 106 6 0 8.998036 -0.383498 2.629564 107 6 0 7.258202 -1.451170 3.859202 108 6 0 8.753759 -3.007758 0.062328 109 6 0 7.079998 -4.153785 1.305882 110 6 0 8.493190 0.874018 2.952016 111 1 0 9.900790 -0.447170 2.026251 112 6 0 6.711155 -0.222631 4.202036 113 8 0 6.687843 -2.614954 4.359258 114 6 0 8.146488 -3.363280 -1.140858 115 1 0 9.657418 -2.403093 0.031085 116 6 0 6.457421 -4.563008 0.135854 117 8 0 6.549160 -4.551527 2.527014 118 6 0 9.164412 2.159856 2.512966 119 6 0 7.326461 0.916692 3.715236 120 1 0 5.824031 -0.161545 4.819885 121 6 0 5.462514 -2.930106 3.875047 122 6 0 8.691623 -2.903485 -2.475828 123 6 0 6.997118 -4.148862 -1.070640 124 1 0 5.564770 -5.176284 0.167604 125 6 0 5.389895 -3.948599 2.888186 126 1 0 10.230437 1.966533 2.363955 127 1 0 9.070204 2.905111 3.304485 128 6 0 8.591241 2.715039 1.225670 129 8 0 6.856340 2.174963 4.054908 130 7 0 4.400315 -2.297312 4.329617 131 6 0 8.136134 -1.561430 -2.907798 132 1 0 8.465860 -3.651715 -3.237067 133 1 0 9.779526 -2.819270 -2.403104 134 8 0 6.423338 -4.565141 -2.265475 135 7 0 4.255923 -4.323657 2.331941 136 6 0 9.061725 2.242543 -0.000396 137 6 0 7.590242 3.689239 1.193929 138 6 0 5.730177 2.662858 3.499040

S37

139 6 0 3.260975 -2.702197 3.773802 140 6 0 8.797441 -0.384030 -2.564848 141 6 0 6.971015 -1.442821 -3.670652 142 6 0 5.214137 -4.049779 -2.585976 143 6 0 3.191636 -3.675911 2.801271 144 6 0 8.570895 2.683913 -1.225186 145 1 0 9.847375 1.490676 0.004311 146 6 0 7.070392 4.163909 -0.004283 147 8 0 7.123250 4.247482 2.385128 148 6 0 5.869235 3.857618 2.734786 149 7 0 4.565324 2.087134 3.712188 150 6 0 1.869380 -2.209389 4.059642 151 6 0 8.358940 0.876226 -2.962719 152 1 0 9.706517 -0.454855 -1.972329 153 6 0 6.502628 -0.209935 -4.110006 154 8 0 6.345873 -2.607270 -4.102697 155 6 0 5.174608 -2.999646 -3.546534 156 7 0 4.129155 -4.567110 -2.044247 157 6 0 1.750316 -3.848693 2.407289 158 6 0 9.096429 2.127311 -2.533507 159 6 0 7.561285 3.645669 -1.192939 160 1 0 6.298410 4.924743 -0.009377 161 7 0 4.835401 4.574379 2.347384 162 6 0 3.532253 2.797284 3.259625 163 7 0 1.053417 -2.969041 3.230020 164 8 0 1.539519 -1.338932 4.825311 165 6 0 7.207549 0.932176 -3.749437 166 1 0 5.617694 -0.143631 -4.732638 167 7 0 4.042307 -2.465446 -3.963542 168 6 0 2.997134 -4.024717 -2.484685 169 8 0 1.293654 -4.576734 1.562870 170 1 0 9.014863 2.887439 -3.311359 171 1 0 10.156199 1.887026 -2.410496 172 8 0 7.085545 4.124555 -2.405877 173 6 0 3.657292 4.033945 2.665478 174 6 0 2.079085 2.414517 3.261011 175 1 0 0.035468 -2.955787 3.255444 176 8 0 6.824115 2.173106 -4.242535 177 6 0 2.956363 -3.006723 -3.411921 178 6 0 1.581758 -4.408900 -2.144529 179 6 0 5.833246 3.755206 -2.764375 180 6 0 2.277898 4.555483 2.356052 181 7 0 1.417144 3.531778 2.782347 182 8 0 1.607684 1.340886 3.553442 183 6 0 5.696371 2.736646 -3.749184 184 6 0 1.514742 -2.679651 -3.689955 185 7 0 0.791495 -3.597788 -2.969536 186 8 0 1.185838 -5.232160 -1.365561 187 7 0 4.801666 4.372374 -2.226329 188 8 0 1.963396 5.591005 1.836498 189 1 0 0.403662 3.596918 2.706285 190 7 0 4.528559 2.362413 -4.228337 191 8 0 1.097626 -1.782228 -4.394516 192 1 0 -0.226021 -3.643803 -2.905108 193 6 0 3.630326 3.979338 -2.718148

194 6 0 3.500602 3.018434 -3.698042 195 6 0 2.255761 4.448952 -2.337434 196 6 0 2.042524 2.850932 -4.010243 197 7 0 1.404161 3.801197 -3.216084 198 8 0 1.929622 5.186949 -1.435172 199 8 0 1.511158 2.049194 -4.736700 200 1 0 0.388296 3.937169 -3.171060 201 8 0 0.675563 -2.007789 -0.446852 202 6 0 0.056863 -1.220055 0.263694 203 6 0 -1.428836 -1.059138 0.156199 204 7 0 0.658134 -0.478391 1.231468 205 6 0 -2.055805 -1.212367 -1.078829 206 6 0 -2.206904 -0.839773 1.292355 207 1 0 1.667484 -0.492506 1.228592 208 1 0 0.242742 0.402212 1.505381 209 6 0 -3.441021 -1.126034 -1.168330 210 1 0 -1.450026 -1.403221 -1.958201 211 6 0 -3.589343 -0.775409 1.200099 212 1 0 -1.716128 -0.764214 2.253001 213 6 0 -4.227323 -0.909791 -0.034030 214 1 0 -3.931529 -1.265881 -2.126866 215 1 0 -4.188344 -0.648040 2.098338 216 8 0 -0.422016 2.042818 -0.222945 217 6 0 0.194621 1.619354 -1.201559 218 6 0 1.666741 1.357407 -1.125562 219 7 0 -0.420249 1.338934 -2.371555 220 6 0 2.312556 0.393789 -1.900069 221 6 0 2.402298 2.088986 -0.193091 222 1 0 0.077239 1.273607 -3.251630 223 1 0 -1.384751 1.623015 -2.448788 224 6 0 3.661873 0.131705 -1.692591 225 1 0 1.765769 -0.170666 -2.646496 226 6 0 3.753918 1.837068 -0.011562 227 1 0 1.887771 2.853368 0.375750 228 6 0 4.394252 0.824272 -0.728440 229 1 0 4.154846 -0.628561 -2.287530 230 1 0 4.333477 2.425147 0.691956 231 6 0 5.806859 0.427797 -0.396109 232 1 0 6.343023 0.144311 -1.305131 233 1 0 6.339728 1.279070 0.039934 234 6 0 -5.728129 -0.822088 -0.117672 235 1 0 -6.169545 -1.503898 0.617468 236 1 0 -6.064288 -1.160246 -1.102480 237 6 0 5.838235 -0.745138 0.589549 238 1 0 5.350582 -1.630056 0.165810 239 1 0 6.869961 -1.009217 0.828168 240 1 0 5.326610 -0.486431 1.523059 241 6 0 -6.262754 0.584208 0.144543 242 1 0 -7.354068 0.583440 0.110187 243 1 0 -5.957718 0.954898 1.128797 244 1 0 -5.899686 1.287891 -0.610969 ---------------------------------------------------------------------

1.1_AAE-3: ωB97XD/6-31G(d,p): ---------------------------------------------------------------------

S38

Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.764193 0.441861 2.622339 2 6 0 9.380093 1.785587 2.279291 3 6 0 8.708202 -0.036359 -3.063912 4 6 0 8.135318 1.229269 -3.187455 5 6 0 8.807359 2.484581 -2.671076 6 6 0 8.348808 2.826147 -1.265376 7 6 0 8.996030 2.243121 -0.176773 8 6 0 8.647739 2.487267 1.148988 9 6 0 9.223510 -0.749367 2.061584 10 6 0 9.115561 -3.267287 1.672399 11 6 0 8.401275 -3.625202 0.380878 12 6 0 8.820160 -3.080017 -0.832394 13 6 0 8.183666 -3.315849 -2.052801 14 6 0 8.043150 -1.197913 -3.458360 15 6 0 8.647744 -2.585344 -3.302722 16 6 0 7.596946 3.381392 1.367007 17 6 0 7.286318 3.693358 -0.988440 18 6 0 6.911278 3.981113 0.318597 19 6 0 7.531319 -1.991372 3.184840 20 6 0 7.676442 0.360031 3.493234 21 6 0 7.051829 -0.841255 3.794560 22 6 0 6.862535 1.316089 -3.753918 23 6 0 6.774144 -1.039553 -4.015190 24 6 0 6.167623 0.196525 -4.187692 25 6 0 7.112926 -4.213910 -2.033760 26 6 0 7.299634 -4.483452 0.336251 27 6 0 6.676178 -4.809168 -0.857775 28 1 0 5.193537 0.288893 -4.652008 29 1 0 9.699803 -0.121867 -2.625557 30 1 0 8.593702 3.318423 -3.341214 31 1 0 9.890280 2.332985 -2.658192 32 1 0 9.815614 1.556098 -0.376134 33 1 0 6.120771 4.697094 0.516493 34 1 0 6.221733 -0.876693 4.489448 35 1 0 10.075663 -0.713695 1.386566 36 1 0 9.672175 -2.403348 -0.823285 37 1 0 5.834803 -5.492343 -0.866882 38 1 0 9.736089 -2.485676 -3.259041 39 1 0 8.407214 -3.184341 -4.182887 40 1 0 10.181975 -3.157157 1.455752 41 1 0 9.007521 -4.087633 2.383793 42 1 0 9.381571 2.423970 3.164353 43 1 0 10.420265 1.630401 1.979327 44 8 0 7.302054 1.525353 4.137943 45 8 0 7.297414 3.755738 2.673370 46 8 0 6.812136 -5.040436 1.518458 47 8 0 6.971907 -3.229044 3.487028 48 8 0 6.437029 -4.532261 -3.216423 49 8 0 6.167408 -2.198269 -4.484012 50 8 0 6.679475 4.398528 -2.021842 51 8 0 6.380276 2.589374 -3.971338 52 6 0 6.118338 3.336267 3.190474

53 6 0 6.104121 2.107048 3.909366 54 7 0 5.006728 1.590927 4.422705 55 7 0 5.051478 4.096706 3.060683 56 6 0 3.931810 2.362558 4.260548 57 6 0 3.959022 3.588064 3.628911 58 6 0 2.516458 2.082652 4.686444 59 6 0 2.586494 4.202756 3.712481 60 7 0 1.830176 3.252345 4.418799 61 8 0 2.050711 1.049682 5.111188 62 1 0 0.815428 3.273512 4.459618 63 8 0 2.198275 5.256500 3.294397 64 6 0 5.746806 -3.497391 2.989021 65 6 0 5.655211 -4.491804 1.973323 66 6 0 8.620433 -1.982427 2.312791 67 7 0 4.503777 -4.872964 1.458309 68 7 0 4.696865 -2.844860 3.443790 69 6 0 5.085527 -2.676241 -3.847890 70 6 0 5.198426 -3.979366 -3.279722 71 6 0 5.416510 4.091318 -2.419851 72 6 0 5.252305 3.080244 -3.406848 73 7 0 4.165991 -4.627268 -2.782872 74 7 0 3.981603 -1.965351 -3.779615 75 7 0 4.407696 4.819032 -1.977570 76 7 0 4.075394 2.735157 -3.886872 77 6 0 3.545360 -3.230936 2.900453 78 6 0 3.067661 3.466628 -3.413151 79 6 0 3.447443 -4.230815 1.959858 80 6 0 2.967561 -2.612533 -3.211658 81 6 0 3.033662 -3.920106 -2.787478 82 6 0 3.228419 4.499929 -2.511884 83 6 0 1.885204 5.176584 -2.335986 84 6 0 1.621768 3.387617 -3.819052 85 6 0 2.175850 -2.654427 3.139625 86 6 0 1.992386 -4.404949 1.614354 87 6 0 1.598472 -2.083363 -2.931448 88 6 0 1.664139 -4.325426 -2.310141 89 7 0 1.022964 4.466111 -3.168449 90 7 0 0.899113 -3.151505 -2.405255 91 7 0 1.327262 -3.438647 2.365357 92 8 0 1.088695 2.588487 -4.543066 93 8 0 1.585341 6.135631 -1.667950 94 8 0 1.192176 -0.954919 -3.110915 95 8 0 1.271545 -5.394203 -1.928227 96 8 0 1.886528 -1.699435 3.815583 97 8 0 1.493334 -5.192934 0.850617 98 1 0 0.308549 -3.420618 2.417760 99 1 0 -0.114851 -3.121390 -2.268498 100 1 0 0.044888 4.734327 -3.295899 101 1 0 -10.130069 -3.680422 0.747580 102 6 0 -9.066817 -3.920696 0.658754 103 6 0 -8.580853 -3.510281 -0.719570 104 6 0 -8.311482 -3.207521 1.768740 105 1 0 -8.956888 -4.998984 0.779993 106 6 0 -9.077444 -2.358549 -1.336379 107 6 0 -7.579287 -4.216499 -1.390059

S39

108 6 0 -8.759967 -1.994243 2.292650 109 6 0 -7.120768 -3.726305 2.284408 110 6 0 -8.567097 -1.862599 -2.534977 111 1 0 -9.883765 -1.815897 -0.848053 112 6 0 -7.041199 -3.765069 -2.589241 113 8 0 -7.091509 -5.393631 -0.822223 114 6 0 -8.061128 -1.298692 3.278605 115 1 0 -9.684123 -1.568665 1.908543 116 6 0 -6.397936 -3.083181 3.281726 117 8 0 -6.709119 -4.965615 1.805968 118 6 0 -9.125154 -0.623975 -3.213635 119 6 0 -7.516998 -2.575098 -3.113789 120 1 0 -6.235088 -4.304738 -3.070378 121 6 0 -5.812750 -5.336876 -0.360792 122 6 0 -8.513423 0.048726 3.800776 123 6 0 -6.883657 -1.871979 3.755568 124 1 0 -5.483895 -3.513880 3.671947 125 6 0 -5.610318 -5.041317 1.018971 126 1 0 -10.189828 -0.554356 -2.972150 127 1 0 -9.044758 -0.750701 -4.294298 128 6 0 -8.474220 0.689992 -2.819271 129 8 0 -6.964989 -2.048527 -4.280603 130 7 0 -4.816398 -5.516961 -1.201953 131 6 0 -7.911025 1.217168 3.040150 132 1 0 -8.262657 0.134668 4.858770 133 1 0 -9.601559 0.113661 3.712764 134 8 0 -6.258367 -1.200922 4.799398 135 7 0 -4.415860 -4.839837 1.533912 136 6 0 -8.916433 1.370633 -1.686247 137 6 0 -7.466073 1.304260 -3.566106 138 6 0 -5.805369 -1.374211 -4.131335 139 6 0 -3.610684 -5.351091 -0.656357 140 6 0 -8.555130 1.686769 1.898363 141 6 0 -6.759335 1.899405 3.441533 142 6 0 -5.051206 -0.633794 4.603670 143 6 0 -3.421200 -4.988790 0.658743 144 6 0 -8.391541 2.592625 -1.280882 145 1 0 -9.715115 0.927918 -1.095492 146 6 0 -6.926574 2.540113 -3.216335 147 8 0 -6.973240 0.640442 -4.699496 148 6 0 -5.793976 0.016597 -4.453003 149 7 0 -4.739623 -2.003700 -3.676925 150 6 0 -2.261318 -5.485772 -1.315471 151 6 0 -8.126939 2.800434 1.186430 152 1 0 -9.458698 1.178578 1.569657 153 6 0 -6.292734 3.024846 2.762853 154 8 0 -6.133553 1.505736 4.630223 155 6 0 -4.983860 0.795003 4.560667 156 7 0 -3.987062 -1.404067 4.502753 157 6 0 -1.949925 -4.772606 0.887200 158 6 0 -8.891434 3.271518 -0.028177 159 6 0 -7.378682 3.158296 -2.057301 160 1 0 -6.147225 2.993520 -3.817600 161 7 0 -4.690029 0.735876 -4.426821 162 6 0 -3.649705 -1.246076 -3.612285

163 7 0 -1.349409 -5.120423 -0.311755 164 8 0 -1.996056 -5.831289 -2.433316 165 6 0 -6.985481 3.464095 1.638590 166 1 0 -5.421412 3.561502 3.121446 167 7 0 -3.835361 1.438140 4.486580 168 6 0 -2.841987 -0.732722 4.404695 169 8 0 -1.413818 -4.350064 1.884835 170 1 0 -8.794527 4.352591 -0.130475 171 1 0 -9.951412 3.038714 0.105679 172 8 0 -6.930756 4.416231 -1.693841 173 6 0 -3.615390 0.069474 -4.016576 174 6 0 -2.303809 -1.601925 -3.053346 175 1 0 -0.339925 -5.208401 -0.421991 176 8 0 -6.677656 4.674716 1.033670 177 6 0 -2.768196 0.641722 4.422326 178 6 0 -1.449083 -1.289009 4.278683 179 6 0 -5.704601 4.676556 -1.167777 180 6 0 -2.252243 0.620828 -3.720843 181 7 0 -1.545404 -0.454573 -3.184181 182 8 0 -1.946279 -2.651765 -2.561527 183 6 0 -5.594994 4.876889 0.242254 184 6 0 -1.322257 1.039038 4.305580 185 7 0 -0.624703 -0.156580 4.238046 186 8 0 -1.099969 -2.437168 4.217212 187 7 0 -4.695973 4.893763 -1.989507 188 8 0 -1.854989 1.752864 -3.831349 189 1 0 -0.533589 -0.443770 -3.010887 190 7 0 -4.520699 5.402781 0.796310 191 8 0 -0.865026 2.157098 4.238864 192 1 0 0.391701 -0.227609 4.282302 193 6 0 -3.597032 5.369243 -1.401666 194 6 0 -3.530797 5.660782 -0.053940 195 6 0 -2.251298 5.669894 -2.016487 196 6 0 -2.196018 6.301981 0.237814 197 7 0 -1.516002 6.237382 -0.993095 198 8 0 -1.864539 5.440475 -3.142310 199 8 0 -1.799528 6.812152 1.246020 200 1 0 -0.525196 6.454398 -1.091972 201 1 0 -4.668015 0.238512 2.176384 202 6 0 -4.441631 0.742536 1.245332 203 6 0 -3.423719 1.674805 1.175934 204 6 0 -5.181844 0.414293 0.114788 205 6 0 -3.088100 2.239896 -0.051835 206 1 0 -2.859807 1.982283 2.048909 207 6 0 -4.883755 1.039986 -1.089171 208 6 0 -3.832746 1.938503 -1.189418 209 6 0 -1.872840 3.094014 -0.057816 210 1 0 -5.480286 0.797652 -1.957243 211 1 0 -3.616258 2.416832 -2.139912 212 8 0 -1.557969 3.720009 0.959922 213 8 0 1.517709 3.288002 -0.433385 214 6 0 1.569680 2.458156 0.479344 215 6 0 2.496768 1.302032 0.364243 216 6 0 3.022982 0.639108 1.469871 217 6 0 2.925572 0.955890 -0.916284

S40

218 1 0 0.102403 3.276380 1.601170 219 6 0 4.043028 -0.286478 1.303777 220 1 0 2.680269 0.855644 2.474395 221 6 0 3.919241 0.010293 -1.081483 222 1 0 2.484948 1.447303 -1.774326 223 6 0 4.519231 -0.587762 0.029059 224 1 0 4.509940 -0.723474 2.180685 225 1 0 4.277812 -0.216328 -2.080472 226 7 0 -1.138233 3.120701 -1.179481 227 1 0 -0.203277 3.515974 -1.087928 228 1 0 -1.347021 2.561501 -1.995866 229 6 0 -6.157199 -0.716247 0.153547 230 1 0 -6.678970 -0.742824 1.112514 231 1 0 -6.917131 -0.599566 -0.624390 232 6 0 5.802720 -1.340348 -0.148970 233 1 0 5.994663 -1.996036 0.703821 234 1 0 5.775248 -1.967377 -1.046209 235 6 0 6.907715 -0.293068 -0.265839 236 1 0 6.920242 0.333286 0.628421 237 1 0 7.893351 -0.740882 -0.388198 238 1 0 6.715257 0.357328 -1.120745 239 6 0 -5.385602 -2.016562 -0.049902 240 1 0 -4.648888 -2.157926 0.746786 241 1 0 -6.076012 -2.851051 -0.034890 242 1 0 -4.864053 -2.030370 -1.011307 243 7 0 0.842126 2.572061 1.603777 244 1 0 0.722486 1.786672 2.222171 ---------------------------------------------------------------------

1.1_CCE-1: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.302145 -3.431884 0.514820 2 6 0 8.969077 -3.289497 1.874375 3 6 0 9.142915 2.303512 0.600579 4 6 0 8.662335 2.471334 1.904049 5 6 0 9.234888 1.653820 3.047153 6 6 0 8.569776 0.294743 3.190204 7 6 0 9.078897 -0.847501 2.573519 8 6 0 8.461273 -2.097040 2.662526 9 6 0 8.808003 -2.779970 -0.610440 10 6 0 8.760646 -2.124981 -3.066273 11 6 0 8.175125 -0.734583 -3.198550 12 6 0 8.794127 0.345180 -2.577269 13 6 0 8.332433 1.657149 -2.668203 14 6 0 8.577260 2.942200 -0.499291 15 6 0 9.071090 2.752433 -1.922484 16 6 0 7.329444 -2.190700 3.473322 17 6 0 7.393482 0.142470 3.926357 18 6 0 6.781810 -1.086638 4.109594 19 6 0 7.085542 -3.681455 -1.988960 20 6 0 7.159988 -4.214156 0.328773 21 6 0 6.553127 -4.368766 -0.909794

22 6 0 7.610271 3.371471 2.085340 23 6 0 7.492620 3.782403 -0.252525 24 6 0 7.015351 4.034622 1.019593 25 6 0 7.194649 1.874373 -3.452003 26 6 0 7.019961 -0.467267 -3.937949 27 6 0 6.531196 0.825033 -4.081645 28 1 0 6.195487 4.723818 1.181392 29 1 0 9.975919 1.622686 0.440155 30 1 0 9.125890 2.206869 3.981596 31 1 0 10.303814 1.501881 2.872483 32 1 0 9.983529 -0.756880 1.976003 33 1 0 5.892016 -1.181025 4.719506 34 1 0 5.671962 -4.988656 -1.022742 35 1 0 9.700450 -2.167912 -0.499566 36 1 0 9.691396 0.157125 -1.992289 37 1 0 5.661487 1.019477 -4.699523 38 1 0 10.133790 2.495714 -1.894115 39 1 0 8.972349 3.694623 -2.463868 40 1 0 9.845449 -2.034003 -2.962633 41 1 0 8.559417 -2.693691 -3.975154 42 1 0 8.809421 -4.203412 2.448550 43 1 0 10.046068 -3.176728 1.720444 44 8 0 6.632173 -4.883686 1.426615 45 8 0 6.763265 -3.445100 3.670340 46 8 0 6.422923 -1.512848 -4.636392 47 8 0 6.527296 -3.823607 -3.253062 48 8 0 6.765772 3.174661 -3.709838 49 8 0 6.958454 4.427248 -1.352306 50 8 0 6.883715 1.268090 4.554280 51 8 0 7.137685 3.638336 3.371165 52 6 0 5.538303 -3.643975 3.128274 53 6 0 5.471709 -4.386093 1.918415 54 7 0 4.341687 -4.603854 1.278065 55 7 0 4.471045 -3.156716 3.727873 56 6 0 3.273560 -4.095173 1.888819 57 6 0 3.333325 -3.409306 3.083401 58 6 0 1.839883 -4.143289 1.433549 59 6 0 1.934761 -3.017023 3.477052 60 7 0 1.136095 -3.470087 2.424069 61 8 0 1.402476 -4.633970 0.423618 62 1 0 0.116685 -3.405974 2.479028 63 8 0 1.559349 -2.441005 4.464296 64 6 0 5.312115 -3.263271 -3.461278 65 6 0 5.257529 -2.036932 -4.182443 66 6 0 8.216293 -2.874478 -1.869436 67 7 0 4.118220 -1.432300 -4.462576 68 7 0 4.234812 -3.888034 -3.029005 69 6 0 5.719021 4.129214 -1.790076 70 6 0 5.624163 3.590845 -3.104539 71 6 0 5.753486 1.843083 4.090228 72 6 0 5.881593 3.169355 3.590536 73 7 0 4.486847 3.543466 -3.766353 74 7 0 4.663604 4.423912 -1.061256 75 7 0 4.597011 1.216764 4.150153 76 7 0 4.843871 3.926705 3.304427

S41

77 6 0 3.096466 -3.269417 -3.328563 78 6 0 3.671746 3.306394 3.446470 79 6 0 3.040826 -2.077872 -4.018901 80 6 0 3.515471 4.303562 -1.724392 81 6 0 3.435561 3.955920 -3.056159 82 6 0 3.560919 1.980254 3.800227 83 6 0 2.117621 1.576640 3.688765 84 6 0 2.285300 3.851435 3.216643 85 6 0 1.688448 -3.712580 -3.030967 86 6 0 1.595050 -1.676990 -4.149549 87 6 0 2.128868 4.579186 -1.224637 88 6 0 2.015141 4.163350 -3.514549 89 7 0 1.442591 2.739132 3.385121 90 7 0 1.335364 4.567340 -2.352152 91 7 0 0.884180 -2.717519 -3.592350 92 8 0 1.938431 4.970629 2.961013 93 8 0 1.668120 0.454832 3.776856 94 8 0 1.767183 4.737010 -0.077847 95 8 0 1.544117 4.053749 -4.611968 96 8 0 1.312610 -4.701058 -2.460463 97 8 0 1.160609 -0.651428 -4.627298 98 1 0 -0.131894 -2.779232 -3.535292 99 1 0 0.326736 4.736013 -2.305436 100 1 0 0.430587 2.809819 3.256535 101 1 0 -10.301654 0.646145 -2.930600 102 6 0 -9.241854 0.643883 -3.200857 103 6 0 -8.554900 1.783038 -2.471942 104 6 0 -8.652894 -0.710313 -2.859935 105 1 0 -9.173641 0.809024 -4.277088 106 6 0 -8.992950 2.205808 -1.220215 107 6 0 -7.448709 2.443185 -3.010307 108 6 0 -9.121845 -1.452802 -1.775464 109 6 0 -7.612269 -1.263622 -3.606394 110 6 0 -8.382396 3.236298 -0.504129 111 1 0 -9.851295 1.707342 -0.775407 112 6 0 -6.828125 3.497717 -2.360706 113 8 0 -6.995119 2.037639 -4.260011 114 6 0 -8.575749 -2.679419 -1.399151 115 1 0 -9.953690 -1.055950 -1.197624 116 6 0 -7.022800 -2.472551 -3.267415 117 8 0 -7.184925 -0.592785 -4.751530 118 6 0 -8.895556 3.600414 0.874974 119 6 0 -7.299039 3.877334 -1.110472 120 1 0 -5.978201 4.000733 -2.806235 121 6 0 -5.846163 1.325887 -4.313344 122 6 0 -9.135413 -3.466498 -0.226637 123 6 0 -7.500091 -3.150310 -2.155577 124 1 0 -6.211546 -2.882224 -3.857417 125 6 0 -5.947510 -0.050667 -4.660779 126 1 0 -9.978009 3.444985 0.894324 127 1 0 -8.710663 4.658879 1.065013 128 6 0 -8.269249 2.776798 1.984985 129 8 0 -6.687482 4.951783 -0.467671 130 7 0 -4.691149 1.912785 -4.072040 131 6 0 -8.482854 -3.113389 1.094549

132 1 0 -9.010664 -4.533162 -0.419746 133 1 0 -10.207979 -3.264761 -0.154710 134 8 0 -6.947609 -4.378756 -1.822527 135 7 0 -4.894019 -0.814716 -4.867122 136 6 0 -8.838354 1.595922 2.457309 137 6 0 -7.078608 3.187936 2.583636 138 6 0 -5.457015 4.709134 0.052598 139 6 0 -3.640170 1.115292 -4.247238 140 6 0 -8.980304 -2.082693 1.894080 141 6 0 -7.332911 -3.768353 1.537833 142 6 0 -5.727419 -4.386750 -1.232372 143 6 0 -3.734516 -0.193213 -4.669911 144 6 0 -8.269147 0.832624 3.480411 145 1 0 -9.759395 1.241883 1.999541 146 6 0 -6.498422 2.501000 3.635122 147 8 0 -6.522850 4.377362 2.136630 148 6 0 -5.379213 4.329343 1.421531 149 7 0 -4.387747 4.856645 -0.704392 150 6 0 -2.195850 1.423443 -3.992097 151 6 0 -8.352417 -1.662929 3.065431 152 1 0 -9.883835 -1.568403 1.573959 153 6 0 -6.679852 -3.402763 2.705001 154 8 0 -6.858740 -4.849947 0.803155 155 6 0 -5.678433 -4.678957 0.158098 156 7 0 -4.645256 -4.178691 -1.955463 157 6 0 -2.348387 -0.770001 -4.745624 158 6 0 -8.878509 -0.497396 3.886930 159 6 0 -7.106166 1.331024 4.071767 160 1 0 -5.594499 2.866566 4.107027 161 7 0 -4.246273 3.996574 2.007621 162 6 0 -3.243976 4.581495 -0.078711 163 7 0 -1.515033 0.269011 -4.317563 164 8 0 -1.724883 2.459330 -3.568039 165 6 0 -7.190061 -2.341721 3.434754 166 1 0 -5.784478 -3.920209 3.027035 167 7 0 -4.546162 -4.813468 0.819564 168 6 0 -3.510482 -4.309810 -1.270271 169 8 0 -1.993833 -1.870221 -5.074043 170 1 0 -8.679980 -0.680498 4.944158 171 1 0 -9.962991 -0.439527 3.756559 172 8 0 -6.549846 0.659401 5.156492 173 6 0 -3.180912 4.128140 1.221541 174 6 0 -1.833260 4.723660 -0.585295 175 1 0 -0.496569 0.144496 -4.309795 176 8 0 -6.567276 -1.949841 4.611024 177 6 0 -3.460906 -4.632605 0.069101 178 6 0 -2.101133 -4.142388 -1.772969 179 6 0 -5.358904 0.060572 4.896555 180 6 0 -1.737940 3.887367 1.571610 181 7 0 -1.030617 4.379615 0.492781 182 8 0 -1.455700 5.080426 -1.676741 183 6 0 -5.381532 -1.307861 4.515516 184 6 0 -2.013321 -4.725730 0.479321 185 7 0 -1.300020 -4.417636 -0.682715 186 8 0 -1.751823 -3.801982 -2.880297

S42

187 7 0 -4.245384 0.758531 4.989498 188 8 0 -1.295528 3.369134 2.570478 189 1 0 -0.009354 4.362952 0.417189 190 7 0 -4.305185 -1.953318 4.116671 191 8 0 -1.548326 -5.003044 1.552832 192 1 0 -0.279676 -4.420893 -0.704098 193 6 0 -3.156116 0.076008 4.638872 194 6 0 -3.195317 -1.221586 4.174620 195 6 0 -1.720798 0.535111 4.632666 196 6 0 -1.805770 -1.629078 3.775685 197 7 0 -1.011457 -0.550884 4.115455 198 8 0 -1.256382 1.586946 4.986188 199 8 0 -1.474429 -2.664877 3.249446 200 1 0 -0.004257 -0.498351 3.965081 201 1 0 -4.422183 -0.949624 -2.107681 202 6 0 -3.826880 -0.588459 -1.273073 203 6 0 -2.507350 -0.995163 -1.138521 204 6 0 -4.408557 0.259764 -0.331201 205 6 0 -1.766918 -0.593541 -0.030516 206 1 0 -2.041821 -1.629145 -1.883420 207 6 0 -3.646345 0.683377 0.762290 208 6 0 -2.335502 0.260752 0.916701 209 6 0 -0.380831 -1.093745 0.103565 210 1 0 -4.090631 1.343556 1.503932 211 1 0 -1.738318 0.610749 1.750266 212 8 0 0.234984 -1.675931 -0.765953 213 8 0 0.138409 -0.852668 1.314552 214 1 0 1.055842 -1.160009 1.298907 215 8 0 -0.093913 2.009760 -0.705294 216 6 0 0.785167 1.638835 -1.460594 217 6 0 2.060142 1.035522 -1.002598 218 6 0 3.009065 0.562476 -1.910526 219 6 0 2.270560 0.890973 0.367165 220 6 0 4.136562 -0.082689 -1.432710 221 1 0 2.850869 0.692270 -2.976303 222 6 0 3.388467 0.209301 0.832752 223 1 0 1.520841 1.280392 1.045971 224 6 0 4.331398 -0.288109 -0.066320 225 1 0 4.893107 -0.432488 -2.125878 226 1 0 3.536549 0.054568 1.897940 227 8 0 0.703221 1.733306 -2.782387 228 1 0 -0.154537 2.161900 -3.027904 229 6 0 -5.854581 0.642031 -0.448022 230 1 0 -5.987104 1.701444 -0.208832 231 1 0 -6.190781 0.504013 -1.479724 232 6 0 5.611011 -0.922320 0.397942 233 1 0 5.828931 -1.811624 -0.202644 234 1 0 5.524151 -1.241541 1.441881 235 6 0 6.743966 0.090965 0.248305 236 1 0 7.713862 -0.357505 0.462290 237 1 0 6.771729 0.484670 -0.770098 238 1 0 6.595204 0.935801 0.926818 239 6 0 -6.714731 -0.205269 0.480281 240 1 0 -7.773873 0.027471 0.353165 241 1 0 -6.571782 -1.268890 0.272135

242 1 0 -6.450900 -0.026678 1.526370 ---------------------------------------------------------------------

1.1_CCE-2: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.187822 2.246107 2.536935 2 6 0 8.829583 3.310413 1.666510 3 6 0 9.192711 -0.992423 -2.101087 4 6 0 8.709044 -0.022892 -2.981017 5 6 0 9.284864 1.382365 -2.994174 6 6 0 8.589956 2.323225 -2.023770 7 6 0 9.013007 2.458611 -0.703411 8 6 0 8.362308 3.270160 0.227149 9 6 0 8.765573 0.992437 2.715321 10 6 0 8.851990 -1.355711 3.643332 11 6 0 8.341266 -2.301234 2.573335 12 6 0 8.955425 -2.399328 1.327431 13 6 0 8.494117 -3.248441 0.320997 14 6 0 8.643653 -2.269814 -2.002185 15 6 0 9.184682 -3.295128 -1.026178 16 6 0 7.261290 4.004817 -0.219413 17 6 0 7.478198 3.075659 -2.404022 18 6 0 6.818501 3.928392 -1.532025 19 6 0 7.056499 0.349562 4.248931 20 6 0 6.995958 2.495731 3.217872 21 6 0 6.433393 1.580981 4.093658 22 6 0 7.658731 -0.400755 -3.818719 23 6 0 7.564156 -2.568133 -2.835629 24 6 0 7.077082 -1.660093 -3.761857 25 6 0 7.380998 -4.039403 0.611262 26 6 0 7.217929 -3.099014 2.790500 27 6 0 6.737063 -3.983964 1.839323 28 1 0 6.259895 -1.925097 -4.421752 29 1 0 10.026751 -0.734131 -1.452292 30 1 0 9.218093 1.793105 -4.002806 31 1 0 10.344312 1.327300 -2.727717 32 1 0 9.877816 1.886954 -0.373512 33 1 0 5.967524 4.511482 -1.862808 34 1 0 5.526950 1.817673 4.637999 35 1 0 9.689478 0.764212 2.188595 36 1 0 9.834065 -1.789652 1.129143 37 1 0 5.868894 -4.600252 2.037947 38 1 0 10.252289 -3.109467 -0.878692 39 1 0 9.077001 -4.292623 -1.455061 40 1 0 9.934501 -1.249581 3.529282 41 1 0 8.661093 -1.782815 4.628666 42 1 0 8.618861 4.293022 2.091566 43 1 0 9.913476 3.165691 1.686961 44 8 0 6.426047 3.747876 3.059118 45 8 0 6.629676 4.890680 0.649094 46 8 0 6.597434 -3.004489 4.028758 47 8 0 6.520830 -0.568448 5.150015

S43

48 8 0 6.937015 -4.947834 -0.343558 49 8 0 7.031662 -3.848528 -2.779314 50 8 0 7.046329 2.971757 -3.721809 51 8 0 7.196336 0.513453 -4.762598 52 6 0 5.389790 4.556902 1.091125 53 6 0 5.292187 3.872161 2.334224 54 7 0 4.146154 3.448904 2.828511 55 7 0 4.328563 4.926300 0.400494 56 6 0 3.088184 3.807200 2.104823 57 6 0 3.171397 4.561232 0.952899 58 6 0 1.634892 3.579800 2.423964 59 6 0 1.766450 4.919316 0.536025 60 7 0 0.955515 4.385437 1.527376 61 8 0 1.163299 2.854418 3.266053 62 1 0 -0.063107 4.458097 1.477239 63 8 0 1.400623 5.554985 -0.424885 64 6 0 5.349040 -1.125619 4.750754 65 6 0 5.403273 -2.372342 4.070211 66 6 0 8.215562 0.015204 3.546776 67 7 0 4.348288 -2.918729 3.501490 68 7 0 4.219210 -0.486238 4.975954 69 6 0 5.809673 -4.023517 -2.221861 70 6 0 5.758413 -4.652259 -0.947642 71 6 0 5.887812 2.300197 -3.907236 72 6 0 5.964353 1.012071 -4.503616 73 7 0 4.626442 -4.968227 -0.351043 74 7 0 4.725786 -3.662034 -2.879557 75 7 0 4.749546 2.844342 -3.531366 76 7 0 4.898912 0.288541 -4.783000 77 6 0 3.151507 -1.087883 4.456434 78 6 0 3.754968 0.863175 -4.420335 79 6 0 3.224486 -2.237287 3.700258 80 6 0 3.590774 -3.976316 -2.256645 81 6 0 3.540041 -4.623477 -1.040019 82 6 0 3.689110 2.087881 -3.794578 83 6 0 2.260143 2.378984 -3.467868 84 6 0 2.355261 0.333032 -4.555651 85 6 0 1.721057 -0.625188 4.467010 86 6 0 1.863636 -2.522633 3.137618 87 6 0 2.183074 -3.676766 -2.696993 88 6 0 2.091019 -4.826302 -0.672617 89 7 0 1.551881 1.289747 -3.927136 90 7 0 1.380834 -4.211372 -1.707671 91 7 0 1.041441 -1.562581 3.691515 92 8 0 1.970236 -0.676680 -5.082623 93 8 0 1.825948 3.369464 -2.914812 94 8 0 1.832591 -3.064689 -3.677866 95 8 0 1.618375 -5.393662 0.275625 96 8 0 1.241800 0.347052 4.993211 97 8 0 1.568730 -3.381364 2.339132 98 1 0 0.034160 -1.476493 3.538824 99 1 0 0.360303 -4.166915 -1.701124 100 1 0 0.530623 1.182514 -3.929907 101 1 0 -9.964369 -3.743568 0.785417 102 6 0 -8.884938 -3.881220 0.896256

103 6 0 -8.227046 -3.622389 -0.450856 104 6 0 -8.384516 -2.951149 1.985766 105 1 0 -8.709997 -4.917419 1.188794 106 6 0 -8.741724 -2.689897 -1.352126 107 6 0 -7.059862 -4.288374 -0.828997 108 6 0 -8.978476 -1.702302 2.184566 109 6 0 -7.283116 -3.266842 2.783701 110 6 0 -8.138401 -2.419109 -2.580803 111 1 0 -9.646252 -2.148286 -1.084137 112 6 0 -6.449145 -4.090707 -2.057891 113 8 0 -6.508962 -5.191974 0.070956 114 6 0 -8.486843 -0.766869 3.091980 115 1 0 -9.858763 -1.447220 1.598759 116 6 0 -6.748488 -2.364501 3.693831 117 8 0 -6.696794 -4.523684 2.657143 118 6 0 -8.676820 -1.369815 -3.528944 119 6 0 -6.999932 -3.150438 -2.914063 120 1 0 -5.553051 -4.635248 -2.329012 121 6 0 -5.375437 -4.797720 0.698129 122 6 0 -9.156634 0.577428 3.309885 123 6 0 -7.341185 -1.118904 3.807402 124 1 0 -5.876112 -2.623259 4.281428 125 6 0 -5.463922 -4.515738 2.088000 126 1 0 -9.763135 -1.313598 -3.415766 127 1 0 -8.465010 -1.666980 -4.556998 128 6 0 -8.105037 0.011529 -3.278087 129 8 0 -6.446911 -2.941514 -4.171853 130 7 0 -4.249221 -4.695979 0.022952 131 6 0 -8.583539 1.671582 2.433405 132 1 0 -9.060424 0.860628 4.359113 133 1 0 -10.223046 0.473403 3.090804 134 8 0 -6.856101 -0.190852 4.717547 135 7 0 -4.410403 -4.230475 2.825900 136 6 0 -8.739218 0.874413 -2.391157 137 6 0 -6.967443 0.497391 -3.928564 138 6 0 -5.232929 -2.342641 -4.210228 139 6 0 -3.201061 -4.368646 0.775068 140 6 0 -9.069009 1.856989 1.137051 141 6 0 -7.549626 2.509010 2.857310 142 6 0 -5.726015 0.494906 4.446626 143 6 0 -3.270338 -4.179722 2.138998 144 6 0 -8.313444 2.178699 -2.148360 145 1 0 -9.625939 0.518632 -1.871662 146 6 0 -6.524953 1.803792 -3.751292 147 8 0 -6.334914 -0.327534 -4.853703 148 6 0 -5.178749 -0.953972 -4.519406 149 7 0 -4.155739 -3.072718 -3.997183 150 6 0 -1.780131 -4.150923 0.333054 151 6 0 -8.542550 2.806210 0.268920 152 1 0 -9.891323 1.232028 0.796564 153 6 0 -6.977612 3.459627 2.018784 154 8 0 -7.101572 2.422641 4.176781 155 6 0 -5.853490 1.907363 4.306851 156 7 0 -4.565124 -0.121728 4.364464 157 6 0 -1.880138 -3.899428 2.647013

S44

158 6 0 -9.064791 3.017046 -1.137066 159 6 0 -7.199491 2.633379 -2.859783 160 1 0 -5.666469 2.172327 -4.301744 161 7 0 -4.040234 -0.288013 -4.564606 162 6 0 -3.016836 -2.391601 -4.078340 163 7 0 -1.084490 -3.893061 1.496622 164 8 0 -1.352913 -4.169781 -0.798060 165 6 0 -7.476150 3.575215 0.732039 166 1 0 -6.173343 4.097641 2.365879 167 7 0 -4.814766 2.715320 4.264259 168 6 0 -3.528601 0.709692 4.260561 169 8 0 -1.499992 -3.725251 3.773852 170 1 0 -8.986130 4.072950 -1.398747 171 1 0 -10.122488 2.741389 -1.169457 172 8 0 -6.826062 3.971825 -2.767877 173 6 0 -2.964383 -1.038490 -4.332342 174 6 0 -1.605535 -2.909671 -3.965810 175 1 0 -0.070039 -3.772400 1.565038 176 8 0 -7.016767 4.546689 -0.136134 177 6 0 -3.641789 2.082619 4.278703 178 6 0 -2.088978 0.355573 4.029988 179 6 0 -5.699209 4.307183 -2.086003 180 6 0 -1.521336 -0.617818 -4.340963 181 7 0 -0.805686 -1.783763 -4.187319 182 8 0 -1.225938 -4.030023 -3.757647 183 6 0 -5.781915 4.490576 -0.675967 184 6 0 -2.261064 2.676156 4.168530 185 7 0 -1.417719 1.561688 4.024536 186 8 0 -1.642614 -0.752141 3.834343 187 7 0 -4.589794 4.536110 -2.758911 188 8 0 -1.096961 0.512316 -4.454922 189 1 0 0.211912 -1.839048 -4.154664 190 7 0 -4.728037 4.715659 0.079382 191 8 0 -1.926983 3.827841 4.184484 192 1 0 -0.404915 1.657186 3.963917 193 6 0 -3.548638 4.858381 -1.991179 194 6 0 -3.604554 4.875667 -0.613312 195 6 0 -2.154170 5.249197 -2.411288 196 6 0 -2.223653 5.120758 -0.082578 197 7 0 -1.458418 5.395406 -1.195895 198 8 0 -1.710352 5.432425 -3.509699 199 8 0 -1.839857 5.043090 1.065448 200 1 0 -0.451198 5.556873 -1.126596 201 1 0 -4.136645 1.339371 1.908321 202 6 0 -3.805872 1.363881 0.877879 203 6 0 -2.548442 1.852519 0.552020 204 6 0 -4.662620 0.880496 -0.110440 205 6 0 -2.155166 1.904362 -0.785576 206 1 0 -1.858277 2.195479 1.314740 207 6 0 -4.257284 0.954088 -1.442074 208 6 0 -3.025465 1.483539 -1.791017 209 6 0 -0.791906 2.390595 -1.110487 210 1 0 -4.918631 0.576172 -2.210164 211 1 0 -2.720154 1.546725 -2.830392 212 8 0 0.108487 2.453335 -0.293450

213 8 0 -0.670048 2.765543 -2.375254 214 1 0 0.240123 3.130923 -2.521578 215 8 0 -0.484434 -0.734628 -1.418291 216 6 0 0.004359 -0.583766 -0.317752 217 6 0 1.451197 -0.419752 -0.049900 218 8 0 -0.731206 -0.583221 0.805649 219 6 0 1.915368 0.169710 1.124039 220 6 0 2.360771 -0.876576 -1.002798 221 1 0 -1.662263 -0.574321 0.539812 222 6 0 3.281049 0.223826 1.374284 223 1 0 1.207916 0.588580 1.829426 224 6 0 3.720746 -0.847361 -0.732682 225 1 0 1.983353 -1.270238 -1.940161 226 6 0 4.197694 -0.331996 0.478191 227 1 0 3.641503 0.692505 2.287035 228 1 0 4.419388 -1.243975 -1.465206 229 6 0 5.664541 -0.401206 0.817674 230 1 0 5.837089 0.083092 1.784136 231 1 0 5.941582 -1.455079 0.945361 232 6 0 -5.927567 0.158623 0.252116 233 1 0 -6.690065 0.311411 -0.519157 234 1 0 -6.337519 0.549275 1.189267 235 6 0 6.569479 0.229030 -0.233344 236 1 0 7.615321 0.149294 0.070018 237 1 0 6.471410 -0.267752 -1.203182 238 1 0 6.332853 1.288339 -0.369735 239 6 0 -5.635462 -1.336291 0.397062 240 1 0 -6.550827 -1.879267 0.622027 241 1 0 -5.216201 -1.745235 -0.528397 242 1 0 -4.918508 -1.514342 1.207114 ---------------------------------------------------------------------

1.1_CCE-3: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.221271 -0.071907 3.562432 2 6 0 -8.858788 -1.444611 3.621600 3 6 0 -9.190524 -0.933924 -2.115031 4 6 0 -8.644546 -2.215060 -2.051911 5 6 0 -9.184486 -3.262251 -1.098967 6 6 0 -8.493937 -3.245735 0.249046 7 6 0 -8.960476 -2.427702 1.278596 8 6 0 -8.346575 -2.360698 2.526773 9 6 0 -8.770395 0.926593 2.755528 10 6 0 -8.825476 3.270582 1.761357 11 6 0 -8.354487 3.268232 0.322478 12 6 0 -9.004067 2.479607 -0.628449 13 6 0 -8.582219 2.378444 -1.952169 14 6 0 -8.706742 0.057841 -2.969542 15 6 0 -9.279757 1.463881 -2.945167 16 6 0 -7.220457 -3.160059 2.722730 17 6 0 -7.375374 -4.037034 0.516914 18 6 0 -6.733545 -4.014815 1.747037

S45

19 6 0 -6.996171 2.412070 3.291245 20 6 0 -7.062502 0.243959 4.273847 21 6 0 -6.436912 1.477370 4.147286 22 6 0 -7.569358 -2.494239 -2.897594 23 6 0 -7.658000 -0.299131 -3.818066 24 6 0 -7.081120 -1.561602 -3.798718 25 6 0 -7.471826 3.141690 -2.314426 26 6 0 -7.254884 4.015657 -0.106430 27 6 0 -6.813092 3.972547 -1.421076 28 1 0 -6.266496 -1.810928 -4.467817 29 1 0 -10.021722 -0.690890 -1.456779 30 1 0 -9.075771 -4.249939 -1.549792 31 1 0 -10.252291 -3.080991 -0.947404 32 1 0 -9.842741 -1.818025 1.097202 33 1 0 -5.862637 -4.632211 1.929103 34 1 0 -5.529837 1.699386 4.696494 35 1 0 -9.695094 0.712982 2.224110 36 1 0 -9.867963 1.898541 -0.312930 37 1 0 -5.964063 4.566639 -1.737141 38 1 0 -10.338985 1.403962 -2.678968 39 1 0 -9.213425 1.900207 -3.943066 40 1 0 -9.909787 3.128014 1.774163 41 1 0 -8.614257 4.241323 2.212778 42 1 0 -8.669486 -1.898575 4.595185 43 1 0 -9.941088 -1.334838 3.508893 44 8 0 -6.528000 -0.694946 5.153874 45 8 0 -6.603770 -3.098426 3.964914 46 8 0 -6.620543 4.881004 0.781506 47 8 0 -6.420507 3.664233 3.155194 48 8 0 -7.041071 3.074215 -3.634916 49 8 0 -7.192620 0.641433 -4.734099 50 8 0 -6.927359 -4.914897 -0.463615 51 8 0 -7.038952 -3.776714 -2.880197 52 6 0 -5.409110 -2.468827 4.027206 53 6 0 -5.355195 -1.241860 4.742282 54 7 0 -4.225225 -0.609614 4.987373 55 7 0 -4.353318 -3.000580 3.446384 56 6 0 -3.156525 -1.197035 4.453101 57 6 0 -3.229568 -2.325738 3.665957 58 6 0 -1.724104 -0.738340 4.480840 59 6 0 -1.868845 -2.598894 3.098469 60 7 0 -1.046866 -1.651302 3.673745 61 8 0 -1.240092 0.210237 5.043841 62 1 0 -0.038255 -1.567632 3.526497 63 8 0 -1.574157 -3.440120 2.281751 64 6 0 -5.288726 3.796215 2.429608 65 6 0 -5.382178 4.527848 1.213056 66 6 0 -8.189162 2.182456 2.605764 67 7 0 -4.318495 4.915931 0.536438 68 7 0 -4.147107 3.335248 2.899649 69 6 0 -5.960649 1.131576 -4.460644 70 6 0 -5.882583 2.408329 -3.839960 71 6 0 -5.752510 -4.601851 -1.066012 72 6 0 -5.812547 -3.962896 -2.334432 73 7 0 -4.742813 2.947841 -3.461273

74 7 0 -4.895967 0.411683 -4.751900 75 7 0 -4.615986 -4.916929 -0.477209 76 7 0 -4.733313 -3.600195 -2.999316 77 6 0 -3.087464 3.709150 2.186612 78 6 0 -3.593618 -3.917335 -2.386508 79 6 0 -3.164089 4.516506 1.071019 80 6 0 -3.751233 0.980330 -4.382882 81 6 0 -3.682618 2.197088 -3.742000 82 6 0 -3.534530 -4.566012 -1.170829 83 6 0 -2.082886 -4.766885 -0.812116 84 6 0 -2.188376 -3.622664 -2.839911 85 6 0 -1.637009 3.446265 2.487262 86 6 0 -1.755972 4.878588 0.668909 87 6 0 -2.352835 0.451309 -4.530465 88 6 0 -2.250502 2.487570 -3.426720 89 7 0 -1.380058 -4.150589 -1.850523 90 7 0 -1.545344 1.402906 -3.901865 91 7 0 -0.949318 4.287354 1.631920 92 8 0 -1.842054 -3.019821 -3.827085 93 8 0 -1.604942 -5.335391 0.133034 94 8 0 -1.972335 -0.555531 -5.066862 95 8 0 -1.809010 3.474242 -2.872922 96 8 0 -1.173930 2.667936 3.286621 97 8 0 -1.384206 5.557227 -0.259429 98 1 0 0.069837 4.353733 1.585573 99 1 0 -0.524240 1.299906 -3.918646 100 1 0 -0.360526 -4.102473 -1.851161 101 1 0 10.132715 2.754970 -1.071664 102 6 0 9.076203 3.034394 -1.032775 103 6 0 8.323947 2.230838 -2.071389 104 6 0 8.550769 2.783771 0.365378 105 1 0 9.003578 4.098094 -1.262639 106 6 0 8.745057 0.932239 -2.350630 107 6 0 7.215304 2.710598 -2.774412 108 6 0 9.074687 1.810767 1.208293 109 6 0 7.483347 3.539912 0.846950 110 6 0 8.112267 0.097949 -3.265298 111 1 0 9.627397 0.557523 -1.837080 112 6 0 6.542536 1.909854 -3.693503 113 8 0 6.842617 4.046558 -2.646295 114 6 0 8.586251 1.590737 2.498286 115 1 0 9.897515 1.194961 0.852750 116 6 0 6.982484 3.390906 2.129181 117 8 0 7.025538 4.532798 0.003044 118 6 0 8.680404 -1.278188 -3.550034 119 6 0 6.979714 0.607093 -3.907074 120 1 0 5.688369 2.298526 -4.236842 121 6 0 5.714369 4.360397 -1.956537 122 6 0 9.155210 0.471906 3.345547 123 6 0 7.552940 2.418181 2.942931 124 1 0 6.177446 4.019512 2.491262 125 6 0 5.792013 4.492289 -0.540312 126 1 0 9.766671 -1.228511 -3.433240 127 1 0 8.469810 -1.548877 -4.585593 128 6 0 8.136024 -2.348392 -2.629117

S46

129 8 0 6.346432 -0.186130 -4.858997 130 7 0 4.607662 4.616085 -2.624313 131 6 0 8.482036 -0.864282 3.090671 132 1 0 9.057988 0.726948 4.401925 133 1 0 10.221700 0.370742 3.125505 134 8 0 7.102376 2.297038 4.258833 135 7 0 4.735348 4.686342 0.219580 136 6 0 8.736928 -2.655791 -1.407933 137 6 0 6.992857 -3.062716 -2.982072 138 6 0 5.185995 -0.817748 -4.548493 139 6 0 3.563974 4.910159 -1.848358 140 6 0 8.971663 -1.775638 2.157972 141 6 0 7.335188 -1.233335 3.795706 142 6 0 5.852567 1.781278 4.369799 143 6 0 3.614153 4.872170 -0.470754 144 6 0 8.215653 -3.609386 -0.532797 145 1 0 9.645126 -2.127937 -1.125357 146 6 0 6.434957 -4.022226 -2.152384 147 8 0 6.445164 -2.815832 -4.234880 148 6 0 5.233789 -2.212451 -4.266274 149 7 0 4.049059 -0.148986 -4.594240 150 6 0 2.172823 5.322632 -2.258307 151 6 0 8.374721 -3.016871 1.924035 152 1 0 9.852474 -1.506326 1.579325 153 6 0 6.740596 -2.474431 3.648287 154 8 0 6.849249 -0.329149 4.729504 155 6 0 5.721892 0.365851 4.470909 156 7 0 4.815745 2.592248 4.341004 157 6 0 2.230698 5.094505 0.063159 158 6 0 8.871737 -3.913658 0.805616 159 6 0 7.044387 -4.257083 -0.929343 160 1 0 5.535966 -4.553852 -2.438913 161 7 0 4.153113 -2.943747 -4.075575 162 6 0 2.969229 -0.901887 -4.389315 163 7 0 1.471389 5.419117 -1.041076 164 8 0 1.735300 5.554627 -3.350035 165 6 0 7.272751 -3.352405 2.713069 166 1 0 5.867248 -2.747381 4.227948 167 7 0 4.560601 -0.246160 4.363258 168 6 0 3.641664 1.961470 4.328415 169 8 0 1.840804 4.968200 1.204786 170 1 0 8.691755 -4.957961 1.064464 171 1 0 9.951894 -3.777618 0.699809 172 8 0 6.490350 -5.183926 -0.055798 173 6 0 3.016490 -2.259043 -4.156560 174 6 0 1.526627 -0.480377 -4.411495 175 1 0 0.464666 5.582080 -0.968726 176 8 0 6.681835 -4.603138 2.551514 177 6 0 3.526311 0.589618 4.272900 178 6 0 2.263350 2.560006 4.218374 179 6 0 5.359126 -4.804036 0.584479 180 6 0 1.603015 -2.777311 -4.070451 181 7 0 0.808204 -1.650302 -4.300515 182 8 0 1.102210 0.651374 -4.506891 183 6 0 5.448398 -4.572719 1.983304

184 6 0 2.088356 0.244472 4.018652 185 7 0 1.419693 1.451698 4.036963 186 8 0 1.929329 3.711229 4.259221 187 7 0 4.234188 -4.669775 -0.087415 188 8 0 1.222016 -3.899083 -3.871730 189 1 0 -0.209837 -1.696291 -4.278836 190 7 0 4.395476 -4.311231 2.731065 191 8 0 1.641461 -0.856372 3.788251 192 1 0 0.408562 1.556517 3.959210 193 6 0 3.187306 -4.365175 0.675688 194 6 0 3.255832 -4.230323 2.046273 195 6 0 1.768467 -4.120530 0.240331 196 6 0 1.865123 -3.966494 2.562821 197 7 0 1.071378 -3.914743 1.413002 198 8 0 1.344789 -4.082903 -0.891626 199 8 0 1.483651 -3.834992 3.695202 200 1 0 0.057479 -3.790280 1.484351 201 6 0 -0.016795 -0.597466 -0.449304 202 6 0 -1.454300 -0.444255 -0.132200 203 8 0 0.440137 -0.681470 -1.570634 204 6 0 -1.882655 0.102244 1.075612 205 6 0 -2.391578 -0.856883 -1.078377 206 6 0 -3.241425 0.164294 1.359149 207 1 0 -1.155181 0.489247 1.778962 208 6 0 -3.744241 -0.823668 -0.774327 209 1 0 -2.041966 -1.218046 -2.039783 210 6 0 -4.186366 -0.344157 0.464328 211 1 0 -3.573967 0.605537 2.295946 212 1 0 -4.463159 -1.186594 -1.504542 213 6 0 0.782960 2.414118 -1.099912 214 6 0 2.141358 1.917281 -0.770295 215 8 0 -0.131366 2.443313 -0.296796 216 6 0 2.515377 1.818898 0.570102 217 6 0 3.027242 1.533313 -1.777229 218 6 0 3.770635 1.326366 0.896314 219 1 0 1.812952 2.128880 1.335661 220 6 0 4.257466 0.998436 -1.429538 221 1 0 2.736855 1.630666 -2.818303 222 6 0 4.645703 0.884467 -0.095655 223 1 0 4.085510 1.264150 1.929994 224 1 0 4.931129 0.650677 -2.201180 225 6 0 -5.646543 -0.400879 0.834684 226 1 0 -5.794692 0.089364 1.802124 227 1 0 -5.927438 -1.452365 0.973699 228 6 0 5.914793 0.168200 0.263963 229 1 0 6.318357 0.553491 1.206074 230 1 0 6.678325 0.335635 -0.503150 231 6 0 -6.569565 0.229575 -0.200533 232 1 0 -7.610063 0.152656 0.121316 233 1 0 -6.332590 1.287925 -0.343238 234 1 0 -6.489637 -0.269056 -1.170625 235 6 0 5.637729 -1.331325 0.392458 236 1 0 6.559193 -1.866071 0.613127 237 1 0 4.921128 -1.527774 1.198507 238 1 0 5.226224 -1.733506 -0.539479

S47

239 8 0 0.685242 2.840739 -2.350484 240 1 0 -0.219656 3.218730 -2.497563 241 8 0 0.752328 -0.662908 0.648405 242 1 0 1.672395 -0.647742 0.347226 ---------------------------------------------------------------------

1.1_ACE-1: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.038386 1.081581 -3.565755 2 6 0 8.733409 -0.212022 -3.948661 3 6 0 9.103550 -0.797326 1.735461 4 6 0 8.679138 -2.075576 1.385810 5 6 0 9.385747 -2.874355 0.307660 6 6 0 8.727880 -2.728627 -1.047771 7 6 0 9.033212 -1.649601 -1.877690 8 6 0 8.381814 -1.411632 -3.087702 9 6 0 8.600555 1.961449 -2.639122 10 6 0 8.553801 4.052476 -1.184590 11 6 0 8.017369 3.696609 0.189579 12 6 0 8.685055 2.759940 0.978017 13 6 0 8.249832 2.388538 2.247232 14 6 0 8.504611 -0.054438 2.751220 15 6 0 8.985590 1.346674 3.064188 16 6 0 7.395568 -2.324844 -3.461179 17 6 0 7.772588 -3.636827 -1.505127 18 6 0 7.107989 -3.453221 -2.708284 19 6 0 6.797506 3.489826 -2.911727 20 6 0 6.813498 1.449320 -4.124865 21 6 0 6.199158 2.658467 -3.843526 22 6 0 7.587737 -2.597826 2.083971 23 6 0 7.442803 -0.643438 3.439551 24 6 0 6.970905 -1.911744 3.121456 25 6 0 7.087240 2.991730 2.725132 26 6 0 6.860086 4.271560 0.724142 27 6 0 6.385554 3.934660 1.985935 28 1 0 6.149155 -2.353832 3.672591 29 1 0 9.951106 -0.366460 1.207718 30 1 0 9.408666 -3.927737 0.591428 31 1 0 10.420093 -2.525902 0.238517 32 1 0 9.795474 -0.945453 -1.551688 33 1 0 6.351193 -4.156541 -3.033169 34 1 0 5.259552 2.925593 -4.309391 35 1 0 9.549065 1.696908 -2.177245 36 1 0 9.590781 2.304256 0.584759 37 1 0 5.497521 4.406691 2.390805 38 1 0 10.054428 1.412523 2.842296 39 1 0 8.850708 1.553776 4.126358 40 1 0 9.642320 3.948491 -1.169631 41 1 0 8.322355 5.094513 -1.409788 42 1 0 8.503025 -0.442975 -4.990035 43 1 0 9.813168 -0.050146 -3.879854 44 8 0 6.183839 0.561836 -4.995402

45 8 0 6.637831 -2.065176 -4.606611 46 8 0 6.227038 5.288606 0.012403 47 8 0 6.229154 4.719555 -2.604602 48 8 0 6.687827 2.675148 4.014623 49 8 0 6.916017 0.038891 4.527237 50 8 0 7.486591 -4.767056 -0.741717 51 8 0 7.220792 -3.900201 1.785826 52 6 0 5.419169 -1.563578 -4.274225 53 6 0 5.198082 -0.168129 -4.418452 54 7 0 4.116873 0.432996 -3.956154 55 7 0 4.530827 -2.366885 -3.726051 56 6 0 3.254434 -0.384001 -3.358800 57 6 0 3.449192 -1.745732 -3.273228 58 6 0 2.023068 -0.039844 -2.554584 59 6 0 2.348714 -2.331208 -2.449156 60 7 0 1.569304 -1.256239 -2.068594 61 8 0 1.538278 1.046025 -2.335281 62 1 0 0.882928 -1.393049 -1.314945 63 8 0 2.182735 -3.491040 -2.143440 64 6 0 5.040631 4.707413 -1.964483 65 6 0 5.036569 5.026388 -0.575946 66 6 0 7.987349 3.157164 -2.267479 67 7 0 3.922854 5.121049 0.124829 68 7 0 3.943648 4.438890 -2.641768 69 6 0 5.669616 0.564147 4.444839 70 6 0 5.550875 1.956904 4.175132 71 6 0 6.250178 -4.777587 -0.180376 72 6 0 6.090264 -4.190895 1.107987 73 7 0 4.393302 2.582321 4.145533 74 7 0 4.628347 -0.203390 4.696125 75 7 0 5.253245 -5.333682 -0.835379 76 7 0 4.909986 -4.026812 1.670673 77 6 0 2.834097 4.517979 -1.914628 78 6 0 3.903226 -4.547923 0.967772 79 6 0 2.820563 4.867957 -0.581334 80 6 0 3.466949 0.446985 4.674713 81 6 0 3.355140 1.793988 4.406147 82 6 0 4.078093 -5.231267 -0.216957 83 6 0 2.752530 -5.807787 -0.634410 84 6 0 2.439135 -4.563936 1.309079 85 6 0 1.422731 4.266612 -2.358995 86 6 0 1.389564 4.877757 -0.114635 87 6 0 2.087055 -0.091350 4.936012 88 6 0 1.906899 2.180889 4.477009 89 7 0 1.857029 -5.357335 0.348905 90 7 0 1.250069 1.009050 4.854941 91 7 0 0.650382 4.510516 -1.220129 92 8 0 1.881692 -4.000808 2.230369 93 8 0 2.482703 -6.514834 -1.564917 94 8 0 1.754377 -1.233829 5.160365 95 8 0 1.400347 3.246271 4.236402 96 8 0 1.010913 3.927017 -3.436653 97 8 0 0.967372 5.133800 0.993109 98 1 0 -0.363863 4.370259 -1.236916 99 1 0 0.228156 0.926102 4.932633

S48

100 1 0 0.853964 -5.574800 0.310585 101 1 0 -10.519403 2.568401 0.933189 102 6 0 -9.486514 2.912149 1.039655 103 6 0 -8.730156 1.927821 1.914920 104 6 0 -8.860767 3.027950 -0.337282 105 1 0 -9.506673 3.890919 1.520333 106 6 0 -9.097727 0.584307 1.984833 107 6 0 -7.625223 2.327680 2.668523 108 6 0 -9.172672 2.106241 -1.339892 109 6 0 -7.891997 3.988187 -0.632876 110 6 0 -8.399646 -0.338397 2.759012 111 1 0 -9.972994 0.250686 1.432098 112 6 0 -6.888420 1.444635 3.449707 113 8 0 -7.329187 3.683619 2.675550 114 6 0 -8.516266 2.074194 -2.568001 115 1 0 -9.946509 1.367804 -1.142624 116 6 0 -7.211855 4.000238 -1.843249 117 8 0 -7.575412 4.947115 0.324034 118 6 0 -8.815001 -1.788372 2.871808 119 6 0 -7.285455 0.115615 3.464437 120 1 0 -6.041425 1.786678 4.032218 121 6 0 -6.195843 4.116556 2.079640 122 6 0 -8.878844 1.075711 -3.651440 123 6 0 -7.506045 3.015462 -2.768799 124 1 0 -6.437315 4.732112 -2.035281 125 6 0 -6.330565 4.830705 0.857330 126 1 0 -9.883989 -1.869922 2.655687 127 1 0 -8.655742 -2.133873 3.894080 128 6 0 -8.064511 -2.684614 1.910804 129 8 0 -6.694608 -0.812316 4.303307 130 7 0 -5.032061 3.915103 2.661822 131 6 0 -8.119012 -0.231349 -3.559235 132 1 0 -8.704209 1.530020 -4.627899 133 1 0 -9.948460 0.860411 -3.574472 134 8 0 -6.804293 2.954066 -3.967821 135 7 0 -5.306960 5.376897 0.232850 136 6 0 -8.499109 -2.776286 0.592435 137 6 0 -6.953143 -3.450390 2.271160 138 6 0 -5.456970 -1.316896 4.123114 139 6 0 -4.007967 4.460409 2.009708 140 6 0 -8.606938 -1.270394 -2.763856 141 6 0 -6.924803 -0.456970 -4.247024 142 6 0 -5.565616 2.416596 -3.921945 143 6 0 -4.137714 5.179424 0.840269 144 6 0 -7.896462 -3.587965 -0.363439 145 1 0 -9.366160 -2.190127 0.296076 146 6 0 -6.332056 -4.298698 1.358074 147 8 0 -6.498188 -3.418559 3.586292 148 6 0 -5.363282 -2.714205 3.848656 149 7 0 -4.400818 -0.561208 4.347974 150 6 0 -2.557397 4.424881 2.395633 151 6 0 -7.942038 -2.483257 -2.625410 152 1 0 -9.549788 -1.125836 -2.241567 153 6 0 -6.221127 -1.651803 -4.137661 154 8 0 -6.438545 0.536060 -5.101643

155 6 0 -5.353268 1.195958 -4.624960 156 7 0 -4.606123 3.019413 -3.249624 157 6 0 -2.768845 5.652366 0.418585 158 6 0 -8.465672 -3.614388 -1.766687 159 6 0 -6.797004 -4.346423 0.047145 160 1 0 -5.485730 -4.905795 1.661379 161 7 0 -4.222426 -3.368315 3.922515 162 6 0 -3.252740 -1.235740 4.376125 163 7 0 -1.912421 5.141638 1.397890 164 8 0 -2.050239 3.895636 3.353388 165 6 0 -6.739995 -2.637273 -3.313914 166 1 0 -5.293985 -1.803293 -4.677077 167 7 0 -4.156515 0.669823 -4.790283 168 6 0 -3.415458 2.439530 -3.377842 169 8 0 -2.447954 6.321839 -0.527086 170 1 0 -8.235437 -4.569555 -2.239965 171 1 0 -9.553840 -3.530288 -1.696990 172 8 0 -6.192226 -5.219816 -0.855105 173 6 0 -3.172541 -2.602919 4.220362 174 6 0 -1.882256 -0.718406 4.715265 175 1 0 -0.896596 5.251566 1.360027 176 8 0 -6.146288 -3.882617 -3.206663 177 6 0 -3.183548 1.335923 -4.171523 178 6 0 -2.142302 2.792198 -2.664554 179 6 0 -4.994173 -4.838792 -1.373101 180 6 0 -1.755440 -3.032707 4.497385 181 7 0 -1.087954 -1.839349 4.798532 182 8 0 -1.554293 0.431546 4.928770 183 6 0 -4.977249 -4.041912 -2.554931 184 6 0 -1.718401 0.992279 -4.089764 185 7 0 -1.210318 1.893549 -3.138229 186 8 0 -1.985778 3.645151 -1.817244 187 7 0 -3.888354 -5.254749 -0.791888 188 8 0 -1.287074 -4.137746 4.514998 189 1 0 -0.077847 -1.783409 4.947406 190 7 0 -3.872217 -3.544042 -3.069370 191 8 0 -1.089700 0.155960 -4.674861 192 1 0 -0.223792 1.904177 -2.888724 193 6 0 -2.775534 -4.805114 -1.369628 194 6 0 -2.769701 -3.932044 -2.436751 195 6 0 -1.351682 -5.073913 -0.976161 196 6 0 -1.346201 -3.561067 -2.744538 197 7 0 -0.589551 -4.335134 -1.860430 198 8 0 -0.941345 -5.765688 -0.068533 199 8 0 -0.914425 -2.773452 -3.543055 200 1 0 0.422146 -4.206226 -1.791659 201 1 0 -3.139139 0.465566 -1.785578 202 6 0 -3.136716 -0.334936 -1.059923 203 6 0 -1.939768 -0.911357 -0.676696 204 6 0 -4.347618 -0.737030 -0.498324 205 6 0 -1.933922 -1.929743 0.276121 206 1 0 -1.011832 -0.542082 -1.096995 207 6 0 -4.332018 -1.767540 0.437699 208 6 0 -3.140025 -2.370097 0.819041 209 6 0 -0.640165 -2.506325 0.712639

S49

210 1 0 -5.267446 -2.086946 0.880674 211 1 0 -3.138652 -3.184643 1.534225 212 8 0 0.411140 -2.326720 0.109463 213 8 0 -0.730603 -3.286633 1.768042 214 1 0 0.165291 -3.612055 2.019683 215 8 0 -0.515706 -0.428376 2.274970 216 6 0 0.098140 0.616779 2.071208 217 6 0 1.530474 0.588872 1.632866 218 6 0 2.207602 1.714200 1.158755 219 6 0 2.225940 -0.614144 1.767150 220 6 0 3.549580 1.629147 0.814160 221 1 0 1.695763 2.665053 1.076919 222 6 0 3.570222 -0.690301 1.427741 223 1 0 1.714697 -1.482084 2.162910 224 6 0 4.249672 0.427215 0.938384 225 1 0 4.073352 2.511882 0.461178 226 1 0 4.102108 -1.626002 1.574579 227 7 0 -0.492350 1.825281 2.240411 228 1 0 -1.379036 1.799406 2.726116 229 1 0 0.055496 2.646921 2.456811 230 6 0 -5.612008 0.014960 -0.804406 231 1 0 -6.485373 -0.582358 -0.519838 232 1 0 -5.694306 0.196220 -1.881623 233 6 0 5.691592 0.341610 0.514101 234 1 0 6.211584 1.267076 0.780688 235 1 0 6.186821 -0.470294 1.050840 236 6 0 5.842371 0.107909 -0.987888 237 1 0 5.379544 0.918173 -1.559873 238 1 0 6.897964 0.058312 -1.259305 239 1 0 5.371426 -0.836526 -1.285286 240 6 0 -5.627906 1.347112 -0.050171 241 1 0 -6.592980 1.837050 -0.170686 242 1 0 -5.456825 1.182708 1.017662 243 1 0 -4.849352 2.023966 -0.419813 ---------------------------------------------------------------------

1.1_ACE-2: ωB97XD/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.823330 0.244720 2.685024 2 6 0 9.441511 1.603257 2.402376 3 6 0 8.696389 0.138419 -3.045037 4 6 0 8.149109 1.420147 -3.103945 5 6 0 8.848850 2.623707 -2.507924 6 6 0 8.409694 2.867336 -1.077123 7 6 0 9.066541 2.218058 -0.031419 8 6 0 8.712394 2.366492 1.307388 9 6 0 9.265851 -0.912505 2.042525 10 6 0 9.125443 -3.398244 1.481461 11 6 0 8.394170 -3.664267 0.177390 12 6 0 8.804936 -3.040171 -1.000638 13 6 0 8.151739 -3.185359 -2.225797 14 6 0 8.019579 -0.987667 -3.513168

15 6 0 8.610169 -2.387335 -3.435247 16 6 0 7.651826 3.233373 1.580460 17 6 0 7.340746 3.705421 -0.743542 18 6 0 6.961514 3.901564 0.577733 19 6 0 7.562601 -2.209330 3.082404 20 6 0 7.750648 0.110548 3.569167 21 6 0 7.109911 -1.101965 3.782129 22 6 0 6.886302 1.562621 -3.681703 23 6 0 6.761312 -0.775695 -4.076674 24 6 0 6.181332 0.479953 -4.188380 25 6 0 7.069781 -4.069063 -2.253993 26 6 0 7.286666 -4.511800 0.087142 27 6 0 6.643005 -4.743907 -1.118792 28 1 0 5.215431 0.613697 -4.660240 29 1 0 9.680795 0.011449 -2.600573 30 1 0 8.640729 3.507805 -3.112221 31 1 0 9.929038 2.454064 -2.521667 32 1 0 9.893395 1.555414 -0.277650 33 1 0 6.162113 4.591067 0.826020 34 1 0 6.284489 -1.177177 4.479229 35 1 0 10.111243 -0.838549 1.361913 36 1 0 9.665325 -2.375672 -0.955315 37 1 0 5.795208 -5.417679 -1.164444 38 1 0 9.699657 -2.298829 -3.395191 39 1 0 8.358881 -2.934449 -4.345647 40 1 0 10.190839 -3.285051 1.261199 41 1 0 9.015149 -4.262654 2.138325 42 1 0 9.445609 2.198489 3.316984 43 1 0 10.481024 1.459080 2.094323 44 8 0 7.381686 1.223925 4.306058 45 8 0 7.340547 3.493227 2.909354 46 8 0 6.812451 -5.156074 1.229579 47 8 0 6.981977 -3.455521 3.289860 48 8 0 6.377273 -4.288295 -3.449155 49 8 0 6.130475 -1.892690 -4.612489 50 8 0 6.738619 4.474278 -1.733478 51 8 0 6.419327 2.851980 -3.841006 52 6 0 6.158213 3.018619 3.368577 53 6 0 6.172711 1.793111 4.087049 54 7 0 5.083956 1.240143 4.582486 55 7 0 5.058740 3.714786 3.166340 56 6 0 3.980464 1.954289 4.367519 57 6 0 3.970413 3.156683 3.690336 58 6 0 2.562770 1.619128 4.748667 59 6 0 2.556832 3.673666 3.645433 60 7 0 1.821518 2.715516 4.347586 61 8 0 2.133907 0.605311 5.249159 62 1 0 0.801653 2.684417 4.366251 63 8 0 2.134207 4.669423 3.124380 64 6 0 5.754670 -3.684194 2.778084 65 6 0 5.656487 -4.642559 1.729184 66 6 0 8.651044 -2.153509 2.211152 67 7 0 4.501138 -5.022211 1.222802 68 7 0 4.707776 -3.041893 3.254435 69 6 0 5.049184 -2.384330 -3.983120

S50

70 6 0 5.150459 -3.708755 -3.463854 71 6 0 5.472796 4.225770 -2.156905 72 6 0 5.298820 3.325012 -3.245447 73 7 0 4.116540 -4.355909 -2.968679 74 7 0 3.955468 -1.661156 -3.877132 75 7 0 4.472940 4.922670 -1.648148 76 7 0 4.121538 3.071813 -3.779774 77 6 0 3.551382 -3.417695 2.711856 78 6 0 3.123805 3.775588 -3.245335 79 6 0 3.446109 -4.403229 1.756402 80 6 0 2.940171 -2.311865 -3.315875 81 6 0 2.996664 -3.632087 -2.930960 82 6 0 3.293629 4.693224 -2.227824 83 6 0 1.962238 5.375045 -1.987899 84 6 0 1.682470 3.782117 -3.679223 85 6 0 2.180785 -2.849562 2.973898 86 6 0 1.985846 -4.588719 1.433677 87 6 0 1.576253 -1.781288 -3.010849 88 6 0 1.631838 -4.036818 -2.445456 89 7 0 1.097546 4.790596 -2.911234 90 7 0 0.874076 -2.858202 -2.503386 91 7 0 1.326782 -3.631687 2.203717 92 8 0 1.140188 3.091395 -4.500413 93 8 0 1.670810 6.249382 -1.209450 94 8 0 1.170180 -0.648939 -3.163721 95 8 0 1.239609 -5.113596 -2.083290 96 8 0 1.895014 -1.901485 3.660581 97 8 0 1.479285 -5.376123 0.675459 98 1 0 0.308936 -3.604868 2.263198 99 1 0 -0.139425 -2.830158 -2.361202 100 1 0 0.127579 5.093175 -3.017930 101 1 0 -10.168178 -3.699671 0.543540 102 6 0 -9.106135 -3.938056 0.437175 103 6 0 -8.618897 -3.435674 -0.910149 104 6 0 -8.346155 -3.304172 1.590820 105 1 0 -9.000899 -5.022617 0.484050 106 6 0 -9.112353 -2.244807 -1.451312 107 6 0 -7.617250 -4.098894 -1.622769 108 6 0 -8.789307 -2.123753 2.188550 109 6 0 -7.156974 -3.858286 2.072408 110 6 0 -8.599440 -1.674281 -2.615336 111 1 0 -9.918181 -1.733272 -0.929763 112 6 0 -7.078409 -3.574131 -2.791109 113 8 0 -7.131958 -5.309087 -1.128874 114 6 0 -8.087072 -1.489541 3.212423 115 1 0 -9.713713 -1.674227 1.833293 116 6 0 -6.428909 -3.275832 3.102399 117 8 0 -6.748046 -5.068143 1.521526 118 6 0 -9.152684 -0.393420 -3.216403 119 6 0 -7.552543 -2.352802 -3.238920 120 1 0 -6.274246 -4.084852 -3.305755 121 6 0 -5.852198 -5.285465 -0.666432 122 6 0 -8.541979 -0.177099 3.816129 123 6 0 -6.907520 -2.092365 3.647603 124 1 0 -5.513463 -3.728851 3.462998

125 6 0 -5.648587 -5.095720 0.731057 126 1 0 -10.215367 -0.330679 -2.964489 127 1 0 -9.079475 -0.457775 -4.303199 128 6 0 -8.489979 0.891692 -2.751548 129 8 0 -7.005167 -1.755770 -4.373401 130 7 0 -4.857004 -5.398042 -1.520489 131 6 0 -7.941023 1.038053 3.131585 132 1 0 -8.290594 -0.157629 4.877480 133 1 0 -9.630348 -0.110000 3.732262 134 8 0 -6.269681 -1.489645 4.723834 135 7 0 -4.452683 -4.943561 1.260139 136 6 0 -8.914418 1.504792 -1.574767 137 6 0 -7.488588 1.547108 -3.472118 138 6 0 -5.846391 -1.089910 -4.194264 139 6 0 -3.650751 -5.277521 -0.964831 140 6 0 -8.577944 1.583944 2.019441 141 6 0 -6.788102 1.686528 3.581677 142 6 0 -5.068185 -0.900938 4.550188 143 6 0 -3.458141 -5.027778 0.376080 144 6 0 -8.377289 2.696522 -1.099512 145 1 0 -9.711121 1.033006 -1.004233 146 6 0 -6.933559 2.753261 -3.048899 147 8 0 -7.016760 0.953417 -4.652643 148 6 0 -5.836232 0.313444 -4.459431 149 7 0 -4.779925 -1.736271 -3.765533 150 6 0 -2.303733 -5.353323 -1.637087 151 6 0 -8.131532 2.733435 1.379149 152 1 0 -9.484706 1.105954 1.655973 153 6 0 -6.302259 2.843446 2.973663 154 8 0 -6.173399 1.215230 4.745426 155 6 0 -5.014737 0.525468 4.620449 156 7 0 -3.997714 -1.649326 4.372984 157 6 0 -1.983661 -4.841488 0.620136 158 6 0 -8.876510 3.296954 0.192726 159 6 0 -7.363650 3.300785 -1.845942 160 1 0 -6.158478 3.238368 -3.630795 161 7 0 -4.729512 1.026785 -4.425875 162 6 0 -3.687278 -0.983926 -3.685823 163 7 0 -1.389102 -5.080026 -0.609452 164 8 0 -2.042474 -5.597652 -2.782939 165 6 0 -6.982350 3.351937 1.872510 166 1 0 -5.427050 3.346896 3.368975 167 7 0 -3.874972 1.186832 4.592546 168 6 0 -2.860142 -0.958886 4.322373 169 8 0 -1.440951 -4.516991 1.649196 170 1 0 -8.760817 4.380750 0.165117 171 1 0 -9.941419 3.073539 0.300813 172 8 0 -6.892124 4.530461 -1.415169 173 6 0 -3.652480 0.341036 -4.056529 174 6 0 -2.338578 -1.353270 -3.141127 175 1 0 -0.380685 -5.152911 -0.742977 176 8 0 -6.655855 4.583975 1.324577 177 6 0 -2.801107 0.409483 4.458156 178 6 0 -1.457837 -1.482563 4.149579 179 6 0 -5.668085 4.742455 -0.861195

S51

180 6 0 -2.284924 0.879688 -3.769519 181 7 0 -1.576720 -0.204892 -3.258494 182 8 0 -1.979826 -2.409725 -2.665887 183 6 0 -5.560665 4.816849 0.562097 184 6 0 -1.359713 0.831623 4.400851 185 7 0 -0.647324 -0.343946 4.225853 186 8 0 -1.098379 -2.616758 3.977833 187 7 0 -4.657262 5.037007 -1.657442 188 8 0 -1.885569 2.012982 -3.869825 189 1 0 -0.565803 -0.191892 -3.076893 190 7 0 -4.475804 5.261189 1.164823 191 8 0 -0.929320 1.958510 4.479143 192 1 0 0.370396 -0.403851 4.250012 193 6 0 -3.555198 5.447886 -1.027212 194 6 0 -3.481160 5.587451 0.344329 195 6 0 -2.211480 5.820961 -1.611342 196 6 0 -2.138552 6.174234 0.703759 197 7 0 -1.464925 6.250720 -0.529763 198 8 0 -1.830904 5.735548 -2.759066 199 8 0 -1.731558 6.551956 1.764433 200 1 0 -0.475810 6.482938 -0.606628 201 1 0 -4.653045 0.154090 2.189616 202 6 0 -4.438882 0.690019 1.273979 203 6 0 -3.402468 1.602378 1.218331 204 6 0 -5.205225 0.415308 0.146205 205 6 0 -3.086208 2.212835 0.006528 206 1 0 -2.805718 1.852537 2.087715 207 6 0 -4.925936 1.087032 -1.037783 208 6 0 -3.867750 1.977146 -1.122765 209 6 0 -1.843933 3.020530 -0.007200 210 1 0 -5.541261 0.884651 -1.903471 211 1 0 -3.672835 2.496622 -2.056429 212 8 0 -1.418423 3.510177 1.051877 213 8 0 1.417999 3.271443 -0.365800 214 6 0 1.522018 2.388381 0.473684 215 6 0 2.510680 1.303454 0.326502 216 8 0 0.780307 2.307298 1.558447 217 6 0 2.935704 0.536253 1.407034 218 6 0 3.054111 1.096978 -0.940213 219 1 0 0.060491 2.995515 1.503531 220 6 0 3.983369 -0.359461 1.242261 221 1 0 2.460229 0.649339 2.373111 222 6 0 4.060094 0.168035 -1.109223 223 1 0 2.678134 1.664913 -1.781144 224 6 0 4.562975 -0.537882 -0.013565 225 1 0 4.378792 -0.883573 2.106513 226 1 0 4.499720 0.026121 -2.090934 227 7 0 -1.199497 3.167597 -1.168865 228 1 0 -0.265919 3.564545 -1.105786 229 1 0 -1.479988 2.732554 -2.037699 230 6 0 -6.186407 -0.710199 0.154913 231 1 0 -6.684281 -0.782008 1.123805 232 1 0 -6.963411 -0.552838 -0.598504 233 6 0 5.841473 -1.299871 -0.184301 234 1 0 5.986461 -2.014627 0.629291

235 1 0 5.837239 -1.865978 -1.121571 236 6 0 6.967169 -0.270072 -0.194018 237 1 0 6.968750 0.281898 0.747477 238 1 0 7.947153 -0.726347 -0.328377 239 1 0 6.811473 0.450914 -0.998454 240 6 0 -5.424602 -2.001383 -0.131343 241 1 0 -4.676955 -2.189970 0.645134 242 1 0 -6.120867 -2.830914 -0.149602 243 1 0 -4.918287 -1.964725 -1.100387 ---------------------------------------------------------------------

AM : M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411494 -1.184340 0.134206 2 6 0 0.025068 -1.211839 0.108893 3 6 0 -0.699446 -0.025676 -0.021615 4 6 0 -0.013619 1.181444 -0.152286 5 6 0 1.377663 1.201000 -0.133266 6 6 0 2.109740 0.022419 0.014748 7 1 0 1.967472 -2.111653 0.246063 8 1 0 -0.525728 -2.143238 0.189180 9 1 0 -0.557017 2.109708 -0.304441 10 1 0 1.903311 2.145515 -0.243358 11 8 0 -2.768849 -1.173319 -0.275715 12 6 0 -2.195654 -0.127302 -0.033463 13 7 0 -2.877759 1.034080 0.223286 14 1 0 -3.875180 0.928061 0.332923 15 1 0 -2.434689 1.769198 0.749709 16 6 0 3.616236 0.035792 0.019615 17 1 0 4.010817 -0.372026 -0.916500 18 1 0 4.005344 1.049722 0.133428 19 1 0 4.011882 -0.576270 0.834729 --------------------------------------------------------------------- CM: M06-2X/6-31G(d,p): --------------------------------------------------------------------- 1 6 0 1.370256 -1.202734 -0.010138 2 6 0 -0.018407 -1.188481 -0.003889 3 6 0 -0.696806 0.031317 -0.000075 4 6 0 0.020657 1.227623 -0.003268 5 6 0 1.408439 1.201853 -0.009395 6 6 0 2.102567 -0.011658 -0.010275 7 1 0 1.899186 -2.151906 -0.016957 8 1 0 -0.581364 -2.115179 -0.005595 9 1 0 -0.529002 2.163192 -0.004383 10 1 0 1.966264 2.134133 -0.015581 11 8 0 -2.817304 1.135851 0.004097 12 8 0 -2.772744 -1.102021 0.004742 13 1 0 -3.726641 -0.934049 0.006889 14 6 0 -2.180146 0.109382 0.002874 15 6 0 3.608413 -0.038379 0.014317

S52

16 1 0 3.975634 -0.130189 1.041864 17 1 0 3.998323 -0.888135 -0.551296 18 1 0 4.028144 0.877959 -0.406555 --------------------------------------------------------------------- AE : M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926205 1.242753 -0.095999 2 6 0 -0.453692 1.194740 0.069436 3 6 0 -1.128571 -0.023395 -0.023139 4 6 0 -0.402978 -1.191086 -0.262741 5 6 0 0.973107 -1.134639 -0.434541 6 6 0 1.657549 0.082296 -0.357657 7 1 0 1.446861 2.193698 -0.015164 8 1 0 -0.995532 2.106556 0.303938 9 1 0 -0.943629 -2.130621 -0.311555 10 1 0 1.531408 -2.046442 -0.632386 11 8 0 -3.142992 -1.214617 0.411761 12 6 0 -2.613785 -0.152819 0.140139 13 7 0 -3.336604 1.002289 -0.014086 14 1 0 -2.962024 1.757407 -0.564773 15 1 0 -4.338148 0.880649 -0.023840 16 6 0 3.160273 0.127006 -0.482605 17 1 0 3.468785 1.104501 -0.867848 18 1 0 3.489468 -0.621172 -1.211647 19 6 0 3.843561 -0.134700 0.864546 20 1 0 4.931805 -0.103735 0.767525 21 1 0 3.541136 0.615254 1.600841 22 1 0 3.560019 -1.116120 1.254793 ---------------------------------------------------------------------

AAM : M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.682670 -1.179362 0.134689 2 6 0 -4.293224 -1.219305 0.165572 3 6 0 -3.553329 -0.043544 0.034162 4 6 0 -4.225508 1.170420 -0.108339 5 6 0 -5.612756 1.202713 -0.146709 6 6 0 -6.363097 0.029433 -0.026065 7 1 0 -6.249205 -2.100400 0.243057 8 1 0 -3.793306 -2.170559 0.325135 9 1 0 -3.636218 2.077563 -0.189461 10 1 0 -6.126384 2.152259 -0.271813 11 8 0 -1.463266 1.034215 0.337891 12 6 0 -2.053429 -0.011083 0.057523 13 7 0 -1.410911 -1.157370 -0.232331 14 1 0 -1.911417 -1.931943 -0.633352 15 1 0 -0.386544 -1.155046 -0.271302 16 6 0 -7.869052 0.072082 -0.033885

17 1 0 -8.290538 -0.868419 -0.396383 18 1 0 -8.257338 0.241931 0.975813 19 1 0 -8.237999 0.881132 -0.668834 20 6 0 5.612680 -1.202801 0.146634 21 6 0 4.225439 -1.170433 0.108130 22 6 0 3.553333 0.043589 -0.034234 23 6 0 4.293299 1.219335 -0.165370 24 6 0 5.682739 1.179319 -0.134349 25 6 0 6.363091 -0.029537 0.026267 26 1 0 6.126250 -2.152394 0.271628 27 1 0 3.636093 -2.077558 0.189037 28 1 0 3.793447 2.170642 -0.324823 29 1 0 6.249332 2.100347 -0.242497 30 8 0 1.463257 -1.034052 -0.338289 31 6 0 2.053433 0.011192 -0.057746 32 7 0 1.410927 1.157466 0.232181 33 1 0 0.386556 1.155183 0.271027 34 1 0 1.911420 1.931989 0.633315 35 6 0 7.869044 -0.072263 0.034238 36 1 0 8.257424 -0.242058 -0.975433 37 1 0 8.290541 0.868188 0.396850 38 1 0 8.237882 -0.881381 0.669163 ---------------------------------------------------------------------

AAE : M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.667997 -1.242319 -0.082951 2 6 0 -4.281346 -1.260989 0.016363 3 6 0 -3.550483 -0.081889 -0.136736 4 6 0 -4.228548 1.115269 -0.368126 5 6 0 -5.612752 1.125639 -0.474602 6 6 0 -6.352743 -0.052327 -0.338313 7 1 0 -6.230085 -2.164230 0.044147 8 1 0 -3.777199 -2.195543 0.245817 9 1 0 -3.646428 2.025766 -0.463040 10 1 0 -6.133441 2.060547 -0.667026 11 8 0 -1.488317 1.034598 0.216521 12 6 0 -2.053648 -0.029239 -0.044594 13 7 0 -1.386465 -1.178842 -0.254178 14 1 0 -1.859613 -1.976876 -0.642045 15 1 0 -0.361445 -1.167465 -0.241000 16 6 0 -7.860061 -0.026754 -0.395320 17 1 0 -8.229551 -0.984571 -0.776469 18 1 0 -8.186379 0.744047 -1.101628 19 6 0 -8.470949 0.248665 0.983305 20 1 0 -9.562675 0.269584 0.934171 21 1 0 -8.172705 -0.524129 1.697385 22 1 0 -8.124874 1.210587 1.371705 23 6 0 5.612587 -1.125742 0.474653 24 6 0 4.228407 -1.115263 0.367887 25 6 0 3.550471 0.081971 0.136505 26 6 0 4.281445 1.261042 -0.016287

S53

27 6 0 5.668075 1.242264 0.083318 28 6 0 6.352687 0.052193 0.338667 29 1 0 6.133172 -2.060710 0.667064 30 1 0 3.646203 -2.025730 0.462559 31 1 0 3.777411 2.195661 -0.245723 32 1 0 6.230253 2.164154 -0.043537 33 8 0 1.488316 -1.034366 -0.217270 34 6 0 2.053652 0.029419 0.044048 35 7 0 1.386487 1.179049 0.253551 36 1 0 0.361468 1.167715 0.240187 37 1 0 1.859588 1.977017 0.641612 38 6 0 7.859991 0.026506 0.395981 39 1 0 8.229475 0.984267 0.777276 40 1 0 8.186108 -0.744374 1.102295 41 6 0 8.471138 -0.248855 -0.982542 42 1 0 8.173104 0.524020 -1.696622 43 1 0 9.562852 -0.269871 -0.933186 44 1 0 8.125061 -1.210718 -1.371087 ---------------------------------------------------------------------

CCM : M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.472056 1.189288 -0.006546 2 6 0 4.084165 1.224843 -0.006496 3 6 0 3.361893 0.030163 -0.003733 4 6 0 4.035087 -1.191433 -0.001980 5 6 0 5.423004 -1.215519 -0.001783 6 6 0 6.160524 -0.027806 -0.001274 7 1 0 6.035090 2.118560 -0.012345 8 1 0 3.550463 2.168781 -0.012094 9 1 0 3.454551 -2.107723 -0.003984 10 1 0 5.946900 -2.167321 -0.003793 11 8 0 1.237741 -1.024909 -0.006596 12 8 0 1.325814 1.214814 -0.008228 13 1 0 0.315400 1.134864 -0.008172 14 6 0 -5.423000 1.215525 -0.001777 15 6 0 -4.035082 1.191434 -0.001982 16 6 0 -3.361893 -0.030164 -0.003738 17 6 0 -4.084170 -1.224842 -0.006497 18 6 0 -5.472061 -1.189281 -0.006542 19 6 0 -6.160524 0.027817 -0.001267 20 1 0 -5.946891 2.167330 -0.003781 21 1 0 -3.454543 2.107722 -0.003990 22 1 0 -3.550473 -2.168783 -0.012097 23 1 0 -6.035098 -2.118551 -0.012339 24 8 0 -1.237737 1.024898 -0.006637 25 8 0 -1.325817 -1.214823 -0.008252 26 1 0 -0.315403 -1.134882 -0.008239 27 6 0 1.877106 0.028714 -0.006556 28 6 0 -1.877106 -0.028721 -0.006568 29 6 0 7.666094 -0.055205 0.031262 30 1 0 8.089609 0.776966 -0.536332

31 1 0 8.030430 0.029214 1.060491 32 1 0 8.055179 -0.988239 -0.382263 33 6 0 -7.666094 0.055213 0.031268 34 1 0 -8.089605 -0.776871 -0.536456 35 1 0 -8.030437 -0.029366 1.060481 36 1 0 -8.055176 0.988309 -0.382120 ---------------------------------------------------------------------

ACM : M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.447421 -1.303868 0.155991 2 6 0 4.061279 -1.214498 0.154474 3 6 0 3.446548 0.027635 -0.008275 4 6 0 4.227632 1.171461 -0.170063 5 6 0 5.612386 1.072205 -0.167765 6 6 0 6.242154 -0.164901 -0.001684 7 1 0 5.924365 -2.272366 0.280491 8 1 0 3.445968 -2.099222 0.274814 9 1 0 3.729738 2.126605 -0.299558 10 1 0 6.218249 1.965072 -0.297586 11 8 0 1.417820 1.254996 -0.156152 12 6 0 1.962446 0.166713 -0.017473 13 8 0 1.320347 -0.969420 0.134457 14 1 0 0.319192 -0.832728 0.128370 15 6 0 7.744815 -0.264853 0.035191 16 1 0 8.111458 -0.191438 1.064513 17 1 0 8.089185 -1.219647 -0.369244 18 1 0 8.209992 0.540031 -0.538683 19 6 0 -5.381495 -1.292356 -0.308603 20 6 0 -4.003626 -1.133044 -0.282966 21 6 0 -3.446769 0.111055 0.018019 22 6 0 -4.289094 1.181579 0.318798 23 6 0 -5.669079 1.012269 0.298812 24 6 0 -6.235731 -0.223206 -0.018933 25 1 0 -5.807300 -2.261551 -0.554714 26 1 0 -3.334941 -1.960143 -0.495972 27 1 0 -3.877911 2.145664 0.605038 28 1 0 -6.316504 1.850151 0.541744 29 8 0 -1.261667 -0.790583 0.146495 30 6 0 -1.955942 0.227726 0.020256 31 7 0 -1.423961 1.450203 -0.115598 32 1 0 -0.403407 1.527826 -0.144322 33 1 0 -1.996931 2.233447 -0.378465 34 6 0 -7.729694 -0.415642 -0.019285 35 1 0 -8.054346 -0.921308 0.895916 36 1 0 -8.253941 0.540688 -0.076215 37 1 0 -8.046641 -1.032108 -0.864307 ---------------------------------------------------------------------

ACE : M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms)

S54

Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.447487 -1.305534 0.087965 2 6 0 -4.064219 -1.213414 -0.005767 3 6 0 -3.438915 0.021837 0.167757 4 6 0 -4.204863 1.157145 0.434194 5 6 0 -5.585874 1.054693 0.527834 6 6 0 -6.226090 -0.176814 0.357430 7 1 0 -5.934894 -2.267968 -0.045988 8 1 0 -3.459678 -2.089913 -0.210696 9 1 0 -3.697138 2.106401 0.568605 10 1 0 -6.181967 1.938766 0.740569 11 8 0 -1.405080 1.248322 0.217274 12 6 0 -1.957551 0.163769 0.080621 13 8 0 -1.326797 -0.965337 -0.150442 14 1 0 -0.326465 -0.828904 -0.189612 15 6 0 -7.730970 -0.270928 0.403408 16 1 0 -8.026386 -1.266440 0.750999 17 1 0 -8.121066 0.449799 1.129951 18 6 0 -8.352660 -0.000892 -0.971644 19 1 0 -9.442849 -0.070300 -0.932460 20 1 0 -8.083433 0.998326 -1.325362 21 1 0 -7.987112 -0.723109 -1.706899 22 6 0 5.391503 -1.282062 0.039059 23 6 0 4.012561 -1.125324 0.068885 24 6 0 3.442401 0.114345 -0.222945 25 6 0 4.269101 1.183832 -0.571272 26 6 0 5.648344 1.016837 -0.606857 27 6 0 6.229574 -0.214948 -0.297546 28 1 0 5.830595 -2.248855 0.272472 29 1 0 3.354462 -1.952162 0.313474 30 1 0 3.842088 2.141222 -0.857005 31 1 0 6.284922 1.850582 -0.891328 32 8 0 1.253625 -0.788346 -0.263104 33 6 0 1.952513 0.229892 -0.167316 34 7 0 1.427110 1.453288 -0.012732 35 1 0 0.409623 1.529140 0.072595 36 1 0 2.011975 2.234821 0.228589 37 6 0 7.728898 -0.378325 -0.279499 38 1 0 7.989501 -1.396126 -0.588264 39 1 0 8.180463 0.302192 -1.008851 40 6 0 8.307860 -0.099610 1.112337 41 1 0 9.394182 -0.219098 1.117966 42 1 0 8.071882 0.919857 1.430174 43 1 0 7.882785 -0.785372 1.850510 --------------------------------------------------------------------- 1.1: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.316094 -2.996999 -1.250934 2 6 0 -8.912194 -2.513504 -2.557938 3 6 0 -8.851744 2.609223 0.022198

4 6 0 -8.314222 3.015433 -1.198354 5 6 0 -8.912139 2.557374 -2.513969 6 6 0 -8.315559 1.250526 -2.997382 7 6 0 -8.851741 0.022512 -2.609806 8 6 0 -8.313982 -1.197987 -3.015878 9 6 0 -8.852252 -2.609291 -0.022926 10 6 0 -8.912235 -2.557396 2.513239 11 6 0 -8.315398 -1.250645 2.996581 12 6 0 -8.851362 -0.022551 2.608983 13 6 0 -8.313319 1.197831 3.014983 14 6 0 -8.315379 2.996910 1.250120 15 6 0 -8.911357 2.513469 2.557184 16 6 0 -7.198072 -1.155980 -3.853077 17 6 0 -7.200620 1.223595 -3.836708 18 6 0 -6.633905 0.037365 -4.282854 19 6 0 -7.198924 -3.853047 1.155483 20 6 0 -7.201420 -3.836628 -1.224008 21 6 0 -6.634898 -4.283082 -0.037830 22 6 0 -7.198664 3.853052 -1.156451 23 6 0 -7.200727 3.836554 1.223059 24 6 0 -6.634457 4.283104 0.036784 25 6 0 -7.197320 1.155640 3.852055 26 6 0 -7.200447 -1.223918 3.835885 27 6 0 -6.633390 -0.037788 4.281905 28 1 0 -5.778098 4.948381 0.042278 29 1 0 -9.729787 1.965969 0.016174 30 1 0 -8.760275 3.328859 -3.270920 31 1 0 -9.988993 2.420777 -2.378857 32 1 0 -9.730035 0.016356 -1.966891 33 1 0 -5.777402 0.042981 -4.947948 34 1 0 -5.778507 -4.948317 -0.043453 35 1 0 -9.730311 -1.966058 -0.016765 36 1 0 -9.729706 -0.016238 1.966133 37 1 0 -5.776811 -0.043535 4.946902 38 1 0 -9.988282 2.378423 2.421073 39 1 0 -8.759067 3.270456 3.328544 40 1 0 -9.989087 -2.420650 2.378257 41 1 0 -8.760380 -3.328887 3.270185 42 1 0 -8.760190 -3.270534 -3.329318 43 1 0 -9.989071 -2.378238 -2.421652 44 8 0 -6.687808 -4.279111 -2.442018 45 8 0 -6.684288 -2.367439 -4.313974 46 8 0 -6.687202 -2.441947 4.278711 47 8 0 -6.685290 -4.313872 2.366964 48 8 0 -6.683432 2.367127 4.312784 49 8 0 -6.687056 4.279025 2.441075 50 8 0 -6.687049 2.441491 -4.279539 51 8 0 -6.685132 4.313761 -2.368028 52 6 0 -5.485128 -2.748579 -3.808376 53 6 0 -5.486464 -3.768700 -2.811659 54 7 0 -4.383457 -4.230368 -2.260481 55 7 0 -4.380680 -2.187992 -4.254905 56 6 0 -3.274370 -3.665680 -2.737025 57 6 0 -3.273420 -2.678896 -3.699865 58 6 0 -1.849111 -3.934167 -2.329919

S55

59 6 0 -1.848170 -2.269581 -3.961120 60 7 0 -1.086064 -3.074164 -3.116409 61 8 0 -1.454184 -4.697974 -1.487351 62 1 0 -0.068449 -3.128707 -3.172611 63 8 0 -1.451388 -1.413192 -4.708601 64 6 0 -5.485822 -3.808903 2.747781 65 6 0 -5.486196 -2.812412 3.768119 66 6 0 -8.314525 -3.015489 1.197548 67 7 0 -4.382617 -2.262579 4.230070 68 7 0 -4.381913 -4.255977 2.186678 69 6 0 -5.485656 3.768700 2.810727 70 6 0 -5.484280 2.748341 3.807214 71 6 0 -5.486087 2.811777 -3.768701 72 6 0 -5.485693 3.808671 -2.748758 73 7 0 -4.379759 2.188206 4.254135 74 7 0 -4.382597 4.231194 2.260335 75 7 0 -4.382535 2.261278 -4.229936 76 7 0 -4.381809 4.255711 -2.187585 77 6 0 -3.274146 -3.702112 2.677664 78 6 0 -3.274073 3.701188 -2.677880 79 6 0 -3.274008 -2.740004 3.665162 80 6 0 -3.273432 3.667149 2.737474 81 6 0 -3.272465 2.680020 3.699975 82 6 0 -3.273951 2.738417 -3.664732 83 6 0 -1.848217 2.332444 -3.932670 84 6 0 -1.849325 3.963187 -2.267589 85 6 0 -1.849343 -3.964393 2.267716 86 6 0 -1.848196 -2.335149 3.934282 87 6 0 -1.848038 3.937008 2.331731 88 6 0 -1.847095 2.271842 3.962336 89 7 0 -1.086160 3.119745 -3.072490 90 7 0 -1.084947 3.077787 3.119018 91 7 0 -1.086156 -3.122018 3.073719 92 8 0 -1.453798 4.710701 -1.410672 93 8 0 -1.452194 1.490263 -4.696372 94 8 0 -1.452885 4.701520 1.489914 95 8 0 -1.450127 1.415486 4.709754 96 8 0 -1.453848 -4.710839 1.409848 97 8 0 -1.452070 -1.493777 4.698805 98 1 0 -0.068638 -3.179751 3.128690 99 1 0 -0.067544 3.133985 3.176976 100 1 0 -0.068565 3.177075 -3.126959 101 1 0 9.984447 -0.023812 3.394567 102 6 0 8.907335 -0.025872 3.585553 103 6 0 8.311222 1.238724 3.000060 104 6 0 8.311980 -1.282642 2.982938 105 1 0 8.754497 -0.033747 4.666210 106 6 0 8.848461 1.831637 1.858179 107 6 0 7.197260 1.853655 3.574116 108 6 0 8.848703 -1.858076 1.831720 109 6 0 7.199186 -1.906279 3.549239 110 6 0 8.312745 2.983128 1.282400 111 1 0 9.727143 1.379510 1.401390 112 6 0 6.633313 3.009770 3.052195 113 8 0 6.682802 1.302890 4.747156

114 6 0 8.312550 -3.000297 1.238513 115 1 0 9.727323 -1.400685 1.380074 116 6 0 6.633742 -3.053477 3.008747 117 8 0 6.686009 -1.374157 4.731345 118 6 0 8.908833 3.585222 0.025684 119 6 0 7.200128 3.550216 1.905653 120 1 0 5.776242 3.477203 3.524477 121 6 0 5.484344 0.676401 4.646121 122 6 0 8.909366 -3.585210 -0.026061 123 6 0 7.198948 -3.575296 1.853201 124 1 0 5.776736 -3.526359 3.475700 125 6 0 5.485529 -0.749399 4.639549 126 1 0 9.985798 3.393417 0.023761 127 1 0 8.756796 4.665988 0.033499 128 6 0 8.312360 3.000183 -1.238995 129 8 0 6.688310 4.732918 1.373713 130 7 0 4.380020 1.389618 4.574202 131 6 0 8.313469 -2.983136 -1.282889 132 1 0 8.757470 -4.665993 -0.033957 133 1 0 9.986307 -3.393267 -0.023901 134 8 0 6.685775 -4.748956 1.302650 135 7 0 4.382602 -1.464513 4.564592 136 6 0 8.848952 1.858127 -1.832137 137 6 0 7.198638 3.574854 -1.853804 138 6 0 5.487782 4.642190 0.748996 139 6 0 3.272814 0.650804 4.516650 140 6 0 8.849306 -1.831657 -1.858603 141 6 0 7.200882 -3.550181 -1.906281 142 6 0 5.487244 -4.648878 0.676218 143 6 0 3.273649 -0.727375 4.513232 144 6 0 8.312658 1.282613 -2.983502 145 1 0 9.727580 1.400928 -1.380312 146 6 0 6.633925 3.053000 -3.009578 147 8 0 6.685066 4.748390 -1.303291 148 6 0 5.486559 4.648231 -0.676772 149 7 0 4.384863 4.568288 1.464211 150 6 0 1.847562 1.126442 4.417974 151 6 0 8.312302 -1.238771 -3.000617 152 1 0 9.727876 -1.379503 -1.401624 153 6 0 6.634378 -3.009820 -3.053005 154 8 0 6.688807 -4.732784 -1.374355 155 6 0 5.488321 -4.642004 -0.749540 156 7 0 4.383048 -4.577509 1.389596 157 6 0 1.848133 -1.203738 4.413265 158 6 0 8.908393 0.025935 -3.585952 159 6 0 7.199895 1.906075 -3.550071 160 1 0 5.776942 3.525705 -3.476742 161 7 0 4.382229 4.576613 -1.389957 162 6 0 3.275895 4.517382 0.727114 163 7 0 1.084756 -0.038500 4.378941 164 8 0 1.451709 2.261940 4.356389 165 6 0 7.198512 -1.853794 -3.574910 166 1 0 5.777367 -3.477238 -3.525408 167 7 0 4.385304 -4.567413 -1.464572 168 6 0 3.275798 -4.520236 0.650886

S56

169 8 0 1.453227 -2.338886 4.345232 170 1 0 8.755833 0.033793 -4.666646 171 1 0 9.985454 0.024059 -3.394680 172 8 0 6.687081 1.373982 -4.732318 173 6 0 3.275049 4.520013 -0.651061 174 6 0 1.850340 4.418945 1.203585 175 1 0 0.067051 -0.039481 4.460238 176 8 0 6.684158 -1.303119 -4.748024 177 6 0 3.276429 -4.516648 -0.727290 178 6 0 1.850699 -4.421786 1.126781 179 6 0 5.486702 0.749071 -4.640604 180 6 0 1.849806 4.421699 -1.126638 181 7 0 1.086966 4.384371 0.038365 182 8 0 1.455399 4.352010 2.338796 183 6 0 5.485667 -0.676724 -4.646941 184 6 0 1.850800 -4.417325 -1.203448 185 7 0 1.087719 -4.382493 -0.038036 186 8 0 1.455313 -4.359278 2.262360 187 7 0 4.383788 1.464104 -4.565034 188 8 0 1.454205 4.358900 -2.262139 189 1 0 0.069360 4.466649 0.039469 190 7 0 4.381494 -1.390057 -4.573967 191 8 0 1.455714 -4.348793 -2.338510 192 1 0 0.070010 -4.463188 -0.038868 193 6 0 3.274986 0.726842 -4.512438 194 6 0 3.274292 -0.651332 -4.515418 195 6 0 1.849546 1.203058 -4.410926 196 6 0 1.849268 -1.127132 -4.414636 197 7 0 1.086368 0.037733 -4.374778 198 8 0 1.454557 2.338186 -4.343180 199 8 0 1.453800 -2.262715 -4.352163 200 1 0 0.068531 0.038700 -4.454124 ---------------------------------------------------------------------

1.1_AAM-1: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.042551 2.192798 -2.973926 2 6 0 -8.738980 3.356854 -2.294358 3 6 0 -9.357873 -0.612724 1.886108 4 6 0 -8.841133 0.417223 2.673365 5 6 0 -9.316622 1.851770 2.520621 6 6 0 -8.589957 2.681035 1.476880 7 6 0 -8.991195 2.707811 0.140535 8 6 0 -8.338380 3.465157 -0.836498 9 6 0 -8.623214 0.926663 -3.057201 10 6 0 -8.567522 -1.545360 -3.696658 11 6 0 -8.163222 -2.380802 -2.497100 12 6 0 -8.927741 -2.334483 -1.328876 13 6 0 -8.619242 -3.075715 -0.191640 14 6 0 -8.961143 -1.945769 2.019545 15 6 0 -9.467603 -3.006144 1.063635 16 6 0 -7.272998 4.265578 -0.416722

17 6 0 -7.495327 3.477064 1.819024 18 6 0 -6.848893 4.290947 0.903830 19 6 0 -6.700337 0.076143 -4.180260 20 6 0 -6.765872 2.348411 -3.518806 21 6 0 -6.078669 1.314026 -4.134542 22 6 0 -7.887521 0.056402 3.628657 23 6 0 -8.051598 -2.244520 3.035778 24 6 0 -7.508867 -1.258568 3.845891 25 6 0 -7.484683 -3.888047 -0.251492 26 6 0 -7.043315 -3.218194 -2.497678 27 6 0 -6.696461 -3.984244 -1.389408 28 1 0 -6.782264 -1.506065 4.611198 29 1 0 -10.096307 -0.366153 1.124530 30 1 0 -9.227597 2.352050 3.487358 31 1 0 -10.377659 1.827252 2.254338 32 1 0 -9.839853 2.096003 -0.160958 33 1 0 -6.008742 4.906593 1.202801 34 1 0 -5.098056 1.470130 -4.569272 35 1 0 -9.621583 0.778042 -2.649272 36 1 0 -9.813922 -1.702258 -1.315227 37 1 0 -5.832668 -4.639937 -1.419077 38 1 0 -10.496379 -2.766849 0.779656 39 1 0 -9.467791 -3.978710 1.559283 40 1 0 -9.658023 -1.462162 -3.709205 41 1 0 -8.254596 -2.048578 -4.613115 42 1 0 -8.492036 4.284895 -2.813161 43 1 0 -9.820744 3.207705 -2.355723 44 8 0 -6.223779 3.626988 -3.505965 45 8 0 -6.612958 5.080733 -1.335730 46 8 0 -6.303963 -3.371152 -3.668834 47 8 0 -6.098522 -0.989069 -4.834544 48 8 0 -7.208987 -4.665879 0.866851 49 8 0 -7.678978 -3.571601 3.255075 50 8 0 -7.011725 3.418141 3.126203 51 8 0 -7.267344 1.059879 4.374573 52 6 0 -5.333318 4.708537 -1.611370 53 6 0 -5.131855 3.869136 -2.746138 54 7 0 -3.952423 3.400388 -3.093251 55 7 0 -4.343944 5.137640 -0.857805 56 6 0 -2.960486 3.837001 -2.314918 57 6 0 -3.146599 4.698338 -1.252916 58 6 0 -1.485785 3.547834 -2.446542 59 6 0 -1.799481 5.057132 -0.689136 60 7 0 -0.885319 4.325950 -1.444202 61 8 0 -0.929086 2.814663 -3.215687 62 1 0 0.110038 4.557019 -1.462439 63 8 0 -1.546865 5.816393 0.213141 64 6 0 -4.969838 -1.504265 -4.296869 65 6 0 -5.070806 -2.797577 -3.709151 66 6 0 -7.968590 -0.154599 -3.648655 67 7 0 -4.021966 -3.458698 -3.265374 68 7 0 -3.840483 -0.834559 -4.381136 69 6 0 -6.385140 -3.842748 2.931408 70 6 0 -6.131857 -4.342781 1.621309 71 6 0 -5.909006 2.627256 3.212439

S57

72 6 0 -6.043989 1.376486 3.869113 73 7 0 -4.916014 -4.528696 1.153939 74 7 0 -5.431001 -3.622664 3.812064 75 7 0 -4.793265 3.006237 2.620081 76 7 0 -5.063352 0.495963 3.934573 77 6 0 -2.794796 -1.507722 -3.911009 78 6 0 -3.942429 0.897569 3.345531 79 6 0 -2.877495 -2.787500 -3.400124 80 6 0 -4.206178 -3.868615 3.345145 81 6 0 -3.963888 -4.272162 2.049331 82 6 0 -3.812617 2.117010 2.710573 83 6 0 -2.446079 2.172284 2.088997 84 6 0 -2.650290 0.143725 3.162837 85 6 0 -1.358627 -1.062760 -3.863839 86 6 0 -1.487683 -3.232167 -3.027713 87 6 0 -2.879115 -3.765561 4.062363 88 6 0 -2.482192 -4.364083 1.844936 89 7 0 -1.824853 1.000963 2.463033 90 7 0 -1.927177 -4.078682 3.073758 91 7 0 -0.668032 -2.172394 -3.368896 92 8 0 -2.384404 -0.983862 3.516983 93 8 0 -1.990131 3.030387 1.361145 94 8 0 -2.653806 -3.505530 5.208755 95 8 0 -1.899079 -4.602567 0.811124 96 8 0 -0.877817 -0.006905 -4.170100 97 8 0 -1.145358 -4.283787 -2.535953 98 1 0 0.333778 -2.102612 -3.175109 99 1 0 -0.911909 -4.071315 3.217911 100 1 0 -0.836849 0.760484 2.154995 101 1 0 10.443000 -3.158498 -0.473880 102 6 0 9.400459 -3.418134 -0.679248 103 6 0 8.591462 -3.255467 0.601138 104 6 0 8.883110 -2.521961 -1.795797 105 1 0 9.366340 -4.460943 -1.000555 106 6 0 8.945491 -2.379949 1.628152 107 6 0 7.395278 -3.955647 0.763735 108 6 0 9.317968 -1.193394 -1.886755 109 6 0 7.920534 -2.933316 -2.725031 110 6 0 8.133794 -2.163922 2.747860 111 1 0 9.875937 -1.820903 1.546700 112 6 0 6.565135 -3.804039 1.864935 113 8 0 7.078971 -4.865523 -0.234447 114 6 0 8.771450 -0.266420 -2.775020 115 1 0 10.102296 -0.862141 -1.207715 116 6 0 7.338938 -2.044084 -3.621494 117 8 0 7.493680 -4.264268 -2.773919 118 6 0 8.501209 -1.142544 3.802880 119 6 0 6.940378 -2.887041 2.836290 120 1 0 5.651197 -4.377832 1.966709 121 6 0 5.983007 -4.610852 -0.980117 122 6 0 9.270661 1.165058 -2.876551 123 6 0 7.739352 -0.720510 -3.598562 124 1 0 6.565446 -2.377157 -4.304213 125 6 0 6.198218 -4.407699 -2.371667 126 1 0 9.590645 -1.052926 3.842677

127 1 0 8.153634 -1.486282 4.778979 128 6 0 7.915774 0.228204 3.518713 129 8 0 6.168324 -2.756120 3.983827 130 7 0 4.793448 -4.561011 -0.426539 131 6 0 8.575414 2.175518 -1.980430 132 1 0 9.174572 1.493040 -3.913943 133 1 0 10.335147 1.169820 -2.623289 134 8 0 7.118931 0.195479 -4.443037 135 7 0 5.213539 -4.299624 -3.238263 136 6 0 8.600622 1.158821 2.737190 137 6 0 6.686113 0.624115 4.047955 138 6 0 4.948458 -2.156420 3.928047 139 6 0 3.813132 -4.400447 -1.311259 140 6 0 9.005880 2.384185 -0.668967 141 6 0 7.514256 2.967344 -2.425001 142 6 0 5.924656 0.670953 -4.005593 143 6 0 4.002290 -4.330388 -2.674223 144 6 0 8.116473 2.444727 2.504631 145 1 0 9.562310 0.876470 2.312133 146 6 0 6.162926 1.896448 3.856319 147 8 0 6.017992 -0.264763 4.881129 148 6 0 4.871687 -0.819510 4.413252 149 7 0 3.885599 -2.839365 3.552213 150 6 0 2.356153 -4.251868 -1.011982 151 6 0 8.413429 3.310479 0.188612 152 1 0 9.837628 1.789443 -0.294398 153 6 0 6.916495 3.934476 -1.625943 154 8 0 7.019854 2.766928 -3.715400 155 6 0 5.858753 2.056572 -3.694009 156 7 0 4.891323 -0.138985 -3.876985 157 6 0 2.639851 -4.269634 -3.327777 158 6 0 8.862878 3.428885 1.629002 159 6 0 6.897317 2.788570 3.090617 160 1 0 5.224332 2.188630 4.316059 161 7 0 3.742280 -0.149465 4.499547 162 6 0 2.744184 -2.155941 3.666851 163 7 0 1.736117 -4.250972 -2.249781 164 8 0 1.843211 -4.109114 0.073005 165 6 0 7.364577 4.080334 -0.321167 166 1 0 6.099146 4.538028 -2.005096 167 7 0 4.747019 2.652313 -3.315241 168 6 0 3.778811 0.476732 -3.483941 169 8 0 2.355413 -4.259407 -4.491507 170 1 0 8.694590 4.445731 1.987221 171 1 0 9.934308 3.216657 1.685311 172 8 0 6.480195 4.109637 2.963382 173 6 0 2.676507 -0.850179 4.115175 174 6 0 1.332886 -2.646830 3.444543 175 1 0 0.718349 -4.324705 -2.359599 176 8 0 6.796287 5.054027 0.493486 177 6 0 3.704188 1.832876 -3.240019 178 6 0 2.429743 -0.122927 -3.180027 179 6 0 5.355447 4.373611 2.258938 180 6 0 1.227548 -0.437663 4.189726 181 7 0 0.525116 -1.581149 3.785385

S58

182 8 0 0.967859 -3.745609 3.090409 183 6 0 5.522374 4.870353 0.932051 184 6 0 2.320749 2.146774 -2.743913 185 7 0 1.627712 0.956895 -2.838842 186 8 0 2.116966 -1.290358 -3.205064 187 7 0 4.178328 4.240746 2.833431 188 8 0 0.747926 0.599861 4.548761 189 1 0 -0.491708 -1.569119 3.688374 190 7 0 4.507304 5.223943 0.171362 191 8 0 1.923301 3.189571 -2.271697 192 1 0 0.665853 0.826884 -2.518720 193 6 0 3.163205 4.627059 2.061930 194 6 0 3.322535 5.102299 0.775119 195 6 0 1.695675 4.670544 2.415654 196 6 0 1.959473 5.429320 0.223770 197 7 0 1.086129 5.210971 1.276586 198 8 0 1.153424 4.337060 3.430428 199 8 0 1.661762 5.769589 -0.896539 200 1 0 0.083991 5.387010 1.186234 201 8 0 0.012792 -0.300457 -1.123326 202 6 0 -0.783744 -1.107394 -0.635328 203 6 0 -2.241732 -0.772470 -0.549838 204 7 0 -0.387781 -2.298153 -0.172247 205 6 0 -2.588221 0.576239 -0.634531 206 6 0 -3.247124 -1.730822 -0.371729 207 1 0 0.591182 -2.544306 -0.224682 208 1 0 -0.997061 -3.008083 0.213016 209 6 0 -3.913095 0.972705 -0.482642 210 1 0 -1.794241 1.304163 -0.778731 211 6 0 -4.570634 -1.326217 -0.244220 212 1 0 -3.013914 -2.795026 -0.357632 213 6 0 -4.921187 0.028884 -0.275317 214 1 0 -4.171156 2.031575 -0.495607 215 1 0 -5.348893 -2.072227 -0.104744 216 8 0 0.589019 0.436212 1.665992 217 6 0 1.207896 1.133646 0.849084 218 6 0 2.584485 0.720005 0.477024 219 7 0 0.730323 2.279721 0.343151 220 6 0 3.558162 1.638865 0.094392 221 6 0 2.918916 -0.627365 0.643432 222 1 0 1.125684 2.669915 -0.505545 223 1 0 -0.201712 2.584676 0.616652 224 6 0 4.865740 1.212384 -0.114703 225 1 0 3.307647 2.687084 -0.037863 226 6 0 4.222315 -1.046011 0.438263 227 1 0 2.141931 -1.324630 0.944886 228 6 0 5.210097 -0.125987 0.059336 229 1 0 5.632566 1.927621 -0.404892 230 1 0 4.484270 -2.094289 0.579321 231 6 0 6.611929 -0.590033 -0.167060 232 1 0 6.655041 -1.262190 -1.030978 233 1 0 7.289337 0.248370 -0.347431 234 1 0 6.972548 -1.141681 0.701866 235 6 0 -6.348474 0.449394 -0.063395 236 1 0 -7.010623 0.005013 -0.817391

237 1 0 -6.707883 0.113889 0.917389 238 1 0 -6.452843 1.537312 -0.114222 ---------------------------------------------------------------------

1.1_AAM-2: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.992815 1.928738 -3.230479 2 6 0 -8.553461 3.208172 -2.639964 3 6 0 -9.409617 -0.137364 1.998384 4 6 0 -8.860983 0.968896 2.648476 5 6 0 -9.278766 2.391666 2.309782 6 6 0 -8.480611 3.038363 1.190115 7 6 0 -8.851786 2.896324 -0.147587 8 6 0 -8.120117 3.438610 -1.206438 9 6 0 -8.670715 0.713135 -3.153100 10 6 0 -8.888400 -1.787410 -3.501993 11 6 0 -8.483216 -2.452996 -2.200179 12 6 0 -9.203183 -2.268191 -1.019350 13 6 0 -8.817557 -2.844167 0.191932 14 6 0 -9.035197 -1.454803 2.282498 15 6 0 -9.592877 -2.611836 1.475674 16 6 0 -6.981100 4.183139 -0.883785 17 6 0 -7.333753 3.793340 1.443939 18 6 0 -6.586424 4.380232 0.431821 19 6 0 -6.956058 -0.387568 -4.391093 20 6 0 -6.753617 1.923250 -3.873350 21 6 0 -6.233007 0.794055 -4.481637 22 6 0 -7.908487 0.705023 3.636327 23 6 0 -8.103954 -1.647711 3.305798 24 6 0 -7.539393 -0.581944 3.992792 25 6 0 -7.665696 -3.635048 0.186144 26 6 0 -7.348449 -3.265485 -2.138560 27 6 0 -6.933556 -3.882522 -0.967182 28 1 0 -6.807449 -0.751914 4.774091 29 1 0 -10.150662 0.031756 1.218593 30 1 0 -9.193857 3.006730 3.208115 31 1 0 -10.331704 2.375532 2.012797 32 1 0 -9.746914 2.321589 -0.379498 33 1 0 -5.707307 4.970997 0.663075 34 1 0 -5.290754 0.832785 -5.016985 35 1 0 -9.630788 0.679530 -2.640370 36 1 0 -10.101002 -1.653313 -1.044052 37 1 0 -6.056095 -4.519507 -0.949259 38 1 0 -10.634386 -2.395229 1.221002 39 1 0 -9.572825 -3.519117 2.082389 40 1 0 -9.966376 -1.603613 -3.484545 41 1 0 -8.669497 -2.455762 -4.336813 42 1 0 -8.240045 4.055518 -3.252939 43 1 0 -9.645591 3.154940 -2.669292 44 8 0 -6.074182 3.129860 -3.955148 45 8 0 -6.248012 4.800285 -1.897254 46 8 0 -6.685618 -3.516197 -3.332754

S59

47 8 0 -6.470346 -1.515500 -5.052736 48 8 0 -7.314531 -4.246436 1.380710 49 8 0 -7.728427 -2.943545 3.667785 50 8 0 -6.922904 3.953483 2.767649 51 8 0 -7.304752 1.784372 4.282310 52 6 0 -5.028458 4.254766 -2.161437 53 6 0 -4.957923 3.286880 -3.204050 54 7 0 -3.860493 2.619450 -3.490937 55 7 0 -3.968151 4.652206 -1.489413 56 6 0 -2.805287 3.000613 -2.771505 57 6 0 -2.845877 4.020424 -1.840626 58 6 0 -1.387182 2.494564 -2.870611 59 6 0 -1.437009 4.294684 -1.378749 60 7 0 -0.664326 3.325573 -2.003144 61 8 0 -0.942033 1.606170 -3.541477 62 1 0 0.353520 3.279104 -1.949359 63 8 0 -1.047412 5.184334 -0.661983 64 6 0 -5.318706 -2.015780 -4.536249 65 6 0 -5.439537 -3.030592 -3.540193 66 6 0 -8.165498 -0.470115 -3.699642 67 7 0 -4.403125 -3.538107 -2.910351 68 7 0 -4.160749 -1.565318 -4.966295 69 6 0 -6.441996 -3.246891 3.333882 70 6 0 -6.215289 -3.819850 2.049883 71 6 0 -5.834008 3.197344 3.067586 72 6 0 -6.039840 2.030367 3.852620 73 7 0 -5.010294 -3.989376 1.547748 74 7 0 -5.468539 -2.987809 4.179926 75 7 0 -4.661224 3.521631 2.562801 76 7 0 -5.076553 1.170250 4.118671 77 6 0 -3.115396 -2.123268 -4.353599 78 6 0 -3.902244 1.507934 3.595257 79 6 0 -3.237980 -3.049009 -3.340771 80 6 0 -4.253275 -3.238303 3.689528 81 6 0 -4.032729 -3.663119 2.395009 82 6 0 -3.699990 2.651099 2.850675 83 6 0 -2.292173 2.622766 2.328154 84 6 0 -2.618989 0.722196 3.593110 85 6 0 -1.648430 -1.910304 -4.635034 86 6 0 -1.862795 -3.434110 -2.881662 87 6 0 -2.916925 -3.116527 4.381355 88 6 0 -2.545212 -3.695377 2.153391 89 7 0 -1.728022 1.475759 2.854581 90 7 0 -1.978817 -3.390432 3.373049 91 7 0 -0.993663 -2.724289 -3.685956 92 8 0 -2.408729 -0.356530 4.100027 93 8 0 -1.769447 3.393825 1.555420 94 8 0 -2.676686 -2.875974 5.529909 95 8 0 -1.969751 -3.910934 1.110676 96 8 0 -1.125306 -1.243558 -5.478173 97 8 0 -1.578647 -4.199163 -1.986055 98 1 0 0.011207 -2.894994 -3.703224 99 1 0 -0.965484 -3.369008 3.536561 100 1 0 -0.771578 1.142764 2.571136 101 1 0 10.055850 -3.846143 -0.077348

102 6 0 8.983817 -4.001941 -0.229042 103 6 0 8.236182 -3.516671 1.003550 104 6 0 8.550220 -3.251574 -1.477491 105 1 0 8.809470 -5.070872 -0.364571 106 6 0 8.717408 -2.497730 1.828336 107 6 0 6.987753 -4.051500 1.324931 108 6 0 9.134761 -2.020442 -1.799781 109 6 0 7.514638 -3.698518 -2.305349 110 6 0 7.980783 -1.998064 2.904884 111 1 0 9.692769 -2.063181 1.614910 112 6 0 6.225977 -3.612119 2.399479 113 8 0 6.538614 -5.105876 0.538581 114 6 0 8.672636 -1.200628 -2.831079 115 1 0 9.968599 -1.672805 -1.191803 116 6 0 7.032067 -2.927885 -3.353144 117 8 0 6.910328 -4.937513 -2.079773 118 6 0 8.465104 -0.846239 3.758440 119 6 0 6.735992 -2.573512 3.162918 120 1 0 5.269640 -4.064020 2.638016 121 6 0 5.442197 -4.873313 -0.218171 122 6 0 9.313752 0.136086 -3.171859 123 6 0 7.585185 -1.678292 -3.564224 124 1 0 6.199455 -3.274273 -3.953676 125 6 0 5.627301 -4.845690 -1.627150 126 1 0 9.558758 -0.841558 3.761856 127 1 0 8.123186 -0.985882 4.785667 128 6 0 7.986404 0.500357 3.249122 129 8 0 6.068492 -2.140486 4.296517 130 7 0 4.271524 -4.690125 0.354035 131 6 0 8.781958 1.364267 -2.447064 132 1 0 9.211109 0.300913 -4.246898 133 1 0 10.382600 0.059543 -2.949729 134 8 0 7.002872 -0.837791 -4.512263 135 7 0 4.626339 -4.715098 -2.475548 136 6 0 8.761005 1.208263 2.331611 137 6 0 6.810052 1.110878 3.695148 138 6 0 4.875892 -1.502014 4.204499 139 6 0 3.276481 -4.539014 -0.514639 140 6 0 9.292186 1.746778 -1.203014 141 6 0 7.800738 2.192735 -2.999599 142 6 0 5.908659 -0.196862 -4.024448 143 6 0 3.436500 -4.581890 -1.885717 144 6 0 8.437081 2.488281 1.890853 145 1 0 9.683918 0.754897 1.973560 146 6 0 6.441748 2.389249 3.286255 147 8 0 6.077168 0.491300 4.701114 148 6 0 4.880770 -0.094282 4.433596 149 7 0 3.771502 -2.200291 4.045890 150 6 0 1.832119 -4.276476 -0.200266 151 6 0 8.855862 2.882932 -0.521321 152 1 0 10.053229 1.121757 -0.738239 153 6 0 7.375858 3.364883 -2.389777 154 8 0 7.171857 1.810117 -4.188554 155 6 0 5.977820 1.215761 -3.910427 156 7 0 4.868565 -0.893903 -3.606805

S60

157 6 0 2.068509 -4.421341 -2.511601 158 6 0 9.318359 3.198200 0.884408 159 6 0 7.270464 3.065233 2.399129 160 1 0 5.553066 2.862733 3.691756 161 7 0 3.774293 0.613186 4.537746 162 6 0 2.663183 -1.469359 4.160465 163 7 0 1.194886 -4.346001 -1.431725 164 8 0 1.328625 -4.006267 0.859978 165 6 0 7.905535 3.687871 -1.151647 166 1 0 6.620394 3.987373 -2.854731 167 7 0 4.983547 1.945094 -3.440351 168 6 0 3.884098 -0.146760 -3.123263 169 8 0 1.755293 -4.348531 -3.673413 170 1 0 9.287353 4.275540 1.053433 171 1 0 10.349562 2.857096 1.011974 172 8 0 7.019237 4.399564 2.085317 173 6 0 2.661578 -0.111199 4.409659 174 6 0 1.238145 -1.951871 4.140522 175 1 0 0.177143 -4.280783 -1.545597 176 8 0 7.506907 4.853966 -0.508051 177 6 0 3.927545 1.233930 -3.064094 178 6 0 2.615869 -0.594504 -2.451917 179 6 0 5.960296 4.693659 1.291864 180 6 0 1.231273 0.328312 4.614408 181 7 0 0.482847 -0.851752 4.485894 182 8 0 0.837842 -3.066306 3.890169 183 6 0 6.214333 4.919232 -0.093899 184 6 0 2.671542 1.705923 -2.377118 185 7 0 1.949555 0.567075 -2.118744 186 8 0 2.243475 -1.718162 -2.193401 187 7 0 4.761879 4.812382 1.822854 188 8 0 0.796596 1.416436 4.867815 189 1 0 -0.538869 -0.844703 4.486605 190 7 0 5.265863 5.216011 -0.957311 191 8 0 2.361175 2.838689 -2.058877 192 1 0 1.024620 0.530551 -1.599386 193 6 0 3.816907 5.139700 0.940682 194 6 0 4.054254 5.314291 -0.408805 195 6 0 2.338976 5.290998 1.196659 196 6 0 2.740063 5.594835 -1.097434 197 7 0 1.790733 5.498451 -0.073112 198 8 0 1.747064 5.226565 2.237878 199 8 0 2.528187 5.841869 -2.251618 200 1 0 0.788681 5.624713 -0.229362 201 8 0 -0.308956 0.418444 -0.887936 202 6 0 -0.942148 -0.588616 -0.530548 203 6 0 -2.409885 -0.443257 -0.336723 204 7 0 -0.368848 -1.783796 -0.356617 205 6 0 -2.894832 0.862413 -0.210325 206 6 0 -3.299646 -1.514949 -0.370236 207 1 0 0.621012 -1.859427 -0.561390 208 1 0 -0.824096 -2.560320 0.117429 209 6 0 -4.256193 1.100237 -0.099437 210 1 0 -2.175543 1.675394 -0.192705 211 6 0 -4.664386 -1.264108 -0.268024

212 1 0 -2.953868 -2.540918 -0.478372 213 6 0 -5.160742 0.031563 -0.129800 214 1 0 -4.627880 2.120409 0.010243 215 1 0 -5.356197 -2.097907 -0.298085 216 8 0 0.647168 0.615366 2.004801 217 6 0 1.370585 1.316100 1.279583 218 6 0 2.730241 0.820221 0.927334 219 7 0 1.006327 2.505810 0.791253 220 6 0 3.751180 1.687029 0.540272 221 6 0 2.969694 -0.554413 0.984887 222 1 0 1.540485 2.933281 0.047128 223 1 0 0.096832 2.901277 1.025236 224 6 0 4.984875 1.183482 0.152586 225 1 0 3.576615 2.755436 0.522513 226 6 0 4.211087 -1.052050 0.608077 227 1 0 2.170446 -1.222361 1.298197 228 6 0 5.222865 -0.192137 0.164448 229 1 0 5.775625 1.857578 -0.176616 230 1 0 4.394689 -2.123326 0.641298 231 6 0 6.540608 -0.723636 -0.305885 232 1 0 7.012693 -0.020796 -0.997286 233 1 0 7.228298 -0.867807 0.533492 234 1 0 6.421269 -1.686962 -0.811775 235 6 0 -6.636306 0.276694 -0.031730 236 1 0 -7.173515 -0.632021 0.253166 237 1 0 -6.851774 1.051514 0.709188 238 1 0 -7.040474 0.621243 -0.991170 ---------------------------------------------------------------------

1.1_AAM-3: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.269181 0.014862 3.227332 2 6 0 -8.812212 -1.367451 3.548352 3 6 0 -8.789250 -2.037996 -2.174571 4 6 0 -8.184613 -3.260038 -1.871973 5 6 0 -8.719206 -4.129717 -0.748313 6 6 0 -8.149295 -3.766975 0.614691 7 6 0 -8.746723 -2.821504 1.450784 8 6 0 -8.209482 -2.463469 2.691861 9 6 0 -8.877596 0.806314 2.257265 10 6 0 -9.192721 2.873072 0.875658 11 6 0 -8.605427 2.601854 -0.491499 12 6 0 -9.042707 1.560691 -1.305726 13 6 0 -8.472804 1.302813 -2.553641 14 6 0 -8.284524 -1.153295 -3.126670 15 6 0 -8.969899 0.165506 -3.422476 16 6 0 -7.066441 -3.142397 3.114409 17 6 0 -6.970979 -4.360448 1.074999 18 6 0 -6.432879 -4.092795 2.324497 19 6 0 -7.369585 2.619085 2.659600 20 6 0 -7.179085 0.576101 3.897846 21 6 0 -6.736935 1.872942 3.652035

S61

22 6 0 -7.055956 -3.606544 -2.618605 23 6 0 -7.116893 -1.530823 -3.795928 24 6 0 -6.508432 -2.759254 -3.577078 25 6 0 -7.436882 2.140234 -2.970122 26 6 0 -7.563311 3.399029 -0.962950 27 6 0 -6.965562 3.193982 -2.196981 28 1 0 -5.624788 -3.048023 -4.135807 29 1 0 -9.690196 -1.756958 -1.631129 30 1 0 -8.495923 -5.176777 -0.961291 31 1 0 -9.806636 -4.017007 -0.708745 32 1 0 -9.657684 -2.328110 1.115745 33 1 0 -5.535782 -4.596831 2.665344 34 1 0 -5.906943 2.292622 4.211405 35 1 0 -9.741425 0.406175 1.729158 36 1 0 -9.866057 0.933939 -0.966579 37 1 0 -6.169715 3.840500 -2.551139 38 1 0 -10.043555 0.041473 -3.253631 39 1 0 -8.819645 0.420913 -4.472933 40 1 0 -10.242219 2.565532 0.882925 41 1 0 -9.147568 3.941428 1.091555 42 1 0 -8.629134 -1.591032 4.600870 43 1 0 -9.894360 -1.351209 3.389382 44 8 0 -6.552428 -0.205664 4.870527 45 8 0 -6.568506 -2.863640 4.389535 46 8 0 -7.219133 4.479609 -0.168482 47 8 0 -7.002656 3.946169 2.462672 48 8 0 -6.908172 1.933782 -4.244267 49 8 0 -6.618188 -0.674746 -4.772871 50 8 0 -6.346816 -5.281513 0.239573 51 8 0 -6.456315 -4.849403 -2.395717 52 6 0 -5.373219 -2.220242 4.387018 53 6 0 -5.382285 -0.799173 4.530131 54 7 0 -4.297171 -0.071679 4.368430 55 7 0 -4.269361 -2.919624 4.224483 56 6 0 -3.201230 -0.794559 4.146223 57 6 0 -3.171775 -2.172184 4.129527 58 6 0 -1.821431 -0.292508 3.861886 59 6 0 -1.741290 -2.614924 3.936477 60 7 0 -1.027564 -1.411116 3.771396 61 8 0 -1.481224 0.864328 3.719253 62 1 0 -0.010472 -1.364554 3.642277 63 8 0 -1.277892 -3.717731 3.917606 64 6 0 -5.872835 4.292497 1.777782 65 6 0 -5.982081 4.547411 0.379588 66 6 0 -8.457597 2.099690 1.948636 67 7 0 -4.972990 4.947577 -0.364321 68 7 0 -4.757836 4.516499 2.443802 69 6 0 -5.493105 0.037626 -4.501534 70 6 0 -5.647371 1.436005 -4.268048 71 6 0 -5.201568 -4.889579 -0.369658 72 6 0 -5.243729 -4.759562 -1.789318 73 7 0 -4.630070 2.248213 -4.075952 74 7 0 -4.317650 -0.555571 -4.499580 75 7 0 -4.109059 -4.673046 0.332882 76 7 0 -4.173220 -4.522974 -2.516092

77 6 0 -3.752919 4.964772 1.685499 78 6 0 -3.063270 -4.371727 -1.795486 79 6 0 -3.846683 5.142958 0.318825 80 6 0 -3.297104 0.280700 -4.293890 81 6 0 -3.446895 1.638546 -4.104066 82 6 0 -3.040832 -4.401277 -0.417684 83 6 0 -1.640408 -4.083801 0.034524 84 6 0 -1.673164 -4.083274 -2.292495 85 6 0 -2.371840 5.390745 2.127354 86 6 0 -2.523052 5.658964 -0.197722 87 6 0 -1.835744 -0.061755 -4.165025 88 6 0 -2.083604 2.249690 -3.887209 89 7 0 -0.905855 -3.943018 -1.131955 90 7 0 -1.201882 1.157046 -3.951362 91 7 0 -1.736714 5.786671 0.948655 92 8 0 -1.295448 -3.962399 -3.426867 93 8 0 -1.237013 -3.956573 1.164911 94 8 0 -1.336722 -1.159168 -4.202070 95 8 0 -1.800101 3.394779 -3.675238 96 8 0 -1.914471 5.396899 3.237857 97 8 0 -2.207024 5.929399 -1.323687 98 1 0 -0.738964 5.979735 0.877796 99 1 0 -0.189273 1.280170 -3.949001 100 1 0 0.110043 -3.834763 -1.114061 101 1 0 9.825302 3.201143 -1.556410 102 6 0 8.738700 3.290975 -1.642714 103 6 0 8.198845 2.113133 -2.423610 104 6 0 8.147456 3.333755 -0.249356 105 1 0 8.513088 4.219273 -2.170046 106 6 0 8.853884 0.883555 -2.510766 107 6 0 6.967545 2.248328 -3.066540 108 6 0 8.715113 2.530380 0.738795 109 6 0 7.045851 4.116081 0.116507 110 6 0 8.315820 -0.195635 -3.217718 111 1 0 9.820413 0.765944 -2.023432 112 6 0 6.394878 1.220555 -3.794765 113 8 0 6.407846 3.514925 -3.037196 114 6 0 8.257094 2.474738 2.054039 115 1 0 9.571945 1.915508 0.466601 116 6 0 6.572491 4.123032 1.422734 117 8 0 6.433720 4.958093 -0.808911 118 6 0 9.015476 -1.546091 -3.325179 119 6 0 7.088959 0.018905 -3.848233 120 1 0 5.449887 1.350795 -4.308506 121 6 0 5.205781 3.755107 -2.464235 122 6 0 8.959285 1.572575 3.052973 123 6 0 7.177881 3.305582 2.370669 124 1 0 5.728886 4.748948 1.696587 125 6 0 5.216959 4.569178 -1.293371 126 1 0 10.092556 -1.389889 -3.214821 127 1 0 8.834575 -1.964121 -4.317565 128 6 0 8.557150 -2.535752 -2.266065 129 8 0 6.594371 -1.028705 -4.615581 130 7 0 4.098128 3.338816 -3.037986 131 6 0 8.485110 0.129474 3.050304

S62

132 1 0 8.827978 1.982405 4.056726 133 1 0 10.028907 1.584371 2.823773 134 8 0 6.660624 3.313537 3.669595 135 7 0 4.113722 5.002786 -0.718086 136 6 0 9.169410 -2.556658 -1.004740 137 6 0 7.466716 -3.391382 -2.455725 138 6 0 5.464874 -1.622088 -4.177225 139 6 0 2.992961 3.778920 -2.436123 140 6 0 9.108342 -0.892381 2.335199 141 6 0 7.381477 -0.227794 3.826434 142 6 0 5.490664 2.617633 3.729926 143 6 0 2.992687 4.597526 -1.324745 144 6 0 8.682976 -3.305004 0.067331 145 1 0 10.037981 -1.919871 -0.844004 146 6 0 6.953084 -4.166716 -1.423899 147 8 0 6.848874 -3.485564 -3.703117 148 6 0 5.587165 -2.973059 -3.745436 149 7 0 4.325677 -0.967872 -4.179074 150 6 0 1.567389 3.530847 -2.855068 151 6 0 8.669849 -2.224521 2.368908 152 1 0 9.962036 -0.645482 1.706085 153 6 0 6.952718 -1.533882 3.958515 154 8 0 6.752771 0.790873 4.527096 155 6 0 5.565809 1.233560 4.052226 156 7 0 4.360811 3.221171 3.430951 157 6 0 1.549491 4.918961 -0.983971 158 6 0 9.302208 -3.265254 1.458174 159 6 0 7.540190 -4.070620 -0.176060 160 1 0 6.087825 -4.799096 -1.586797 161 7 0 4.551845 -3.708051 -3.396538 162 6 0 3.295085 -1.717494 -3.799937 163 7 0 0.803576 4.288881 -1.983044 164 8 0 1.185349 2.810373 -3.744426 165 6 0 7.606834 -2.519564 3.227834 166 1 0 6.113004 -1.785199 4.595802 167 7 0 4.542729 0.415401 3.929334 168 6 0 3.313777 2.398818 3.391893 169 8 0 1.125695 5.592512 -0.082159 170 1 0 9.207645 -4.251125 1.918216 171 1 0 10.367923 -3.040001 1.356901 172 8 0 6.998058 -4.767910 0.893375 173 6 0 3.389953 -3.049690 -3.456924 174 6 0 1.867431 -1.280901 -3.670120 175 1 0 -0.215852 4.241476 -1.946300 176 8 0 7.138999 -3.832648 3.363370 177 6 0 3.419819 1.034126 3.573218 178 6 0 1.869013 2.733033 3.122781 179 6 0 5.844107 -4.305172 1.429362 180 6 0 1.997600 -3.555068 -3.168796 181 7 0 1.172603 -2.423257 -3.315962 182 8 0 1.434665 -0.158256 -3.795347 183 6 0 5.898684 -3.971353 2.812852 184 6 0 2.070309 0.421737 3.346342 185 7 0 1.231138 1.482080 3.118889 186 8 0 1.338166 3.798731 2.986692

187 7 0 4.743090 -4.200304 0.717365 188 8 0 1.634463 -4.657539 -2.867136 189 1 0 0.158869 -2.495590 -3.409760 190 7 0 4.824525 -3.730573 3.530864 191 8 0 1.771891 -0.755673 3.363049 192 1 0 0.224524 1.367727 3.023195 193 6 0 3.670831 -3.883002 1.447762 194 6 0 3.694670 -3.732928 2.818225 195 6 0 2.256886 -3.680921 0.973025 196 6 0 2.275955 -3.558847 3.302269 197 7 0 1.506827 -3.561493 2.123160 198 8 0 1.867367 -3.616352 -0.174348 199 8 0 1.861301 -3.455563 4.420183 200 1 0 0.486483 -3.559799 2.113384 201 1 0 -1.687673 2.424744 2.459012 202 7 0 -1.343225 2.851662 1.610189 203 6 0 -1.873699 2.584393 0.409797 204 1 0 -0.488419 3.402380 1.642248 205 6 0 -3.013440 1.620183 0.344967 206 8 0 -1.465023 3.102010 -0.635669 207 6 0 -3.925897 1.419374 1.382568 208 6 0 -3.163577 0.919317 -0.851416 209 6 0 -4.985046 0.543095 1.186397 210 1 0 -3.828728 1.940933 2.333452 211 6 0 -4.209069 0.024669 -1.024618 212 1 0 -2.425284 1.075950 -1.628579 213 6 0 -5.143148 -0.158202 -0.006907 214 1 0 -5.714775 0.385085 1.969875 215 1 0 -4.300810 -0.551497 -1.942221 216 1 0 -0.277532 1.755253 -1.318348 217 7 0 0.534075 1.156964 -1.183609 218 6 0 1.445148 1.625461 -0.300657 219 1 0 0.840446 0.589129 -1.964058 220 6 0 2.759216 0.925149 -0.247544 221 8 0 1.247070 2.593346 0.430795 222 6 0 3.842753 1.674322 0.217616 223 6 0 2.933097 -0.406250 -0.626106 224 6 0 5.104048 1.104268 0.266816 225 1 0 3.671757 2.700330 0.534108 226 6 0 4.199817 -0.975505 -0.563463 227 1 0 2.079903 -1.011327 -0.927046 228 6 0 5.291000 -0.220905 -0.124784 229 1 0 5.961928 1.676720 0.610085 230 1 0 4.346342 -2.020146 -0.840544 231 6 0 -6.293286 -1.103959 -0.150393 232 1 0 -6.340342 -1.773077 0.713625 233 1 0 -7.246829 -0.562713 -0.196539 234 1 0 -6.200438 -1.702429 -1.058616 235 6 0 6.642862 -0.839688 -0.019476 236 1 0 7.437688 -0.087500 -0.067837 237 1 0 6.739217 -1.366320 0.936116 238 1 0 6.791579 -1.558687 -0.821808 ---------------------------------------------------------------------

1.1_CCM-1: M06-2X/6-31G(d,p):

S63

--------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.291056 1.640102 -3.014334 2 6 0 8.904277 0.396981 -3.638194 3 6 0 8.833300 -1.643353 1.701980 4 6 0 8.370048 -2.775680 1.038009 5 6 0 9.094159 -3.325174 -0.176094 6 6 0 8.539460 -2.765079 -1.468759 7 6 0 8.971850 -1.536863 -1.977021 8 6 0 8.403695 -0.936900 -3.103179 9 6 0 8.828288 2.236251 -1.872642 10 6 0 8.839966 3.878434 0.048008 11 6 0 8.216793 3.179373 1.243512 12 6 0 8.766699 2.033201 1.817715 13 6 0 8.165448 1.378198 2.893713 14 6 0 8.209967 -1.123547 2.836638 15 6 0 8.754812 0.122752 3.500789 16 6 0 7.365138 -1.636574 -3.724025 17 6 0 7.543176 -3.438236 -2.176725 18 6 0 6.950775 -2.890842 -3.304272 19 6 0 7.160387 3.944280 -1.883183 20 6 0 7.161435 2.250412 -3.562120 21 6 0 6.605921 3.405754 -3.036211 22 6 0 7.219496 -3.383578 1.546980 23 6 0 7.079458 -1.790733 3.314690 24 6 0 6.574243 -2.924012 2.686979 25 6 0 6.972691 1.906474 3.391520 26 6 0 7.035405 3.665354 1.804177 27 6 0 6.396435 3.056136 2.874516 28 1 0 5.701334 -3.434078 3.081408 29 1 0 9.732517 -1.152603 1.333277 30 1 0 9.014350 -4.413722 -0.187289 31 1 0 10.152821 -3.061680 -0.097731 32 1 0 9.775103 -1.015590 -1.458696 33 1 0 6.153433 -3.411016 -3.821816 34 1 0 5.731229 3.858991 -3.488090 35 1 0 9.708109 1.785558 -1.416039 36 1 0 9.700714 1.640064 1.419542 37 1 0 5.485462 3.464130 3.297049 38 1 0 9.840976 0.142035 3.373613 39 1 0 8.535632 0.095826 4.569619 40 1 0 9.919209 3.701030 0.056896 41 1 0 8.670710 4.953979 0.125729 42 1 0 8.731217 0.426061 -4.716248 43 1 0 9.985437 0.437117 -3.474286 44 8 0 6.539899 1.640117 -4.654452 45 8 0 6.674863 -1.029944 -4.777540 46 8 0 6.538200 4.848510 1.271516 47 8 0 6.589037 5.105970 -1.364521 48 8 0 6.428631 1.295462 4.510976 49 8 0 6.509617 -1.364363 4.507848 50 8 0 7.128221 -4.696572 -1.737522 51 8 0 6.780934 -4.539850 0.910509

52 6 0 5.509543 -0.478783 -4.344974 53 6 0 5.441029 0.939197 -4.276311 54 7 0 4.396183 1.580523 -3.791212 55 7 0 4.532579 -1.260579 -3.926840 56 6 0 3.421242 0.777975 -3.383051 57 6 0 3.485997 -0.598017 -3.445705 58 6 0 2.131365 1.158487 -2.718086 59 6 0 2.233687 -1.148972 -2.821935 60 7 0 1.488200 -0.036748 -2.467764 61 8 0 1.735686 2.266191 -2.434346 62 1 0 0.616994 -0.127386 -1.940675 63 8 0 1.926123 -2.305509 -2.647514 64 6 0 5.366852 4.955218 -0.779744 65 6 0 5.350175 4.774116 0.632076 66 6 0 8.273661 3.366124 -1.263068 67 7 0 4.248460 4.562131 1.316471 68 7 0 4.267077 4.999458 -1.505593 69 6 0 5.283556 -0.774415 4.471524 70 6 0 5.238402 0.649172 4.430472 71 6 0 5.854245 -4.709548 -1.258588 72 6 0 5.670255 -4.492441 0.138266 73 7 0 4.112886 1.332218 4.435533 74 7 0 4.203760 -1.518485 4.573550 75 7 0 4.853068 -4.900087 -2.089984 76 7 0 4.482198 -4.313772 0.678292 77 6 0 3.148661 4.825697 -0.794030 78 6 0 3.479017 -4.461912 -0.188096 79 6 0 3.152114 4.584698 0.565608 80 6 0 3.072819 -0.812286 4.617106 81 6 0 3.025136 0.565185 4.528548 82 6 0 3.655892 -4.803447 -1.513436 83 6 0 2.302755 -5.040122 -2.131681 84 6 0 2.003169 -4.338329 0.067392 85 6 0 1.707837 4.829799 -1.257321 86 6 0 1.747248 4.328952 1.023244 87 6 0 1.673565 -1.328965 4.826575 88 6 0 1.579042 0.999490 4.641355 89 7 0 1.396489 -4.764207 -1.092717 90 7 0 0.882715 -0.183515 4.881742 91 7 0 0.973116 4.498613 -0.108436 92 8 0 1.452989 -3.917580 1.064093 93 8 0 2.022831 -5.404620 -3.237076 94 8 0 1.312187 -2.471893 4.936706 95 8 0 1.114296 2.104423 4.542274 96 8 0 1.250012 5.070692 -2.339090 97 8 0 1.388677 3.999789 2.128034 98 1 0 -0.043367 4.403377 -0.109751 99 1 0 -0.134528 -0.255093 4.890552 100 1 0 0.387461 -4.926839 -1.192913 101 1 0 -10.190582 2.402536 2.166218 102 6 0 -9.117802 2.540599 2.329645 103 6 0 -8.502903 1.200451 2.701413 104 6 0 -8.505249 3.124283 1.068882 105 1 0 -8.987933 3.240973 3.156837 106 6 0 -9.045394 -0.022551 2.297770

S64

107 6 0 -7.331755 1.157388 3.458959 108 6 0 -8.990370 2.735996 -0.186380 109 6 0 -7.421488 4.008138 1.087365 110 6 0 -8.443876 -1.238530 2.625045 111 1 0 -9.963019 -0.026332 1.712233 112 6 0 -6.704256 -0.023417 3.830684 113 8 0 -6.835495 2.377949 3.896937 114 6 0 -8.405554 3.138223 -1.385454 115 1 0 -9.853434 2.073109 -0.221432 116 6 0 -6.802744 4.435355 -0.081526 117 8 0 -6.915562 4.486991 2.298455 118 6 0 -8.955267 -2.584066 2.156663 119 6 0 -7.280283 -1.204102 3.393486 120 1 0 -5.806326 -0.021805 4.436375 121 6 0 -5.655559 2.793579 3.387645 122 6 0 -8.920173 2.699165 -2.746542 123 6 0 -7.283347 3.962036 -1.288845 124 1 0 -5.945809 5.097802 -0.042114 125 6 0 -5.685922 3.982825 2.606264 126 1 0 -10.023721 -2.507791 1.935859 127 1 0 -8.822712 -3.325692 2.945805 128 6 0 -8.242173 -3.043661 0.898587 129 8 0 -6.785113 -2.439460 3.773048 130 7 0 -4.550243 2.124519 3.630701 131 6 0 -8.261744 1.426127 -3.243302 132 1 0 -8.753535 3.500450 -3.469071 133 1 0 -9.998147 2.528786 -2.672078 134 8 0 -6.659092 4.321233 -2.476707 135 7 0 -4.595842 4.572795 2.161128 136 6 0 -8.693863 -2.565648 -0.331164 137 6 0 -7.156870 -3.929021 0.876141 138 6 0 -5.546447 -2.829372 3.398773 139 6 0 -3.463397 2.715024 3.142195 140 6 0 -8.770271 0.178702 -2.862452 141 6 0 -7.124954 1.429227 -4.056632 142 6 0 -5.478239 3.721457 -2.752531 143 6 0 -3.472073 3.920478 2.471084 144 6 0 -8.145814 -2.937849 -1.556254 145 1 0 -9.536203 -1.875442 -0.333592 146 6 0 -6.590724 -4.350116 -0.323283 147 8 0 -6.653986 -4.465416 2.059543 148 6 0 -5.475860 -3.947029 2.518301 149 7 0 -4.485727 -2.241944 3.906564 150 6 0 -2.056999 2.198135 3.183187 151 6 0 -8.162480 -1.022541 -3.215879 152 1 0 -9.679133 0.151076 -2.264101 153 6 0 -6.470283 0.255934 -4.417127 154 8 0 -6.610717 2.638015 -4.538031 155 6 0 -5.422398 2.949469 -3.948568 156 7 0 -4.444532 3.861429 -1.952805 157 6 0 -2.039450 4.280693 2.150795 158 6 0 -8.725473 -2.378142 -2.839061 159 6 0 -7.090733 -3.851830 -1.521250 160 1 0 -5.767867 -5.058877 -0.319989 161 7 0 -4.335930 -4.520083 2.191897

162 6 0 -3.342281 -2.823736 3.551363 163 7 0 -1.291145 3.182065 2.604588 164 8 0 -1.692934 1.111713 3.585339 165 6 0 -6.988022 -0.943439 -3.965086 166 1 0 -5.577418 0.286363 -5.030780 167 7 0 -4.299583 2.476268 -4.444026 168 6 0 -3.328809 3.319425 -2.439399 169 8 0 -1.598271 5.269954 1.635728 170 1 0 -8.543957 -3.080426 -3.654874 171 1 0 -9.807682 -2.281508 -2.712431 172 8 0 -6.528508 -4.296039 -2.721600 173 6 0 -3.265605 -3.941569 2.747374 174 6 0 -1.953975 -2.440838 3.985952 175 1 0 -0.266006 3.188975 2.582666 176 8 0 -6.395822 -2.149220 -4.314167 177 6 0 -3.236643 2.710331 -3.671304 178 6 0 -1.989889 3.253463 -1.771971 179 6 0 -5.307593 -3.746796 -2.963543 180 6 0 -1.811862 -4.351986 2.654326 181 7 0 -1.132412 -3.407162 3.434922 182 8 0 -1.645246 -1.505210 4.680575 183 6 0 -5.256266 -2.521051 -3.691784 184 6 0 -1.789384 2.350233 -3.909418 185 7 0 -1.143664 2.705395 -2.706769 186 8 0 -1.728606 3.574864 -0.631363 187 7 0 -4.232324 -4.336596 -2.492483 188 8 0 -1.328962 -5.278550 2.065252 189 1 0 -0.119039 -3.349828 3.517668 190 7 0 -4.161175 -1.798580 -3.801306 191 8 0 -1.268183 1.894769 -4.884774 192 1 0 -0.132732 2.627904 -2.573437 193 6 0 -3.115676 -3.642387 -2.701924 194 6 0 -3.090086 -2.386116 -3.270438 195 6 0 -1.724510 -4.008286 -2.281478 196 6 0 -1.691504 -1.845200 -3.140983 197 7 0 -0.948509 -2.911581 -2.625773 198 8 0 -1.355380 -5.024313 -1.742447 199 8 0 -1.279837 -0.737347 -3.364764 200 1 0 0.051968 -2.817730 -2.429941 201 1 0 -3.860170 1.997571 -0.064407 202 6 0 -3.764692 0.912304 -0.064948 203 6 0 -2.504410 0.326686 -0.067059 204 6 0 -4.918471 0.119390 -0.067005 205 6 0 -2.390062 -1.064562 -0.015523 206 1 0 -1.603032 0.934739 -0.075560 207 6 0 -4.789454 -1.271089 -0.014373 208 6 0 -3.534849 -1.866644 0.035763 209 6 0 -1.034339 -1.668010 -0.010450 210 1 0 -5.688024 -1.883391 -0.007291 211 1 0 -3.436917 -2.948532 0.096230 212 8 0 -0.048696 -1.109816 -0.465295 213 8 0 -1.012328 -2.878253 0.515267 214 1 0 -0.087992 -3.188422 0.700019 215 8 0 0.737971 -1.401367 2.289552 216 6 0 1.086348 -0.343586 1.803754

S65

217 6 0 2.393300 -0.123778 1.136876 218 6 0 2.665587 1.063640 0.458487 219 6 0 3.360378 -1.129381 1.221778 220 6 0 3.913910 1.253750 -0.126218 221 1 0 1.885659 1.812616 0.365353 222 6 0 4.603676 -0.922049 0.641779 223 1 0 3.120702 -2.055472 1.741472 224 6 0 4.900035 0.270351 -0.025928 225 1 0 4.126694 2.168366 -0.680957 226 1 0 5.368375 -1.690601 0.700255 227 8 0 0.345007 0.761752 1.870277 228 1 0 -0.415126 0.605238 2.476066 229 6 0 -6.276743 0.744821 -0.173546 230 1 0 -6.513561 0.944589 -1.225868 231 1 0 -7.056871 0.086507 0.222885 232 1 0 -6.318647 1.698606 0.358872 233 6 0 6.252975 0.465772 -0.642272 234 1 0 6.351946 1.471332 -1.054988 235 1 0 7.049856 0.316407 0.097534 236 1 0 6.423297 -0.261788 -1.445376 ---------------------------------------------------------------------

1.1_CCM-2: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.981569 3.188809 -2.136196 2 6 0 8.530101 2.444777 -3.346670 3 6 0 8.980635 -2.119225 0.114911 4 6 0 8.491515 -2.803613 -0.998760 5 6 0 9.060577 -2.553468 -2.385213 6 6 0 8.361839 -1.409481 -3.094345 7 6 0 8.796004 -0.084054 -2.969526 8 6 0 8.087723 0.995852 -3.504143 9 6 0 8.594409 3.068233 -0.885285 10 6 0 8.740512 3.413380 1.622401 11 6 0 8.160815 2.166673 2.263709 12 6 0 8.781894 0.927092 2.143235 13 6 0 8.284589 -0.224830 2.751964 14 6 0 8.473513 -2.312702 1.398444 15 6 0 9.004287 -1.544247 2.588342 16 6 0 6.921796 0.685751 -4.205392 17 6 0 7.216929 -1.642593 -3.861188 18 6 0 6.493620 -0.609031 -4.433755 19 6 0 7.017679 4.541385 0.129239 20 6 0 6.857925 4.019018 -2.196718 21 6 0 6.391798 4.722354 -1.094051 22 6 0 7.462290 -3.721368 -0.774580 23 6 0 7.432685 -3.229402 1.550997 24 6 0 6.928389 -3.958259 0.486100 25 6 0 7.111863 -0.112216 3.504022 26 6 0 6.986373 2.217241 3.018055 27 6 0 6.446243 1.101309 3.646300 28 1 0 6.134627 -4.682746 0.630659

29 1 0 9.794834 -1.409688 -0.023573 30 1 0 8.969726 -3.462389 -2.983051 31 1 0 10.123643 -2.314912 -2.287257 32 1 0 9.706106 0.113250 -2.405562 33 1 0 5.587569 -0.809652 -4.991781 34 1 0 5.525356 5.368755 -1.178855 35 1 0 9.466189 2.420928 -0.799181 36 1 0 9.709887 0.857640 1.577974 37 1 0 5.557955 1.178281 4.264788 38 1 0 10.070026 -1.349282 2.439100 39 1 0 8.888878 -2.142845 3.493395 40 1 0 9.817805 3.272831 1.496048 41 1 0 8.583019 4.270621 2.279763 42 1 0 8.247669 2.991961 -4.248926 43 1 0 9.622199 2.459082 -3.278298 44 8 0 6.098144 4.090180 -3.373932 45 8 0 6.121357 1.741626 -4.638654 46 8 0 6.457628 3.485213 3.233652 47 8 0 6.538476 5.243630 1.235210 48 8 0 6.715790 -1.211810 4.256230 49 8 0 6.973387 -3.464405 2.837169 50 8 0 6.792954 -2.953196 -4.060789 51 8 0 6.969126 -4.438068 -1.862785 52 6 0 5.078729 1.982145 -3.809624 53 6 0 5.008799 3.280758 -3.235173 54 7 0 4.006009 3.664075 -2.472892 55 7 0 4.223980 1.022161 -3.512961 56 6 0 3.118662 2.702741 -2.235345 57 6 0 3.251855 1.408210 -2.693034 58 6 0 1.891777 2.775778 -1.378753 59 6 0 2.146320 0.585315 -2.084569 60 7 0 1.377327 1.494964 -1.372129 61 8 0 1.427445 3.736584 -0.808346 62 1 0 0.602481 1.190949 -0.779541 63 8 0 1.926436 -0.599187 -2.182048 64 6 0 5.312535 4.848862 1.678651 65 6 0 5.276656 3.838537 2.686205 66 6 0 8.118930 3.693154 0.269616 67 7 0 4.154669 3.308588 3.123130 68 7 0 4.226362 5.405015 1.182412 69 6 0 5.715304 -3.089246 3.183365 70 6 0 5.583840 -1.910014 3.976207 71 6 0 5.624822 -3.287475 -3.444732 72 6 0 5.724601 -4.063569 -2.258819 73 7 0 4.451414 -1.565822 4.552236 74 7 0 4.699188 -3.869843 2.885453 75 7 0 4.472434 -2.888797 -3.944688 76 7 0 4.676482 -4.397610 -1.534124 77 6 0 3.093320 4.899985 1.677828 78 6 0 3.521296 -3.979440 -2.045280 79 6 0 3.069089 3.861313 2.583907 80 6 0 3.550999 -3.487858 3.446623 81 6 0 3.439761 -2.394379 4.283790 82 6 0 3.417539 -3.264584 -3.222004 83 6 0 1.953577 -3.010168 -3.489657

S66

84 6 0 2.143030 -4.150845 -1.462679 85 6 0 1.662489 5.306954 1.398202 86 6 0 1.642417 3.474781 2.834263 87 6 0 2.201072 -4.154758 3.346245 88 6 0 2.038188 -2.366092 4.848893 89 7 0 1.293884 -3.592583 -2.403386 90 7 0 1.401529 -3.453348 4.244103 91 7 0 0.889446 4.388785 2.136386 92 8 0 1.847262 -4.617800 -0.390301 93 8 0 1.445098 -2.433710 -4.413352 94 8 0 1.867777 -5.077112 2.648853 95 8 0 1.562584 -1.605431 5.646434 96 8 0 1.243124 6.209795 0.734342 97 8 0 1.264378 2.520912 3.478250 98 1 0 -0.128922 4.345490 2.081571 99 1 0 0.394681 -3.607375 4.260340 100 1 0 0.276529 -3.676983 -2.370649 101 1 0 -10.137943 0.448502 3.105789 102 6 0 -9.064884 0.569462 3.280784 103 6 0 -8.365416 -0.728346 2.898288 104 6 0 -8.578718 1.772239 2.491837 105 1 0 -8.914906 0.751722 4.346923 106 6 0 -8.862018 -1.598789 1.925342 107 6 0 -7.181047 -1.107663 3.531191 108 6 0 -9.156688 2.091143 1.255769 109 6 0 -7.509990 2.567814 2.917082 110 6 0 -8.218915 -2.793764 1.594517 111 1 0 -9.785351 -1.340426 1.409229 112 6 0 -6.518523 -2.296428 3.264741 113 8 0 -6.685058 -0.252248 4.506639 114 6 0 -8.672228 3.101193 0.424985 115 1 0 -10.006341 1.499980 0.918056 116 6 0 -6.993984 3.588755 2.129262 117 8 0 -6.933420 2.361130 4.171583 118 6 0 -8.715092 -3.704107 0.492473 119 6 0 -7.055300 -3.121961 2.291761 120 1 0 -5.614276 -2.567684 3.796415 121 6 0 -5.560452 0.426272 4.188086 122 6 0 -9.268849 3.402768 -0.942312 123 6 0 -7.564046 3.815065 0.888733 124 1 0 -6.155561 4.182774 2.474999 125 6 0 -5.675182 1.841833 4.113660 126 1 0 -9.798613 -3.593014 0.392926 127 1 0 -8.499430 -4.742865 0.747502 128 6 0 -8.070075 -3.361799 -0.835054 129 8 0 -6.486228 -4.360704 2.029483 130 7 0 -4.431002 -0.213417 3.976443 131 6 0 -8.569193 2.645267 -2.057734 132 1 0 -9.204251 4.475915 -1.133805 133 1 0 -10.325818 3.121578 -0.932464 134 8 0 -7.060057 4.818738 0.073118 135 7 0 -4.634015 2.635185 3.972016 136 6 0 -8.614181 -2.356253 -1.633491 137 6 0 -6.918196 -4.001080 -1.306018 138 6 0 -5.248816 -4.410381 1.476824

139 6 0 -3.398706 0.600466 3.778142 140 6 0 -8.957571 1.339365 -2.384254 141 6 0 -7.479942 3.173755 -2.754987 142 6 0 -5.860439 4.607426 -0.517602 143 6 0 -3.481073 1.977302 3.832609 144 6 0 -8.066887 -1.966778 -2.856064 145 1 0 -9.512209 -1.848866 -1.283616 146 6 0 -6.362570 -3.685220 -2.539199 147 8 0 -6.347657 -5.019509 -0.549053 148 6 0 -5.174824 -4.759624 0.097145 149 7 0 -4.184986 -4.215550 2.228179 150 6 0 -1.978871 0.214634 3.484698 151 6 0 -8.262128 0.544496 -3.294407 152 1 0 -9.831816 0.920897 -1.888408 153 6 0 -6.747825 2.417580 -3.662189 154 8 0 -7.083294 4.498059 -2.547048 155 6 0 -5.865881 4.568175 -1.940051 156 7 0 -4.763328 4.464415 0.193635 157 6 0 -2.086793 2.531530 3.688094 158 6 0 -8.707820 -0.857773 -3.669589 159 6 0 -6.939125 -2.666269 -3.290129 160 1 0 -5.479509 -4.205436 -2.896249 161 7 0 -4.028898 -4.909827 -0.534661 162 6 0 -3.033707 -4.388444 1.578902 163 7 0 -1.286803 1.402859 3.437066 164 8 0 -1.542685 -0.907140 3.319944 165 6 0 -7.128260 1.108519 -3.884473 166 1 0 -5.890918 2.841603 -4.172896 167 7 0 -4.766321 4.525642 -2.660199 168 6 0 -3.661388 4.364525 -0.551721 169 8 0 -1.700277 3.662598 3.783832 170 1 0 -8.491912 -1.023601 -4.727308 171 1 0 -9.791812 -0.919661 -3.535267 172 8 0 -6.361843 -2.322437 -4.515184 173 6 0 -2.958994 -4.729069 0.244583 174 6 0 -1.628401 -4.318881 2.132371 175 1 0 -0.271510 1.499112 3.354304 176 8 0 -6.409457 0.330259 -4.781023 177 6 0 -3.653942 4.446372 -1.927850 178 6 0 -2.251090 4.144504 -0.081838 179 6 0 -5.197088 -1.639480 -4.342246 180 6 0 -1.501462 -4.854083 -0.129970 181 7 0 -0.809442 -4.656132 1.065018 182 8 0 -1.299100 -4.051197 3.260778 183 6 0 -5.247294 -0.216339 -4.349794 184 6 0 -2.221773 4.385779 -2.401635 185 7 0 -1.478461 4.217279 -1.219205 186 8 0 -1.877332 3.917343 1.047486 187 7 0 -4.093370 -2.308776 -4.103352 188 8 0 -1.035967 -5.066223 -1.218337 189 1 0 0.211306 -4.653090 1.124243 190 7 0 -4.230203 0.540456 -3.986918 191 8 0 -1.786186 4.482050 -3.511754 192 1 0 -0.463489 4.134620 -1.191423 193 6 0 -3.055716 -1.527505 -3.820144

S67

194 6 0 -3.126174 -0.155579 -3.707403 195 6 0 -1.689653 -1.985028 -3.426491 196 6 0 -1.792636 0.332819 -3.184055 197 7 0 -0.996645 -0.815831 -3.126054 198 8 0 -1.305430 -3.121167 -3.335463 199 8 0 -1.469991 1.439437 -2.835638 200 1 0 -0.021537 -0.823946 -2.826692 201 1 0 -4.500949 1.942986 0.836490 202 6 0 -4.177282 0.989699 0.418580 203 6 0 -2.831584 0.664447 0.384291 204 6 0 -5.134671 0.097932 -0.081546 205 6 0 -2.433662 -0.576403 -0.122350 206 1 0 -2.076147 1.350495 0.758081 207 6 0 -4.723563 -1.130802 -0.599845 208 6 0 -3.377342 -1.478394 -0.614629 209 6 0 -0.993900 -0.903352 -0.076093 210 1 0 -5.470939 -1.817077 -0.988974 211 1 0 -3.055142 -2.434039 -1.020844 212 8 0 -0.147068 -0.100502 0.286455 213 8 0 -0.703954 -2.144148 -0.445401 214 1 0 0.210426 -2.348911 -0.148446 215 8 0 1.057889 -2.440514 1.522435 216 6 0 1.564454 -1.384241 1.877140 217 6 0 2.809428 -0.855937 1.278008 218 6 0 3.120229 0.500347 1.372791 219 6 0 3.625124 -1.731825 0.558058 220 6 0 4.230854 0.990043 0.697608 221 1 0 2.480778 1.144491 1.966772 222 6 0 4.751749 -1.233259 -0.078435 223 1 0 3.367054 -2.788642 0.518892 224 6 0 5.057908 0.129008 -0.026740 225 1 0 4.472515 2.052287 0.726382 226 1 0 5.407802 -1.894588 -0.637944 227 8 0 1.064676 -0.631180 2.838171 228 1 0 0.160006 -0.956915 3.078648 229 6 0 -6.575611 0.494298 -0.082936 230 1 0 -7.231936 -0.338889 -0.349862 231 1 0 -6.865692 0.866212 0.901520 232 1 0 -6.738844 1.303179 -0.802996 233 6 0 6.272377 0.644397 -0.730992 234 1 0 6.168943 1.708865 -0.961708 235 1 0 7.167235 0.526895 -0.106130 236 1 0 6.440382 0.088314 -1.656008 ---------------------------------------------------------------------

1.1_CCM-3: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.188405 2.342740 -2.855348 2 6 0 -8.852221 3.511021 -2.135230 3 6 0 -9.037520 -0.364470 2.140036 4 6 0 -8.527773 0.694427 2.894930 5 6 0 -9.088168 2.103155 2.750542

6 6 0 -8.469810 2.944557 1.646279 7 6 0 -8.964452 2.954983 0.340430 8 6 0 -8.368204 3.677424 -0.701547 9 6 0 -8.739472 1.060028 -2.887086 10 6 0 -8.655524 -1.425630 -3.462405 11 6 0 -8.130642 -2.218501 -2.281869 12 6 0 -8.787962 -2.154020 -1.053574 13 6 0 -8.369431 -2.867166 0.065870 14 6 0 -8.572386 -1.674518 2.254431 15 6 0 -9.120182 -2.778656 1.376665 16 6 0 -7.282925 4.492989 -0.362854 17 6 0 -7.334703 3.720403 1.892927 18 6 0 -6.758681 4.522718 0.923383 19 6 0 -6.860022 0.220089 -4.105485 20 6 0 -6.955266 2.509084 -3.489691 21 6 0 -6.285036 1.480795 -4.138798 22 6 0 -7.518611 0.377329 3.807524 23 6 0 -7.565082 -1.925047 3.190227 24 6 0 -7.045754 -0.917627 3.988570 25 6 0 -7.234081 -3.668726 -0.070222 26 6 0 -7.000768 -3.036886 -2.359117 27 6 0 -6.537438 -3.764876 -1.267665 28 1 0 -6.263773 -1.126060 4.710671 29 1 0 -9.833214 -0.157484 1.425797 30 1 0 -8.964675 2.626039 3.701331 31 1 0 -10.161010 2.017125 2.553628 32 1 0 -9.829836 2.336393 0.107214 33 1 0 -5.897677 5.139390 1.154946 34 1 0 -5.337583 1.651911 -4.636723 35 1 0 -9.704284 0.890474 -2.411614 36 1 0 -9.683700 -1.538990 -0.977227 37 1 0 -5.681260 -4.425194 -1.363510 38 1 0 -10.174049 -2.574653 1.167288 39 1 0 -9.053735 -3.732462 1.902629 40 1 0 -9.745306 -1.369335 -3.388353 41 1 0 -8.403124 -1.940465 -4.391178 42 1 0 -8.658705 4.431147 -2.690395 43 1 0 -9.932961 3.342671 -2.122508 44 8 0 -6.413011 3.786433 -3.476605 45 8 0 -6.685071 5.310017 -1.327820 46 8 0 -6.395729 -3.222113 -3.600234 47 8 0 -6.273571 -0.839755 -4.780512 48 8 0 -6.901818 -4.484380 1.004267 49 8 0 -7.128521 -3.232342 3.358110 50 8 0 -6.774992 3.679067 3.167921 51 8 0 -6.942824 1.403825 4.559600 52 6 0 -5.424645 4.909006 -1.656375 53 6 0 -5.303440 3.981918 -2.729220 54 7 0 -4.182469 3.353321 -3.008113 55 7 0 -4.388693 5.340224 -0.969737 56 6 0 -3.154064 3.757395 -2.264274 57 6 0 -3.237397 4.765105 -1.325683 58 6 0 -1.741750 3.242476 -2.293568 59 6 0 -1.851076 5.025640 -0.791999 60 7 0 -1.045456 4.078479 -1.438873

S68

61 8 0 -1.312557 2.292463 -2.903552 62 1 0 -0.028321 4.049336 -1.381719 63 8 0 -1.487792 5.837607 0.013604 64 6 0 -5.098307 -1.379671 -4.374256 65 6 0 -5.166041 -2.683409 -3.798459 66 6 0 -8.090243 -0.020856 -3.490099 67 7 0 -4.095425 -3.399725 -3.528116 68 7 0 -3.960715 -0.759256 -4.611908 69 6 0 -5.875640 -3.570156 2.944016 70 6 0 -5.760615 -4.254699 1.699065 71 6 0 -5.642027 2.939503 3.285956 72 6 0 -5.722313 1.755220 4.072513 73 7 0 -4.621423 -4.741937 1.252508 74 7 0 -4.842142 -3.338249 3.727727 75 7 0 -4.530322 3.323633 2.691214 76 7 0 -4.687678 0.971203 4.294292 77 6 0 -2.885744 -1.496036 -4.322142 78 6 0 -3.564176 1.395604 3.721946 79 6 0 -2.952812 -2.780551 -3.823938 80 6 0 -3.696113 -3.843997 3.265594 81 6 0 -3.593255 -4.533401 2.073143 82 6 0 -3.492200 2.525450 2.936566 83 6 0 -2.073001 2.675553 2.458770 84 6 0 -2.199078 0.761500 3.775731 85 6 0 -1.428606 -1.117577 -4.450907 86 6 0 -1.551183 -3.316889 -3.697583 87 6 0 -2.318145 -3.766418 3.879158 88 6 0 -2.168979 -5.003682 1.907126 89 7 0 -1.379545 1.623673 3.042510 90 7 0 -1.526367 -4.565620 3.069763 91 7 0 -0.731549 -2.280995 -4.121899 92 8 0 -1.887486 -0.273291 4.301875 93 8 0 -1.637805 3.516493 1.711187 94 8 0 -1.958826 -3.132460 4.840619 95 8 0 -1.686092 -5.619051 0.999367 96 8 0 -0.959493 -0.048118 -4.739283 97 8 0 -1.213588 -4.408695 -3.311489 98 1 0 0.286586 -2.341326 -4.167201 99 1 0 -0.518822 -4.613739 3.214233 100 1 0 -0.360396 1.587525 3.065568 101 1 0 10.136039 -2.697366 -0.854007 102 6 0 9.082347 -2.924499 -1.039322 103 6 0 8.324157 -2.824531 0.266325 104 6 0 8.544034 -1.952797 -2.065951 105 1 0 9.014381 -3.942415 -1.426217 106 6 0 8.746693 -1.970899 1.280307 107 6 0 7.184162 -3.594583 0.507258 108 6 0 9.006150 -0.638478 -2.125312 109 6 0 7.543789 -2.330651 -2.965365 110 6 0 8.091537 -1.871259 2.507420 111 1 0 9.648520 -1.380516 1.123455 112 6 0 6.484365 -3.523967 1.705327 113 8 0 6.867069 -4.560625 -0.439740 114 6 0 8.492913 0.312500 -3.010821 115 1 0 9.801603 -0.337977 -1.444591

116 6 0 7.024477 -1.438444 -3.891407 117 8 0 7.110646 -3.649853 -2.952692 118 6 0 8.631821 -0.946923 3.579176 119 6 0 6.954908 -2.661913 2.691924 120 1 0 5.629889 -4.167460 1.891207 121 6 0 5.736014 -4.448486 -1.177726 122 6 0 9.054512 1.728832 -3.047748 123 6 0 7.486069 -0.126008 -3.875639 124 1 0 6.242623 -1.742513 -4.578798 125 6 0 5.857331 -3.940153 -2.504025 126 1 0 9.721159 -0.907474 3.490678 127 1 0 8.384183 -1.344104 4.565100 128 6 0 8.074672 0.453248 3.438356 129 8 0 6.371040 -2.696708 3.958049 130 7 0 4.600346 -4.897389 -0.684426 131 6 0 8.450307 2.705286 -2.050400 132 1 0 8.922159 2.130774 -4.054486 133 1 0 10.129367 1.664561 -2.853022 134 8 0 6.889844 0.794714 -4.741140 135 7 0 4.829300 -3.833931 -3.321965 136 6 0 8.721164 1.442883 2.694566 137 6 0 6.854422 0.779011 4.032978 138 6 0 5.146992 -2.138461 4.126592 139 6 0 3.580645 -4.822370 -1.537161 140 6 0 8.959727 2.884327 -0.761592 141 6 0 7.309992 3.440204 -2.382688 142 6 0 5.678952 1.199703 -4.270401 143 6 0 3.684523 -4.290124 -2.807427 144 6 0 8.180457 2.716657 2.506937 145 1 0 9.676740 1.205311 2.229709 146 6 0 6.289858 2.040280 3.914439 147 8 0 6.272855 -0.184282 4.845270 148 6 0 5.091063 -0.770723 4.533579 149 7 0 4.070953 -2.882139 3.978479 150 6 0 2.163646 -5.291868 -1.320854 151 6 0 8.367723 3.731140 0.184214 152 1 0 9.831041 2.303553 -0.462031 153 6 0 6.739420 4.360010 -1.519780 154 8 0 6.736678 3.224533 -3.634205 155 6 0 5.608027 2.470333 -3.631944 156 7 0 4.646081 0.387224 -4.361767 157 6 0 2.307742 -4.304032 -3.428410 158 6 0 8.853519 3.763855 1.626915 159 6 0 6.958241 2.975204 3.133037 160 1 0 5.351321 2.282793 4.400225 161 7 0 3.957851 -0.120295 4.700651 162 6 0 2.934016 -2.226891 4.212176 163 7 0 1.521384 -5.009513 -2.530173 164 8 0 1.686532 -5.798270 -0.345024 165 6 0 7.275974 4.492795 -0.245765 166 1 0 5.875036 4.942258 -1.817630 167 7 0 4.511397 2.913506 -3.050157 168 6 0 3.536671 0.866761 -3.805707 169 8 0 1.941179 -3.793752 -4.458344 170 1 0 8.672747 4.756036 2.045458

S69

171 1 0 9.932261 3.582570 1.637370 172 8 0 6.426766 4.248079 2.979141 173 6 0 2.876961 -0.884909 4.527534 174 6 0 1.527124 -2.760438 4.138705 175 1 0 0.511513 -5.066867 -2.658543 176 8 0 6.694695 5.423839 0.617256 177 6 0 3.477067 2.081577 -3.158170 178 6 0 2.182416 0.212185 -3.722517 179 6 0 5.306906 4.364820 2.227185 180 6 0 1.423850 -0.473972 4.572553 181 7 0 0.714758 -1.659283 4.376344 182 8 0 1.179638 -3.892616 3.912786 183 6 0 5.433175 5.093891 1.012378 184 6 0 2.077459 2.269570 -2.640155 185 7 0 1.379472 1.147377 -3.061310 186 8 0 1.867381 -0.883417 -4.101584 187 7 0 4.169225 3.844306 2.634262 188 8 0 0.967198 0.631918 4.702972 189 1 0 -0.304297 -1.701771 4.426750 190 7 0 4.398653 5.425753 0.269675 191 8 0 1.657114 3.188785 -1.979311 192 1 0 0.361437 1.098205 -3.016349 193 6 0 3.137800 4.152144 1.849315 194 6 0 3.237527 4.961109 0.735502 195 6 0 1.703027 3.726293 2.007783 196 6 0 1.851009 5.173636 0.180022 197 7 0 1.023508 4.408479 1.012073 198 8 0 1.245101 2.948332 2.808427 199 8 0 1.503757 5.826050 -0.765238 200 1 0 0.005725 4.434283 0.982213 201 1 0 5.717990 -0.731377 -1.865454 202 6 0 5.096433 -0.745296 -0.975511 203 6 0 3.922535 -1.479198 -0.958626 204 6 0 5.466506 0.033742 0.124357 205 6 0 3.128097 -1.466251 0.188107 206 1 0 3.589263 -2.023420 -1.835697 207 6 0 4.639891 0.075408 1.246940 208 6 0 3.475472 -0.673222 1.279473 209 6 0 1.853155 -2.203773 0.194049 210 1 0 4.886499 0.739064 2.070946 211 1 0 2.796317 -0.605105 2.117339 212 8 0 1.384423 -2.698788 -0.831366 213 8 0 1.262815 -2.247063 1.364731 214 1 0 0.325081 -2.592225 1.278521 215 8 0 -1.265649 -2.511913 1.075357 216 6 0 -1.700317 -2.054563 0.018775 217 6 0 -2.960452 -1.294010 -0.041953 218 8 0 -1.098689 -2.181122 -1.141183 219 6 0 -3.302195 -0.588267 -1.194556 220 6 0 -3.777809 -1.245592 1.087311 221 1 0 -0.191627 -2.597483 -1.032896 222 6 0 -4.498273 0.109880 -1.243324 223 1 0 -2.608565 -0.550501 -2.024548 224 6 0 -4.976812 -0.555509 1.027698 225 1 0 -3.447825 -1.719297 2.005379

226 6 0 -5.353478 0.114476 -0.139981 227 1 0 -4.755071 0.683699 -2.130012 228 1 0 -5.622281 -0.505733 1.900602 229 6 0 -6.638827 0.868599 -0.173309 230 1 0 -6.596821 1.683673 -0.897219 231 1 0 -7.478820 0.217590 -0.446182 232 1 0 -6.853354 1.280345 0.812099 233 6 0 6.694605 0.873443 0.052620 234 1 0 6.615664 1.735680 0.715901 235 1 0 7.587705 0.305141 0.340592 236 1 0 6.843402 1.225209 -0.967578 ---------------------------------------------------------------------

1.1_ACM-1: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.291666 1.041043 -3.348028 2 6 0 8.790304 -0.301394 -3.869160 3 6 0 8.823366 -1.885115 1.616249 4 6 0 8.284440 -3.056907 1.086546 5 6 0 8.899147 -3.746230 -0.117656 6 6 0 8.303593 -3.248233 -1.419728 7 6 0 8.822944 -2.119856 -2.063665 8 6 0 8.235310 -1.550394 -3.196545 9 6 0 8.895983 1.669244 -2.254972 10 6 0 9.039055 3.461615 -0.458690 11 6 0 8.353050 2.903036 0.773591 12 6 0 8.854812 1.784642 1.433268 13 6 0 8.264120 1.260052 2.582280 14 6 0 8.261206 -1.233285 2.712732 15 6 0 8.854100 0.045006 3.262714 16 6 0 7.102242 -2.195612 -3.694505 17 6 0 7.188202 -3.863056 -1.997528 18 6 0 6.592821 -3.360105 -3.143037 19 6 0 7.412569 3.533669 -2.402390 20 6 0 7.218324 1.718046 -3.935725 21 6 0 6.797781 2.969015 -3.508761 22 6 0 7.145368 -3.570178 1.709395 23 6 0 7.113717 -1.789476 3.280425 24 6 0 6.546276 -2.962424 2.804994 25 6 0 7.118685 1.893375 3.070200 26 6 0 7.201243 3.490420 1.303321 27 6 0 6.571509 3.007450 2.443638 28 1 0 5.669787 -3.391565 3.278305 29 1 0 9.724366 -1.471062 1.166495 30 1 0 8.750219 -4.824503 -0.035750 31 1 0 9.975158 -3.549855 -0.123154 32 1 0 9.707403 -1.646210 -1.640527 33 1 0 5.711792 -3.832698 -3.559451 34 1 0 5.969975 3.469208 -3.997129 35 1 0 9.727703 1.167585 -1.762400 36 1 0 9.761206 1.315880 1.053419 37 1 0 5.700379 3.506602 2.855684

S70

38 1 0 9.934813 0.036550 3.094834 39 1 0 8.674693 0.100677 4.337710 40 1 0 10.102994 3.212784 -0.409644 41 1 0 8.943133 4.548769 -0.469600 42 1 0 8.570210 -0.359814 -4.937621 43 1 0 9.878621 -0.316817 -3.754135 44 8 0 6.463440 1.083136 -4.930175 45 8 0 6.389683 -1.587658 -4.731842 46 8 0 6.769542 4.670698 0.706286 47 8 0 6.984808 4.781875 -1.953391 48 8 0 6.617443 1.479321 4.297829 49 8 0 6.621186 -1.187916 4.427320 50 8 0 6.663896 -5.022994 -1.426580 51 8 0 6.643033 -4.772713 1.221677 52 6 0 5.336487 -0.889676 -4.229974 53 6 0 5.356197 0.520671 -4.368380 54 7 0 4.418704 1.298495 -3.857967 55 7 0 4.409561 -1.524127 -3.536648 56 6 0 3.486994 0.643952 -3.174954 57 6 0 3.496410 -0.726823 -3.002009 58 6 0 2.348681 1.196978 -2.361169 59 6 0 2.415633 -1.084481 -2.020438 60 7 0 1.776779 0.105842 -1.739792 61 8 0 1.969419 2.342345 -2.246952 62 1 0 1.026190 0.216559 -1.007639 63 8 0 2.168050 -2.161318 -1.527124 64 6 0 5.731739 4.800928 -1.418489 65 6 0 5.618816 4.667127 -0.005082 66 6 0 8.455012 2.888548 -1.733276 67 7 0 4.457763 4.588213 0.612871 68 7 0 4.688340 4.946921 -2.209572 69 6 0 5.412294 -0.570744 4.430997 70 6 0 5.414888 0.855002 4.395351 71 6 0 5.449825 -4.890178 -0.821810 72 6 0 5.447099 -4.713901 0.590256 73 7 0 4.330646 1.573109 4.598819 74 7 0 4.319565 -1.281539 4.609893 75 7 0 4.342117 -4.942143 -1.535195 76 7 0 4.346573 -4.505489 1.283525 77 6 0 3.521941 4.915180 -1.565870 78 6 0 3.240039 -4.542205 0.546138 79 6 0 3.414573 4.706643 -0.206478 80 6 0 3.226721 -0.540536 4.798267 81 6 0 3.237146 0.841522 4.817686 82 6 0 3.231955 -4.784250 -0.813538 83 6 0 1.792849 -4.800475 -1.271291 84 6 0 1.826210 -4.320660 1.012277 85 6 0 2.131138 5.096450 -2.124214 86 6 0 1.955588 4.640877 0.151468 87 6 0 1.825360 -1.014437 5.098499 88 6 0 1.856886 1.327848 5.191930 89 7 0 1.050228 -4.579890 -0.114268 90 7 0 1.113316 0.157052 5.350671 91 7 0 1.286651 4.956099 -1.007767 92 8 0 1.446596 -3.948883 2.092250

93 8 0 1.347898 -4.955264 -2.381468 94 8 0 1.397275 -2.137875 5.121964 95 8 0 1.465605 2.453773 5.335757 96 8 0 1.792639 5.333734 -3.247623 97 8 0 1.488273 4.332948 1.225687 98 1 0 0.268540 4.966214 -1.094034 99 1 0 0.101531 0.132580 5.454569 100 1 0 0.029641 -4.613644 -0.119250 101 1 0 -10.050569 2.887225 1.769209 102 6 0 -8.972542 3.018815 1.899890 103 6 0 -8.403636 1.758573 2.531066 104 6 0 -8.357677 3.336134 0.548655 105 1 0 -8.814085 3.862049 2.575458 106 6 0 -9.000550 0.506705 2.380904 107 6 0 -7.234580 1.812919 3.293748 108 6 0 -8.856881 2.746618 -0.615578 109 6 0 -7.252201 4.179403 0.402417 110 6 0 -8.471274 -0.655919 2.950944 111 1 0 -9.911209 0.427877 1.789148 112 6 0 -6.689306 0.702118 3.915120 113 8 0 -6.662503 3.064318 3.481794 114 6 0 -8.280007 2.917002 -1.876450 115 1 0 -9.721878 2.090308 -0.530074 116 6 0 -6.661275 4.408154 -0.832685 117 8 0 -6.722632 4.833908 1.516404 118 6 0 -9.087309 -2.017508 2.689572 119 6 0 -7.323236 -0.519455 3.733821 120 1 0 -5.798888 0.782689 4.528203 121 6 0 -5.482623 3.330652 2.879867 122 6 0 -8.847770 2.207896 -3.092582 123 6 0 -7.169321 3.761866 -1.950791 124 1 0 -5.808305 5.073167 -0.922253 125 6 0 -5.503830 4.358504 1.892726 126 1 0 -10.164556 -1.896475 2.543238 127 1 0 -8.932029 -2.660612 3.558049 128 6 0 -8.503541 -2.687851 1.457399 129 8 0 -6.832032 -1.640539 4.397924 130 7 0 -4.385848 2.691382 3.225881 131 6 0 -8.324672 0.797391 -3.302068 132 1 0 -8.627818 2.799785 -3.983811 133 1 0 -9.935076 2.157505 -2.983154 134 8 0 -6.540475 3.982730 -3.178387 135 7 0 -4.411862 4.827576 1.328318 136 6 0 -9.064800 -2.501655 0.191397 137 6 0 -7.372594 -3.504634 1.537248 138 6 0 -5.620487 -2.088645 3.976854 139 6 0 -3.294495 3.153480 2.616889 140 6 0 -8.980090 -0.331324 -2.808652 141 6 0 -7.145864 0.575405 -4.017268 142 6 0 -5.339743 3.342825 -3.257565 143 6 0 -3.297908 4.215827 1.736479 144 6 0 -8.536495 -3.077705 -0.964880 145 1 0 -9.953020 -1.877881 0.103186 146 6 0 -6.825578 -4.128744 0.424361 147 8 0 -6.821605 -3.742949 2.789498

S71

148 6 0 -5.616414 -3.180953 3.065749 149 7 0 -4.519621 -1.518650 4.419225 150 6 0 -1.885329 2.642036 2.735442 151 6 0 -8.506014 -1.631802 -3.014528 152 1 0 -9.888486 -0.195973 -2.223577 153 6 0 -6.678509 -0.689598 -4.320268 154 8 0 -6.455879 1.682847 -4.487142 155 6 0 -5.327130 2.039527 -3.830113 156 7 0 -4.261888 3.910251 -2.766757 157 6 0 -1.874404 4.491644 1.323244 158 6 0 -9.148260 -2.823971 -2.332610 159 6 0 -7.406414 -3.885737 -0.811800 160 1 0 -5.955869 -4.770218 0.517384 161 7 0 -4.512864 -3.667444 2.536345 162 6 0 -3.409333 -2.045742 3.905573 163 7 0 -1.127217 3.478632 1.942722 164 8 0 -1.501553 1.683314 3.371781 165 6 0 -7.375599 -1.778633 -3.820097 166 1 0 -5.787316 -0.824843 -4.921827 167 7 0 -4.288205 1.232377 -3.759133 168 6 0 -3.191689 3.115588 -2.790068 169 8 0 -1.444600 5.368417 0.627153 170 1 0 -9.030245 -3.712617 -2.955805 171 1 0 -10.217969 -2.633152 -2.208253 172 8 0 -6.894533 -4.509089 -1.943965 173 6 0 -3.407561 -3.067598 2.979900 174 6 0 -1.980189 -1.654133 4.182536 175 1 0 -0.108800 3.448308 1.846401 176 8 0 -6.936458 -3.059755 -4.149242 177 6 0 -3.216026 1.799426 -3.201441 178 6 0 -1.806176 3.452546 -2.333449 179 6 0 -5.695103 -4.090210 -2.416339 180 6 0 -1.979332 -3.320982 2.565958 181 7 0 -1.219481 -2.473835 3.351434 182 8 0 -1.584800 -0.825744 4.959150 183 6 0 -5.714348 -3.371067 -3.644730 184 6 0 -1.860827 1.190472 -2.904825 185 7 0 -1.098397 2.261877 -2.424440 186 8 0 -1.394585 4.524175 -1.966912 187 7 0 -4.581085 -4.379285 -1.778825 188 8 0 -1.588884 -4.061418 1.694290 189 1 0 -0.205632 -2.382160 3.272896 190 7 0 -4.624108 -2.992992 -4.277950 191 8 0 -1.496672 0.051126 -3.022936 192 1 0 -0.116196 2.191380 -2.158901 193 6 0 -3.487497 -3.973698 -2.425668 194 6 0 -3.500736 -3.322809 -3.640072 195 6 0 -2.061165 -4.146290 -1.996688 196 6 0 -2.071863 -3.084442 -4.070432 197 7 0 -1.302709 -3.602874 -3.010399 198 8 0 -1.671295 -4.640606 -0.962915 199 8 0 -1.657172 -2.601522 -5.083051 200 1 0 -0.288041 -3.689240 -3.024911 201 1 0 -4.665337 2.090842 0.035096 202 6 0 -4.269767 1.073686 0.051754

203 6 0 -2.899314 0.855779 0.111214 204 6 0 -5.153111 -0.005882 -0.012527 205 6 0 -2.389447 -0.444143 0.106398 206 1 0 -2.191477 1.679996 0.136402 207 6 0 -4.634892 -1.302974 0.010819 208 6 0 -3.267517 -1.530519 0.065533 209 6 0 -0.908066 -0.588948 0.049497 210 1 0 -5.316251 -2.148457 -0.029680 211 1 0 -2.915102 -2.560946 0.070712 212 8 0 -0.200660 0.434058 -0.034925 213 1 0 0.620441 -1.919843 0.012541 214 6 0 -6.627889 0.205131 -0.144713 215 1 0 -6.963239 -0.073501 -1.149650 216 1 0 -7.177273 -0.417542 0.567062 217 1 0 -6.894170 1.248718 0.028030 218 7 0 -0.388085 -1.816844 0.033642 219 1 0 -0.933166 -2.646374 0.229971 220 8 0 0.866980 -0.797601 2.535991 221 6 0 1.455333 0.217730 2.213685 222 6 0 2.746881 0.196586 1.486125 223 6 0 3.299818 1.361520 0.948914 224 6 0 3.374000 -1.040063 1.314579 225 6 0 4.451830 1.266338 0.179071 226 1 0 2.813116 2.314971 1.130425 227 6 0 4.536943 -1.111877 0.560425 228 1 0 2.938944 -1.921776 1.781667 229 6 0 5.076533 0.033586 -0.027876 230 1 0 4.879300 2.150829 -0.287803 231 1 0 5.032274 -2.065677 0.399758 232 1 0 0.145086 1.357453 2.965043 233 6 0 6.320607 -0.059035 -0.855764 234 1 0 6.340362 0.727588 -1.616059 235 1 0 7.217512 0.063652 -0.234274 236 1 0 6.389104 -1.035983 -1.341899 237 8 0 1.021960 1.433927 2.513168 ---------------------------------------------------------------------

1.1_ACM-2: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.920169 3.322925 -2.107585 2 6 0 8.482768 2.614482 -3.333410 3 6 0 9.053751 -2.027146 0.040469 4 6 0 8.568883 -2.695177 -1.085226 5 6 0 9.113206 -2.393950 -2.472590 6 6 0 8.386043 -1.247686 -3.150607 7 6 0 8.801701 0.082553 -3.011121 8 6 0 8.067181 1.159924 -3.515172 9 6 0 8.531806 3.180353 -0.858038 10 6 0 8.668010 3.455702 1.657741 11 6 0 8.128504 2.174373 2.265290 12 6 0 8.795175 0.960613 2.126304 13 6 0 8.340660 -0.216929 2.718819

S72

14 6 0 8.571944 -2.269320 1.325844 15 6 0 9.096224 -1.511468 2.525766 16 6 0 6.896555 0.842626 -4.205461 17 6 0 7.232815 -1.486372 -3.903728 18 6 0 6.485714 -0.454902 -4.449737 19 6 0 6.918444 4.584553 0.194885 20 6 0 6.779798 4.131721 -2.148133 21 6 0 6.294647 4.789942 -1.025095 22 6 0 7.572194 -3.650891 -0.869742 23 6 0 7.561380 -3.221299 1.469409 24 6 0 7.067359 -3.938913 0.392487 25 6 0 7.169108 -0.157488 3.478339 26 6 0 6.949473 2.167893 3.013818 27 6 0 6.453790 1.025841 3.630718 28 1 0 6.294956 -4.687786 0.527287 29 1 0 9.843821 -1.289275 -0.090064 30 1 0 9.034852 -3.289702 -3.091867 31 1 0 10.172437 -2.136330 -2.380396 32 1 0 9.716924 0.284914 -2.457166 33 1 0 5.574758 -0.661149 -4.997610 34 1 0 5.416505 5.422308 -1.094591 35 1 0 9.416624 2.549141 -0.787198 36 1 0 9.724276 0.932654 1.559568 37 1 0 5.565910 1.062619 4.252730 38 1 0 10.154647 -1.284913 2.369236 39 1 0 9.006296 -2.130411 3.419919 40 1 0 9.749035 3.351850 1.528027 41 1 0 8.485661 4.288331 2.340084 42 1 0 8.187712 3.172796 -4.224721 43 1 0 9.574449 2.649230 -3.265841 44 8 0 6.022556 4.226967 -3.324984 45 8 0 6.078064 1.894120 -4.614566 46 8 0 6.374876 3.412966 3.246342 47 8 0 6.418400 5.247059 1.318275 48 8 0 6.825051 -1.279815 4.221560 49 8 0 7.117492 -3.498354 2.753472 50 8 0 6.825545 -2.799386 -4.116485 51 8 0 7.071867 -4.344779 -1.968271 52 6 0 5.031865 2.110115 -3.784368 53 6 0 4.939234 3.405347 -3.204654 54 7 0 3.927866 3.770813 -2.445612 55 7 0 4.194408 1.134573 -3.489734 56 6 0 3.054583 2.794796 -2.214352 57 6 0 3.213754 1.503391 -2.671757 58 6 0 1.840630 2.838015 -1.337111 59 6 0 2.137356 0.656313 -2.046152 60 7 0 1.352111 1.549346 -1.327071 61 8 0 1.375823 3.786776 -0.744173 62 1 0 0.593627 1.225423 -0.720461 63 8 0 1.953981 -0.534345 -2.126872 64 6 0 5.203212 4.812298 1.749194 65 6 0 5.188106 3.751734 2.707996 66 6 0 8.039083 3.758918 0.313804 67 7 0 4.077197 3.177259 3.116232 68 7 0 4.105877 5.379053 1.292079

69 6 0 5.854584 -3.158322 3.120688 70 6 0 5.709044 -2.005142 3.947743 71 6 0 5.675682 -3.164121 -3.481705 72 6 0 5.812620 -3.972528 -2.323147 73 7 0 4.579047 -1.703241 4.551650 74 7 0 4.847282 -3.944244 2.805393 75 7 0 4.506738 -2.764999 -3.941735 76 7 0 4.787251 -4.335629 -1.579674 77 6 0 2.983760 4.832040 1.768336 78 6 0 3.615001 -3.913649 -2.046643 79 6 0 2.980632 3.741501 2.610322 80 6 0 3.697122 -3.599830 3.388389 81 6 0 3.581504 -2.544388 4.271429 82 6 0 3.474992 -3.171038 -3.202808 83 6 0 2.002277 -2.931461 -3.431955 84 6 0 2.251440 -4.116369 -1.436370 85 6 0 1.546895 5.243846 1.537321 86 6 0 1.561187 3.329998 2.855312 87 6 0 2.347046 -4.267323 3.270558 88 6 0 2.190377 -2.558213 4.859039 89 7 0 1.376339 -3.539413 -2.342435 90 7 0 1.551501 -3.612276 4.208658 91 7 0 0.788902 4.274024 2.236684 92 8 0 1.984721 -4.627572 -0.377822 93 8 0 1.468240 -2.347806 -4.337473 94 8 0 2.009960 -5.162843 2.542278 95 8 0 1.731416 -1.841334 5.707665 96 8 0 1.104919 6.179674 0.940521 97 8 0 1.198856 2.329047 3.446809 98 1 0 -0.232487 4.237430 2.195078 99 1 0 0.541502 -3.753243 4.208980 100 1 0 0.361575 -3.636061 -2.286112 101 1 0 -10.277107 0.306536 2.951343 102 6 0 -9.215569 0.456753 3.168843 103 6 0 -8.463073 -0.817739 2.808640 104 6 0 -8.730483 1.674213 2.401223 105 1 0 -9.111877 0.639610 4.240285 106 6 0 -8.897341 -1.699981 1.817619 107 6 0 -7.287226 -1.158652 3.478272 108 6 0 -9.260982 1.977452 1.140255 109 6 0 -7.704607 2.499998 2.872073 110 6 0 -8.198253 -2.866168 1.497173 111 1 0 -9.816446 -1.475300 1.278727 112 6 0 -6.565225 -2.313786 3.215960 113 8 0 -6.867430 -0.295806 4.482875 114 6 0 -8.765083 2.997624 0.328626 115 1 0 -10.080051 1.365374 0.766200 116 6 0 -7.174626 3.526925 2.101213 117 8 0 -7.182349 2.314695 4.153486 118 6 0 -8.643375 -3.794574 0.389140 119 6 0 -7.035646 -3.149168 2.216821 120 1 0 -5.666837 -2.554988 3.771368 121 6 0 -5.753550 0.422128 4.217617 122 6 0 -9.321291 3.291079 -1.056748 123 6 0 -7.689904 3.733277 0.833950

S73

124 1 0 -6.366746 4.141900 2.481252 125 6 0 -5.907058 1.833475 4.146767 126 1 0 -9.728365 -3.720235 0.272326 127 1 0 -8.397495 -4.824887 0.651409 128 6 0 -7.989496 -3.436781 -0.929071 129 8 0 -6.409049 -4.362168 1.966277 130 7 0 -4.600021 -0.182743 4.041027 131 6 0 -8.581127 2.544288 -2.151817 132 1 0 -9.263374 4.365109 -1.245494 133 1 0 -10.374875 2.997953 -1.078737 134 8 0 -7.164295 4.741014 0.036191 135 7 0 -4.885777 2.658114 4.040848 136 6 0 -8.545332 -2.446937 -1.738816 137 6 0 -6.815784 -4.050158 -1.378757 138 6 0 -5.164564 -4.385374 1.425441 139 6 0 -3.587821 0.661082 3.873116 140 6 0 -8.942602 1.234714 -2.492677 141 6 0 -7.481880 3.090957 -2.817870 142 6 0 -5.946485 4.535440 -0.519376 143 6 0 -3.710308 2.035209 3.929757 144 6 0 -7.988272 -2.050687 -2.954787 145 1 0 -9.458477 -1.957148 -1.403270 146 6 0 -6.251351 -3.730672 -2.606611 147 8 0 -6.231830 -5.045900 -0.603019 148 6 0 -5.071230 -4.754545 0.051915 149 7 0 -4.109620 -4.173203 2.185883 150 6 0 -2.155432 0.308360 3.603225 151 6 0 -8.215857 0.455287 -3.391656 152 1 0 -9.822012 0.801483 -2.019269 153 6 0 -6.720052 2.351933 -3.714306 154 8 0 -7.107250 4.417933 -2.586496 155 6 0 -5.910295 4.496998 -1.941740 156 7 0 -4.868438 4.403292 0.223037 157 6 0 -2.329035 2.627735 3.806937 158 6 0 -8.633129 -0.952409 -3.779423 159 6 0 -6.841112 -2.729009 -3.370607 160 1 0 -5.351589 -4.232122 -2.948226 161 7 0 -3.917250 -4.903960 -0.564751 162 6 0 -2.948142 -4.346349 1.552566 163 7 0 -1.499250 1.525831 3.564532 164 8 0 -1.682880 -0.793077 3.451488 165 6 0 -7.079028 1.039897 -3.955748 166 1 0 -5.856797 2.790547 -4.201191 167 7 0 -4.789817 4.467265 -2.629346 168 6 0 -3.743706 4.314212 -0.489798 169 8 0 -1.967123 3.768009 3.910920 170 1 0 -8.394924 -1.112823 -4.833176 171 1 0 -9.718335 -1.031441 -3.665090 172 8 0 -6.252885 -2.374147 -4.587727 173 6 0 -2.857666 -4.703820 0.223118 174 6 0 -1.545481 -4.285101 2.121713 175 1 0 -0.490422 1.649519 3.457691 176 8 0 -6.331077 0.280295 -4.844513 177 6 0 -3.698678 4.398324 -1.865305 178 6 0 -2.342329 4.113439 0.017356

179 6 0 -5.101393 -1.675219 -4.390101 180 6 0 -1.397856 -4.843735 -0.132807 181 7 0 -0.718251 -4.642598 1.067648 182 8 0 -1.221722 -4.017443 3.252422 183 6 0 -5.170648 -0.253348 -4.391737 184 6 0 -2.254360 4.358970 -2.300693 185 7 0 -1.541269 4.194947 -1.099191 186 8 0 -1.991326 3.895248 1.156333 187 7 0 -3.995775 -2.330969 -4.124193 188 8 0 -0.920102 -5.074799 -1.211873 189 1 0 0.302738 -4.642904 1.132395 190 7 0 -4.173415 0.515097 -3.999132 191 8 0 -1.789401 4.468480 -3.397604 192 1 0 -0.526048 4.123480 -1.048660 193 6 0 -2.977521 -1.537962 -3.807666 194 6 0 -3.068708 -0.167666 -3.691327 195 6 0 -1.622935 -1.981876 -3.364325 196 6 0 -1.759758 0.333764 -3.120408 197 7 0 -0.956088 -0.807038 -3.030576 198 8 0 -1.231390 -3.114396 -3.261240 199 8 0 -1.460258 1.444662 -2.764580 200 1 0 0.009923 -0.807189 -2.703194 201 1 0 -4.591006 1.895299 0.923596 202 6 0 -4.231325 0.965612 0.482211 203 6 0 -2.876461 0.675419 0.472916 204 6 0 -5.152214 0.068057 -0.072368 205 6 0 -2.433619 -0.539579 -0.056034 206 1 0 -2.147662 1.366079 0.887706 207 6 0 -4.695287 -1.131429 -0.620546 208 6 0 -3.341311 -1.448034 -0.601415 209 6 0 -0.987675 -0.841365 0.031527 210 1 0 -5.413658 -1.819864 -1.058496 211 1 0 -2.984925 -2.386065 -1.019903 212 8 0 -0.162535 -0.011789 0.389850 213 8 0 -0.670532 -2.086233 -0.286955 214 1 0 0.226495 -2.279173 0.096535 215 8 0 1.147671 -2.425451 1.531764 216 6 0 1.657390 -1.364524 1.929591 217 6 0 2.869669 -0.818700 1.263406 218 6 0 3.125972 0.550209 1.240415 219 6 0 3.725003 -1.709274 0.610198 220 6 0 4.240177 1.034662 0.567372 221 1 0 2.426763 1.230363 1.713430 222 6 0 4.847866 -1.216361 -0.036890 223 1 0 3.494067 -2.773042 0.620418 224 6 0 5.116628 0.154499 -0.066180 225 1 0 4.435883 2.106664 0.515917 226 1 0 5.530880 -1.892472 -0.543909 227 7 0 1.186451 -0.697955 2.985722 228 1 0 0.275872 -0.964769 3.353158 229 1 0 1.638795 0.130618 3.348478 230 6 0 -6.603236 0.427784 -0.097386 231 1 0 -7.236927 -0.428959 -0.345467 232 1 0 -6.911519 0.820489 0.873608 233 1 0 -6.781189 1.211284 -0.841796

S74

234 6 0 6.328096 0.657492 -0.780595 235 1 0 6.220574 1.716361 -1.030534 236 1 0 7.226910 0.551948 -0.159572 237 1 0 6.488879 0.084425 -1.695728 ---------------------------------------------------------------------

1.1_ACM-3: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.366171 -0.969924 2.641410 2 6 0 -8.926018 -2.294173 2.163731 3 6 0 -8.820833 0.292272 -2.776396 4 6 0 -8.215803 -0.913727 -3.133929 5 6 0 -8.814672 -2.273238 -2.831454 6 6 0 -8.235333 -2.847502 -1.555398 7 6 0 -8.742053 -2.396706 -0.337173 8 6 0 -8.263398 -2.811427 0.901996 9 6 0 -8.948428 0.259474 2.337224 10 6 0 -9.046388 2.806541 2.420127 11 6 0 -8.451921 3.370571 1.140958 12 6 0 -8.943279 2.995853 -0.111408 13 6 0 -8.352265 3.381887 -1.317363 14 6 0 -8.241150 1.531472 -3.065395 15 6 0 -8.874878 2.851149 -2.644938 16 6 0 -7.206578 -3.727910 0.895664 17 6 0 -7.184796 -3.768559 -1.504862 18 6 0 -6.671039 -4.215940 -0.290917 19 6 0 -7.302931 1.400428 3.628046 20 6 0 -7.227120 -0.964327 3.448731 21 6 0 -6.685304 0.201010 3.965544 22 6 0 -6.977823 -0.854554 -3.777112 23 6 0 -7.033747 1.514584 -3.766761 24 6 0 -6.374485 0.343403 -4.124020 25 6 0 -7.247901 4.236872 -1.228846 26 6 0 -7.327968 4.200628 1.156811 27 6 0 -6.733920 4.659936 -0.010013 28 1 0 -5.436626 0.369191 -4.666400 29 1 0 -9.781665 0.267331 -2.264905 30 1 0 -8.629579 -2.953389 -3.664354 31 1 0 -9.896469 -2.168390 -2.709118 32 1 0 -9.569231 -1.688149 -0.357178 33 1 0 -5.865084 -4.944176 -0.267455 34 1 0 -5.816956 0.178284 4.614558 35 1 0 -9.841202 0.278425 1.714083 36 1 0 -9.807474 2.334257 -0.148651 37 1 0 -5.873906 5.319938 0.026459 38 1 0 -9.955102 2.703938 -2.554988 39 1 0 -8.700271 3.596158 -3.423824 40 1 0 -10.121316 2.666014 2.273285 41 1 0 -8.904882 3.521131 3.232814 42 1 0 -8.817603 -3.036195 2.956978 43 1 0 -9.993612 -2.170310 1.960448 44 8 0 -6.747837 -2.208161 3.817409

45 8 0 -6.736093 -4.239941 2.100511 46 8 0 -6.800370 4.587793 2.388781 47 8 0 -6.816359 2.593188 4.165373 48 8 0 -6.657384 4.715209 -2.399068 49 8 0 -6.528452 2.744979 -4.170186 50 8 0 -6.642911 -4.288374 -2.686126 51 8 0 -6.453032 -2.077252 -4.164337 52 6 0 -5.534408 -3.793393 2.560966 53 6 0 -5.533595 -2.662578 3.431882 54 7 0 -4.437630 -2.152909 3.950559 55 7 0 -4.441417 -4.463528 2.266864 56 6 0 -3.338727 -2.837456 3.630566 57 6 0 -3.343601 -3.971178 2.845712 58 6 0 -1.924048 -2.565239 4.066868 59 6 0 -1.937881 -4.516968 2.792297 60 7 0 -1.201285 -3.668536 3.634521 61 8 0 -1.512022 -1.592362 4.649131 62 1 0 -0.185275 -3.677066 3.685881 63 8 0 -1.526066 -5.456365 2.172977 64 6 0 -5.611835 2.991988 3.690868 65 6 0 -5.601927 4.044286 2.729223 66 6 0 -8.430373 1.470539 2.807265 67 7 0 -4.490155 4.503940 2.190931 68 7 0 -4.515192 2.395432 4.111784 69 6 0 -5.359937 3.146245 -3.620969 70 6 0 -5.424032 4.220159 -2.687870 71 6 0 -5.397307 -3.824788 -2.989241 72 6 0 -5.296475 -2.574480 -3.673980 73 7 0 -4.351209 4.742842 -2.130282 74 7 0 -4.234219 2.563875 -3.973438 75 7 0 -4.340861 -4.536969 -2.657507 76 7 0 -4.148541 -1.977395 -3.908831 77 6 0 -3.401453 2.878060 3.564558 78 6 0 -3.091601 -2.695923 -3.526086 79 6 0 -3.388673 3.899914 2.638261 80 6 0 -3.161880 3.101012 -3.397536 81 6 0 -3.213720 4.163796 -2.520337 82 6 0 -3.179294 -3.955254 -2.969874 83 6 0 -1.779302 -4.469117 -2.741457 84 6 0 -1.638334 -2.325849 -3.659379 85 6 0 -1.988676 2.388839 3.759258 86 6 0 -1.957209 4.153347 2.236578 87 6 0 -1.727960 2.682395 -3.569499 88 6 0 -1.801635 4.497501 -2.108326 89 7 0 -0.947367 -3.456855 -3.241933 90 7 0 -1.003909 3.571142 -2.783057 91 7 0 -1.212680 3.231022 2.965964 92 8 0 -1.180588 -1.272873 -4.026711 93 8 0 -1.422206 -5.500772 -2.240568 94 8 0 -1.304959 1.763907 -4.224453 95 8 0 -1.427627 5.353931 -1.350751 96 8 0 -1.617484 1.448393 4.412985 97 8 0 -1.544406 4.956403 1.439714 98 1 0 -0.193053 3.236705 3.000583 99 1 0 0.012500 3.647386 -2.828418

S75

100 1 0 0.061253 -3.590576 -3.326080 101 1 0 10.024931 3.697612 0.315127 102 6 0 8.948851 3.892985 0.295627 103 6 0 8.388885 3.379953 -1.022357 104 6 0 8.315465 3.228954 1.507988 105 1 0 8.799713 4.972774 0.355865 106 6 0 8.951314 2.279987 -1.674731 107 6 0 7.269216 3.966004 -1.620519 108 6 0 8.838591 2.055851 2.057996 109 6 0 7.157647 3.742211 2.098623 110 6 0 8.418234 1.739016 -2.846668 111 1 0 9.832423 1.811459 -1.239227 112 6 0 6.712150 3.482193 -2.798487 113 8 0 6.737203 5.111352 -1.035142 114 6 0 8.232542 1.384511 3.121139 115 1 0 9.748076 1.638489 1.628642 116 6 0 6.523110 3.123229 3.169825 117 8 0 6.660479 4.949578 1.616980 118 6 0 9.005710 0.505684 -3.505599 119 6 0 7.289583 2.362747 -3.382420 120 1 0 5.850506 3.965713 -3.245404 121 6 0 5.513422 4.998515 -0.458089 122 6 0 8.780783 0.082913 3.670969 123 6 0 7.067254 1.941375 3.653514 124 1 0 5.632300 3.554032 3.613462 125 6 0 5.472689 4.905939 0.962854 126 1 0 10.078793 0.474898 -3.295643 127 1 0 8.874888 0.575035 -4.586887 128 6 0 8.381704 -0.783546 -3.002044 129 8 0 6.785105 1.861325 -4.582714 130 7 0 4.429390 5.006768 -1.205023 131 6 0 8.169409 -1.130412 2.996219 132 1 0 8.597132 0.034740 4.745758 133 1 0 9.862307 0.060438 3.509359 134 8 0 6.512558 1.310510 4.763486 135 7 0 4.349322 4.808455 1.642490 136 6 0 8.875460 -1.409956 -1.856301 137 6 0 7.311153 -1.402687 -3.650745 138 6 0 5.594378 1.217055 -4.528073 139 6 0 3.299519 4.929768 -0.501191 140 6 0 8.712853 -1.627282 1.813042 141 6 0 7.066670 -1.809236 3.518086 142 6 0 5.321570 0.679132 4.621873 143 6 0 3.260266 4.828782 0.873765 144 6 0 8.328972 -2.585264 -1.347806 145 1 0 9.728146 -0.964949 -1.345470 146 6 0 6.736756 -2.583983 -3.191080 147 8 0 6.818341 -0.809515 -4.818362 148 6 0 5.614298 -0.204303 -4.668178 149 7 0 4.483557 1.901589 -4.345857 150 6 0 1.885401 4.916261 -1.019964 151 6 0 8.205260 -2.743815 1.153751 152 1 0 9.591212 -1.134541 1.398304 153 6 0 6.515687 -2.926211 2.896005 154 8 0 6.540523 -1.370360 4.736184

155 6 0 5.336782 -0.748905 4.652793 156 7 0 4.215761 1.378723 4.477946 157 6 0 1.816889 4.736075 1.302824 158 6 0 8.875616 -3.249478 -0.104262 159 6 0 7.246484 -3.144270 -2.028938 160 1 0 5.909689 -3.047659 -3.718007 161 7 0 4.523358 -0.939490 -4.602595 162 6 0 3.389325 1.142224 -4.307509 163 7 0 1.089002 4.807847 0.116856 164 8 0 1.516834 4.961391 -2.165409 165 6 0 7.089139 -3.374108 1.711511 166 1 0 5.669363 -3.445935 3.334184 167 7 0 4.240943 -1.473341 4.575078 168 6 0 3.116238 0.627380 4.402048 169 8 0 1.379492 4.605117 2.416330 170 1 0 8.743978 -4.329977 -0.179900 171 1 0 9.946962 -3.040099 -0.035386 172 8 0 6.768727 -4.355089 -1.553575 173 6 0 3.411395 -0.229559 -4.425813 174 6 0 1.964334 1.570540 -4.069068 175 1 0 0.073070 4.915886 0.099599 176 8 0 6.646011 -4.557100 1.129124 177 6 0 3.128251 -0.747996 4.467787 178 6 0 1.690516 1.076424 4.205820 179 6 0 5.538894 -4.452451 -0.987336 180 6 0 2.021469 -0.750448 -4.183219 181 7 0 1.231541 0.379702 -4.040688 182 8 0 1.550026 2.686453 -3.902786 183 6 0 5.479027 -4.601887 0.432334 184 6 0 1.715736 -1.250086 4.313070 185 7 0 0.941690 -0.098265 4.190118 186 8 0 1.292709 2.203410 4.061109 187 7 0 4.476738 -4.538327 -1.759797 188 8 0 1.694454 -1.906566 -4.040247 189 1 0 0.211905 0.355072 -3.982802 190 7 0 4.366284 -4.910989 1.066369 191 8 0 1.354468 -2.396966 4.268143 192 1 0 -0.079443 -0.111035 4.196115 193 6 0 3.357319 -4.831267 -1.097511 194 6 0 3.307381 -5.039087 0.265878 195 6 0 1.972606 -5.008642 -1.663269 196 6 0 1.905174 -5.466829 0.632969 197 7 0 1.197895 -5.403903 -0.586387 198 8 0 1.613375 -4.804112 -2.799235 199 8 0 1.484560 -5.822593 1.693654 200 1 0 0.198243 -5.578815 -0.672019 201 1 0 5.216607 -0.237107 2.117965 202 6 0 4.787645 -0.574801 1.179477 203 6 0 3.647965 -1.363388 1.165622 204 6 0 5.378556 -0.161935 -0.013278 205 6 0 3.071856 -1.724595 -0.050874 206 1 0 3.162103 -1.700257 2.074529 207 6 0 4.854105 -0.626211 -1.220102 208 6 0 3.710601 -1.410484 -1.252078 209 6 0 1.720046 -2.333448 0.018673

S76

210 1 0 5.350848 -0.340761 -2.140618 211 1 0 3.336251 -1.794151 -2.199082 212 8 0 1.304066 -2.785604 1.103630 213 8 0 -1.658158 -3.166087 -0.309502 214 6 0 -1.884854 -2.292036 0.520766 215 6 0 -3.154350 -1.529451 0.540364 216 8 0 -1.023776 -1.905705 1.434668 217 6 0 -3.311639 -0.399208 1.343818 218 6 0 -4.156145 -1.913345 -0.348642 219 1 0 -0.137993 -2.405568 1.340064 220 6 0 -4.448984 0.380986 1.190240 221 1 0 -2.546102 -0.142520 2.070952 222 6 0 -5.281969 -1.124923 -0.494093 223 1 0 -4.019874 -2.824773 -0.917120 224 6 0 -5.420680 0.047015 0.246068 225 1 0 -4.585224 1.274727 1.791574 226 1 0 -6.063088 -1.386041 -1.201744 227 7 0 0.958199 -2.325599 -1.076541 228 1 0 0.044968 -2.777289 -1.013840 229 1 0 1.269437 -1.969495 -1.970170 230 6 0 6.533130 0.788090 -0.006121 231 1 0 7.493798 0.260537 0.026022 232 1 0 6.521536 1.405390 -0.906833 233 1 0 6.479036 1.439063 0.868627 234 6 0 -6.566904 0.956635 -0.036260 235 1 0 -6.681275 1.695746 0.754114 236 1 0 -6.394576 1.488504 -0.979230 237 1 0 -7.507222 0.405480 -0.143886 ---------------------------------------------------------------------

1.1_AAE-1: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.038238 1.725041 -3.629264 2 6 0 -8.821378 2.976547 -3.275238 3 6 0 -10.038513 -0.131922 1.522825 4 6 0 -9.564979 1.023072 2.148735 5 6 0 -9.934215 2.411501 1.653092 6 6 0 -9.080874 3.010229 0.547764 7 6 0 -9.361743 2.803726 -0.803751 8 6 0 -8.603385 3.372127 -1.831044 9 6 0 -8.592066 0.454501 -3.482198 10 6 0 -8.527148 -2.076928 -3.616784 11 6 0 -8.290544 -2.604477 -2.216586 12 6 0 -9.231984 -2.419707 -1.205349 13 6 0 -9.045385 -2.892037 0.092050 14 6 0 -9.738244 -1.419380 1.976390 15 6 0 -10.088106 -2.651400 1.167225 16 6 0 -7.593485 4.263338 -1.465828 17 6 0 -7.996647 3.839601 0.838073 18 6 0 -7.278824 4.508282 -0.137720 19 6 0 -6.612478 -0.570027 -4.331895 20 6 0 -6.726900 1.798097 -4.107887

21 6 0 -6.006930 0.672563 -4.486225 22 6 0 -8.766767 0.837154 3.280365 23 6 0 -9.019145 -1.523843 3.165406 24 6 0 -8.531262 -0.409842 3.830141 25 6 0 -7.844348 -3.555836 0.365914 26 6 0 -7.119842 -3.294579 -1.890779 27 6 0 -6.875028 -3.774182 -0.607622 28 1 0 -7.930779 -0.511812 4.726343 29 1 0 -10.636774 -0.026840 0.618610 30 1 0 -9.917766 3.093664 2.506168 31 1 0 -10.964839 2.367078 1.287526 32 1 0 -10.189718 2.149054 -1.071415 33 1 0 -6.459727 5.166850 0.125941 34 1 0 -5.003821 0.758067 -4.890574 35 1 0 -9.609254 0.367935 -3.103889 36 1 0 -10.158598 -1.900828 -1.443655 37 1 0 -5.974642 -4.338120 -0.385344 38 1 0 -11.061486 -2.510699 0.689043 39 1 0 -10.150860 -3.519051 1.826147 40 1 0 -9.604937 -1.999910 -3.785915 41 1 0 -8.115284 -2.774924 -4.347548 42 1 0 -8.520013 3.794925 -3.931346 43 1 0 -9.885031 2.780563 -3.438441 44 8 0 -6.177619 3.065480 -4.265308 45 8 0 -6.860133 4.911588 -2.459648 46 8 0 -6.285462 -3.639947 -2.942485 47 8 0 -5.961164 -1.714168 -4.771939 48 8 0 -7.715531 -4.131599 1.625350 49 8 0 -8.742342 -2.789552 3.683043 50 8 0 -7.585253 3.954803 2.167883 51 8 0 -8.108022 1.935894 3.843352 52 6 0 -5.555296 4.523893 -2.503161 53 6 0 -5.218410 3.466134 -3.394866 54 7 0 -4.021894 2.919837 -3.422750 55 7 0 -4.676376 5.105587 -1.713951 56 6 0 -3.151653 3.501519 -2.597213 57 6 0 -3.452920 4.582714 -1.797527 58 6 0 -1.719489 3.112521 -2.360673 59 6 0 -2.192837 5.005113 -1.080596 60 7 0 -1.215055 4.113256 -1.538287 61 8 0 -1.151335 2.124526 -2.753060 62 1 0 -0.243368 4.178206 -1.230116 63 8 0 -2.027696 5.901335 -0.299863 64 6 0 -4.862917 -2.126623 -4.085833 65 6 0 -5.037873 -3.130924 -3.091593 66 6 0 -7.902010 -0.711474 -3.815788 67 7 0 -4.030737 -3.670982 -2.434598 68 7 0 -3.682633 -1.653218 -4.426542 69 6 0 -7.410163 -3.059335 3.704188 70 6 0 -6.840632 -3.676326 2.550932 71 6 0 -6.575130 3.087341 2.437160 72 6 0 -6.844206 2.026563 3.343946 73 7 0 -5.545645 -3.892935 2.428812 74 7 0 -6.704963 -2.716797 4.760104 75 7 0 -5.428200 3.203720 1.796454

S77

76 7 0 -5.958226 1.089645 3.625976 77 6 0 -2.675677 -2.215781 -3.764650 78 6 0 -4.800217 1.231842 2.986049 79 6 0 -2.843459 -3.194129 -2.801815 80 6 0 -5.405469 -2.972661 4.635097 81 6 0 -4.843011 -3.519226 3.501037 82 6 0 -4.548871 2.254017 2.095053 83 6 0 -3.181644 2.043416 1.510548 84 6 0 -3.598065 0.321013 3.002125 85 6 0 -1.200739 -1.949182 -3.922592 86 6 0 -1.477486 -3.616203 -2.321717 87 6 0 -4.320758 -2.730995 5.649433 88 6 0 -3.362355 -3.650770 3.730250 89 7 0 -2.681450 0.922814 2.143438 90 7 0 -3.164889 -3.239193 5.036892 91 7 0 -0.591227 -2.877861 -3.078868 92 8 0 -3.448463 -0.715003 3.599955 93 8 0 -2.631278 2.700209 0.652629 94 8 0 -4.394035 -2.241270 6.739956 95 8 0 -2.516323 -4.042122 2.963246 96 8 0 -0.642943 -1.126856 -4.598077 97 8 0 -1.191162 -4.420095 -1.463558 98 1 0 0.413542 -2.860727 -2.885562 99 1 0 -2.241457 -3.114390 5.429705 100 1 0 -1.725638 0.565561 1.960604 101 1 0 10.681048 -3.161112 -0.635617 102 6 0 9.616851 -3.412489 -0.609003 103 6 0 9.032499 -2.929259 0.704253 104 6 0 8.932082 -2.770921 -1.799816 105 1 0 9.521969 -4.498046 -0.674061 106 6 0 9.599994 -1.894804 1.443586 107 6 0 7.871292 -3.516282 1.212821 108 6 0 9.316084 -1.495370 -2.224562 109 6 0 7.888004 -3.387494 -2.494389 110 6 0 9.058789 -1.439346 2.649663 111 1 0 10.504619 -1.419160 1.068017 112 6 0 7.307915 -3.129015 2.418791 113 8 0 7.378846 -4.600284 0.499535 114 6 0 8.675811 -0.810366 -3.256200 115 1 0 10.147302 -1.009904 -1.714509 116 6 0 7.220641 -2.747465 -3.531218 117 8 0 7.485425 -4.682930 -2.157775 118 6 0 9.685986 -0.265039 3.379459 119 6 0 7.921032 -2.097432 3.125410 120 1 0 6.428420 -3.624390 2.815156 121 6 0 6.199718 -4.538087 -0.156935 122 6 0 9.116702 0.574248 -3.694899 123 6 0 7.605696 -1.461189 -3.872404 124 1 0 6.394740 -3.234265 -4.036925 125 6 0 6.254455 -4.720731 -1.571272 126 1 0 10.757807 -0.256004 3.160406 127 1 0 9.563276 -0.400650 4.455826 128 6 0 9.104278 1.084031 2.984275 129 8 0 7.410595 -1.751051 4.377997 130 7 0 5.068926 -4.380429 0.493665

131 6 0 8.519124 1.696624 -2.869987 132 1 0 8.849589 0.717569 -4.743737 133 1 0 10.206282 0.629710 -3.613535 134 8 0 6.888106 -0.763661 -4.845739 135 7 0 5.181554 -4.892046 -2.312310 136 6 0 9.570212 1.816887 1.891132 137 6 0 8.044843 1.638721 3.703686 138 6 0 6.231920 -1.071222 4.349162 139 6 0 3.991824 -4.497606 -0.285009 140 6 0 9.184272 2.201173 -1.751553 141 6 0 7.301839 2.291633 -3.208545 142 6 0 5.699245 -0.294004 -4.386689 143 6 0 4.037522 -4.802423 -1.627207 144 6 0 9.012321 3.040911 1.509085 145 1 0 10.381409 1.404646 1.292305 146 6 0 7.505154 2.880455 3.413514 147 8 0 7.503028 0.892085 4.744770 148 6 0 6.293493 0.344861 4.457864 149 7 0 5.098046 -1.725334 4.204034 150 6 0 2.557881 -4.327318 0.122583 151 6 0 8.676899 3.236832 -0.968686 152 1 0 10.151174 1.776411 -1.486916 153 6 0 6.743441 3.318737 -2.456212 154 8 0 6.669290 1.878632 -4.383124 155 6 0 5.567637 1.109245 -4.187420 156 7 0 4.744535 -1.145785 -4.074177 157 6 0 2.616029 -4.975122 -2.114200 158 6 0 9.437266 3.749876 0.239361 159 6 0 7.993695 3.559035 2.309307 160 1 0 6.698499 3.290705 4.009192 161 7 0 5.246782 1.120532 4.270191 162 6 0 4.034304 -0.929552 4.090975 163 7 0 1.822336 -4.669296 -0.992624 164 8 0 2.157238 -3.960511 1.203645 165 6 0 7.435894 3.764960 -1.337791 166 1 0 5.802583 3.773736 -2.747136 167 7 0 4.451498 1.672095 -3.769430 168 6 0 3.644026 -0.563836 -3.611541 169 8 0 2.217495 -5.317883 -3.189899 170 1 0 9.269491 4.822986 0.347849 171 1 0 10.505927 3.584561 0.075305 172 8 0 7.452771 4.804849 1.988812 173 6 0 4.117329 0.448725 4.064195 174 6 0 2.591852 -1.317468 3.891215 175 1 0 0.800951 -4.617841 -1.040193 176 8 0 6.954590 4.854467 -0.621331 177 6 0 3.484598 0.799146 -3.500746 178 6 0 2.445605 -1.225633 -3.005335 179 6 0 6.151058 4.777629 1.601682 180 6 0 2.764508 0.997296 3.701161 181 7 0 1.912005 -0.099230 3.759954 182 8 0 2.104328 -2.413177 3.832072 183 6 0 5.884264 4.725888 0.201159 184 6 0 2.156084 1.068115 -2.848142 185 7 0 1.622117 -0.194020 -2.590578

S78

186 8 0 2.245512 -2.411452 -2.884300 187 7 0 5.200577 4.820809 2.510338 188 8 0 2.475919 2.118270 3.362822 189 1 0 1.008877 -0.055537 3.276239 190 7 0 4.662952 4.661087 -0.289027 191 8 0 1.691285 2.138182 -2.548597 192 1 0 0.822614 -0.398982 -1.983701 193 6 0 3.970519 4.784151 1.999898 194 6 0 3.711502 4.690914 0.647435 195 6 0 2.661907 4.881415 2.740071 196 6 0 2.215954 4.666099 0.450153 197 7 0 1.691585 4.772476 1.721612 198 8 0 2.451165 5.062610 3.902165 199 8 0 1.600953 4.556503 -0.586249 200 1 0 0.696607 4.779366 1.904819 201 8 0 0.288606 -1.719881 -0.635223 202 6 0 -0.646524 -1.994231 0.134596 203 6 0 -2.016467 -1.435028 -0.118544 204 7 0 -0.483073 -2.771201 1.206428 205 6 0 -2.134249 -0.402354 -1.055113 206 6 0 -3.170259 -1.912205 0.504861 207 1 0 0.421958 -3.210214 1.356261 208 1 0 -1.238668 -3.016644 1.828856 209 6 0 -3.365648 0.179121 -1.310577 210 1 0 -1.260016 -0.051251 -1.593277 211 6 0 -4.399086 -1.291990 0.277330 212 1 0 -3.134385 -2.779210 1.157442 213 6 0 -4.511868 -0.217305 -0.608223 214 1 0 -3.440246 0.954964 -2.067124 215 1 0 -5.275512 -1.662883 0.801670 216 8 0 0.027727 0.383705 1.733133 217 6 0 0.678649 0.893300 0.799751 218 6 0 2.109193 0.542915 0.557022 219 7 0 0.131465 1.775430 -0.044118 220 6 0 2.985892 1.462610 -0.021800 221 6 0 2.567670 -0.735855 0.870615 222 1 0 0.579959 2.019666 -0.924999 223 1 0 -0.845250 2.028704 0.086921 224 6 0 4.280546 1.086493 -0.347248 225 1 0 2.639710 2.451520 -0.290929 226 6 0 3.877607 -1.100057 0.570257 227 1 0 1.890652 -1.454552 1.319113 228 6 0 4.734546 -0.208926 -0.082288 229 1 0 4.936391 1.800589 -0.843918 230 1 0 4.230031 -2.090748 0.845503 231 6 0 6.135575 -0.588202 -0.485981 232 1 0 6.293054 -1.663269 -0.338386 233 1 0 6.268330 -0.391191 -1.559230 234 6 0 -5.805805 0.529546 -0.843420 235 1 0 -6.077820 0.418921 -1.899238 236 1 0 -5.619391 1.606310 -0.698680 237 6 0 7.168539 0.209924 0.303817 238 1 0 7.072170 -0.002216 1.373485 239 1 0 8.187813 -0.039169 -0.004917 240 1 0 7.026460 1.286846 0.161306

241 6 0 -6.979021 0.086435 0.015292 242 1 0 -7.877845 0.642996 -0.258467 243 1 0 -7.187823 -0.976519 -0.131327 244 1 0 -6.793704 0.244212 1.086376 ---------------------------------------------------------------------

1.1_AAE-2: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.364703 -1.005712 -2.992930 2 6 0 -8.966416 0.298819 -3.482529 3 6 0 -8.830241 1.829218 2.032303 4 6 0 -8.287758 3.006196 1.514123 5 6 0 -8.887823 3.686589 0.299201 6 6 0 -8.309157 3.150573 -0.996328 7 6 0 -8.885354 2.060895 -1.648835 8 6 0 -8.354695 1.515144 -2.817327 9 6 0 -8.875044 -1.649391 -1.866146 10 6 0 -8.957340 -3.502225 -0.145831 11 6 0 -8.343771 -2.978593 1.137046 12 6 0 -8.855425 -1.862484 1.795412 13 6 0 -8.295374 -1.358887 2.971400 14 6 0 -8.267814 1.152605 3.113159 15 6 0 -8.871286 -0.130926 3.646179 16 6 0 -7.221797 2.130655 -3.351130 17 6 0 -7.162966 3.706505 -1.569403 18 6 0 -6.614176 3.226524 -2.752410 19 6 0 -7.294288 -3.422024 -2.076250 20 6 0 -7.293976 -1.623199 -3.644052 21 6 0 -6.755787 -2.829866 -3.212951 22 6 0 -7.152783 3.514701 2.145803 23 6 0 -7.113157 1.697878 3.679800 24 6 0 -6.550773 2.881568 3.225629 25 6 0 -7.187284 -2.030061 3.491899 26 6 0 -7.220011 -3.590676 1.695077 27 6 0 -6.633326 -3.142684 2.870128 28 1 0 -5.673881 3.305287 3.702908 29 1 0 -9.730368 1.423138 1.573681 30 1 0 -8.714420 4.762446 0.360349 31 1 0 -9.968099 3.514589 0.297713 32 1 0 -9.782866 1.614243 -1.223888 33 1 0 -5.744031 3.698406 -3.195646 34 1 0 -5.928561 -3.293138 -3.740756 35 1 0 -9.717868 -1.195701 -1.346876 36 1 0 -9.732884 -1.367331 1.382860 37 1 0 -5.773966 -3.649040 3.296067 38 1 0 -9.950864 -0.109142 3.471758 39 1 0 -8.702556 -0.194389 4.722727 40 1 0 -10.031793 -3.297628 -0.128161 41 1 0 -8.818069 -4.583165 -0.200709 42 1 0 -8.839031 0.372652 -4.564124 43 1 0 -10.038910 0.285185 -3.267977 44 8 0 -6.788783 -1.013758 -4.792762

S79

45 8 0 -6.751911 1.652642 -4.573119 46 8 0 -6.725523 -4.715844 1.047021 47 8 0 -6.781800 -4.638411 -1.634043 48 8 0 -6.668483 -1.605654 4.714711 49 8 0 -6.580191 1.056544 4.792087 50 8 0 -6.616406 4.829626 -0.957484 51 8 0 -6.648750 4.735862 1.706294 52 6 0 -5.559572 1.013326 -4.570071 53 6 0 -5.580591 -0.411124 -4.672461 54 7 0 -4.484626 -1.139906 -4.670639 55 7 0 -4.444795 1.709240 -4.494227 56 6 0 -3.365742 -0.418489 -4.605514 57 6 0 -3.345690 0.956719 -4.530729 58 6 0 -1.950322 -0.920640 -4.529364 59 6 0 -1.911807 1.409835 -4.451026 60 7 0 -1.163809 0.230873 -4.505706 61 8 0 -1.579013 -2.063132 -4.449319 62 1 0 -0.144898 0.195168 -4.575058 63 8 0 -1.496509 2.529923 -4.305950 64 6 0 -5.565068 -4.582649 -1.022549 65 6 0 -5.539588 -4.579450 0.400159 66 6 0 -8.365385 -2.854207 -1.381825 67 7 0 -4.425710 -4.487185 1.096653 68 7 0 -4.470540 -4.556593 -1.755688 69 6 0 -5.399761 0.404796 4.656477 70 6 0 -5.444384 -1.019715 4.672896 71 6 0 -5.421815 4.702969 -0.326738 72 6 0 -5.437305 4.690065 1.097983 73 7 0 -4.361611 -1.769127 4.665299 74 7 0 -4.274017 1.083135 4.568804 75 7 0 -4.307333 4.658756 -1.026666 76 7 0 -4.342994 4.658566 1.830236 77 6 0 -3.350456 -4.521199 -1.036217 78 6 0 -3.223946 4.650566 1.108093 79 6 0 -3.331256 -4.462484 0.341535 80 6 0 -3.187575 0.310445 4.551940 81 6 0 -3.228894 -1.067755 4.624232 82 6 0 -3.210451 4.642884 -0.269585 83 6 0 -1.777690 4.637803 -0.725099 84 6 0 -1.795608 4.655313 1.591941 85 6 0 -1.925770 -4.452671 -1.524932 86 6 0 -1.901507 -4.333533 0.790902 87 6 0 -1.745305 0.741719 4.440710 88 6 0 -1.814457 -1.590062 4.586301 89 7 0 -1.032469 4.789378 0.430606 90 7 0 -1.018830 -0.443438 4.519349 91 7 0 -1.152449 -4.435146 -0.369995 92 8 0 -1.391859 4.548227 2.719087 93 8 0 -1.381452 4.501790 -1.857560 94 8 0 -1.320101 1.857577 4.282368 95 8 0 -1.442950 -2.732861 4.572844 96 8 0 -1.540372 -4.377559 -2.664686 97 8 0 -1.506879 -4.139560 1.913726 98 1 0 -0.134364 -4.348747 -0.388826 99 1 0 -0.001326 -0.493821 4.456408

100 1 0 -0.013995 4.804797 0.439731 101 1 0 10.014912 -2.800038 2.247738 102 6 0 8.934442 -2.919390 2.370932 103 6 0 8.356332 -1.627420 2.919201 104 6 0 8.327583 -3.283913 1.027174 105 1 0 8.758317 -3.728549 3.081828 106 6 0 8.915088 -0.384515 2.611194 107 6 0 7.207656 -1.634403 3.712678 108 6 0 8.857414 -2.782490 -0.164407 109 6 0 7.188426 -4.085331 0.927961 110 6 0 8.345245 0.816116 3.033233 111 1 0 9.828163 -0.353346 2.019269 112 6 0 6.604127 -0.467989 4.166869 113 8 0 6.686297 -2.868096 4.087305 114 6 0 8.281640 -3.029995 -1.410436 115 1 0 9.750943 -2.162121 -0.116498 116 6 0 6.592961 -4.387864 -0.289879 117 8 0 6.657819 -4.634303 2.091615 118 6 0 8.947486 2.171260 2.713876 119 6 0 7.176560 0.736773 3.792313 120 1 0 5.712436 -0.501805 4.782203 121 6 0 5.476522 -3.190819 3.559759 122 6 0 8.849378 -2.443868 -2.688797 123 6 0 7.144812 -3.840955 -1.437618 124 1 0 5.716788 -5.025190 -0.337306 125 6 0 5.460182 -4.129554 2.491798 126 1 0 10.021650 2.046664 2.549541 127 1 0 8.811519 2.836969 3.568373 128 6 0 8.345452 2.809287 1.477501 129 8 0 6.657685 1.942456 4.245515 130 7 0 4.383057 -2.652261 4.056106 131 6 0 8.249428 -1.094942 -3.036955 132 1 0 8.676129 -3.138580 -3.512918 133 1 0 9.929761 -2.321931 -2.568558 134 8 0 6.604572 -4.149632 -2.682637 135 7 0 4.349575 -4.529186 1.906525 136 6 0 8.850635 2.488049 0.216479 137 6 0 7.289949 3.724711 1.523942 138 6 0 5.494033 2.409647 3.745692 139 6 0 3.268205 -3.078600 3.465941 140 6 0 8.816035 0.087314 -2.557062 141 6 0 7.121396 -0.975469 -3.853494 142 6 0 5.398545 -3.610149 -2.984350 143 6 0 3.248798 -3.982745 2.423541 144 6 0 8.343376 3.017041 -0.968395 145 1 0 9.684052 1.789958 0.158430 146 6 0 6.744587 4.277892 0.369547 147 8 0 6.792614 4.148173 2.759392 148 6 0 5.558262 3.659157 3.059530 149 7 0 4.366230 1.759625 3.939829 150 6 0 1.850804 -2.688244 3.790242 151 6 0 8.295963 1.346286 -2.851746 152 1 0 9.709071 0.022579 -1.938062 153 6 0 6.562209 0.255286 -4.176623 154 8 0 6.585275 -2.130900 -4.416673

S80

155 6 0 5.387113 -2.540446 -3.925644 156 7 0 4.302544 -4.102972 -2.446312 157 6 0 1.808766 -4.216873 2.029254 158 6 0 8.921599 2.615139 -2.309752 159 6 0 7.272114 3.906858 -0.859736 160 1 0 5.929877 4.993120 0.429789 161 7 0 4.485026 4.327165 2.693148 162 6 0 3.293556 2.436213 3.530637 163 7 0 1.072753 -3.428520 2.915332 164 8 0 1.483900 -1.890596 4.616165 165 6 0 7.157429 1.396094 -3.657519 166 1 0 5.688978 0.319077 -4.816523 167 7 0 4.277347 -1.966513 -4.341606 168 6 0 3.187699 -3.520775 -2.886345 169 8 0 1.380346 -4.924527 1.158301 170 1 0 8.776944 3.426695 -3.024796 171 1 0 9.996810 2.452606 -2.190851 172 8 0 6.760127 4.474711 -2.024279 173 6 0 3.342664 3.700577 2.983881 174 6 0 1.859338 1.983875 3.552402 175 1 0 0.053195 -3.421069 2.915073 176 8 0 6.662509 2.653277 -3.985244 177 6 0 3.175273 -2.494972 -3.807532 178 6 0 1.764020 -3.850720 -2.521229 179 6 0 5.535612 4.026614 -2.409430 180 6 0 1.930408 4.128382 2.665253 181 7 0 1.130177 3.078471 3.119810 182 8 0 1.452425 0.881230 3.825114 183 6 0 5.486238 3.025159 -3.422700 184 6 0 1.745135 -2.084596 -4.041347 185 7 0 0.992528 -2.954197 -3.267061 186 8 0 1.373788 -4.704140 -1.773564 187 7 0 4.454321 4.542593 -1.863835 188 8 0 1.568032 5.109559 2.070020 189 1 0 0.113160 3.086407 3.043110 190 7 0 4.359653 2.499353 -3.855524 191 8 0 1.348405 -1.175120 -4.728880 192 1 0 -0.021690 -3.031247 -3.334880 193 6 0 3.321990 4.037011 -2.349578 194 6 0 3.276542 3.032983 -3.295083 195 6 0 1.909436 4.395852 -1.972630 196 6 0 1.833364 2.688349 -3.547172 197 7 0 1.113908 3.626560 -2.821758 198 8 0 1.530063 5.136742 -1.102137 199 8 0 1.384365 1.758057 -4.173651 200 1 0 0.095383 3.683956 -2.796604 201 8 0 0.716688 -2.159115 -0.211514 202 6 0 0.045413 -1.393488 0.475241 203 6 0 -1.426711 -1.211418 0.249600 204 7 0 0.571136 -0.690058 1.512798 205 6 0 -1.969976 -1.446849 -1.012442 206 6 0 -2.276034 -0.881379 1.304110 207 1 0 1.576766 -0.726366 1.612414 208 1 0 0.137040 0.173147 1.818769 209 6 0 -3.344587 -1.330717 -1.212216

210 1 0 -1.306568 -1.725366 -1.827517 211 6 0 -3.644607 -0.781321 1.108289 212 1 0 -1.848069 -0.726382 2.283107 213 6 0 -4.199647 -0.990076 -0.157222 214 1 0 -3.768787 -1.553063 -2.189752 215 1 0 -4.298955 -0.548853 1.946764 216 8 0 -0.384624 2.014841 0.509976 217 6 0 0.124137 1.624549 -0.539831 218 6 0 1.593278 1.357814 -0.648445 219 7 0 -0.595687 1.368642 -1.653482 220 6 0 2.115375 0.333506 -1.442495 221 6 0 2.451583 2.142302 0.119742 222 1 0 -0.142585 1.282454 -2.553504 223 1 0 -1.580823 1.590068 -1.633587 224 6 0 3.481703 0.079048 -1.419184 225 1 0 1.451979 -0.286589 -2.039549 226 6 0 3.816252 1.883701 0.133982 227 1 0 2.025824 2.979358 0.657594 228 6 0 4.343762 0.829568 -0.615159 229 1 0 3.897348 -0.726349 -2.018044 230 1 0 4.487680 2.502408 0.726501 231 6 0 5.786357 0.435981 -0.474732 232 1 0 6.194610 0.133800 -1.445345 233 1 0 6.372096 1.292162 -0.119217 234 6 0 -5.688675 -0.863887 -0.347993 235 1 0 -6.191890 -1.623273 0.264303 236 1 0 -5.943236 -1.077136 -1.390628 237 6 0 5.930196 -0.723039 0.515396 238 1 0 5.398640 -1.613634 0.157957 239 1 0 6.982416 -0.982116 0.646028 240 1 0 5.515082 -0.446752 1.491856 241 6 0 -6.245996 0.508299 0.033350 242 1 0 -7.332754 0.514112 -0.085320 243 1 0 -6.025742 0.765938 1.075772 244 1 0 -5.828905 1.292941 -0.608193 ---------------------------------------------------------------------

1.1_AAE-3: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.653533 0.841265 2.575836 2 6 0 9.209838 2.196138 2.181129 3 6 0 8.723821 0.013489 -3.035507 4 6 0 8.073870 1.234906 -3.217045 5 6 0 8.663486 2.565903 -2.796511 6 6 0 8.168967 2.985071 -1.423988 7 6 0 8.816283 2.481650 -0.295178 8 6 0 8.459514 2.806290 1.011612 9 6 0 9.183608 -0.357999 2.100205 10 6 0 9.202941 -2.901710 1.882964 11 6 0 8.524609 -3.365213 0.604910 12 6 0 8.932502 -2.877996 -0.636910 13 6 0 8.321737 -3.221626 -1.846495

S81

14 6 0 8.118911 -1.202348 -3.363702 15 6 0 8.778336 -2.554058 -3.134933 16 6 0 7.392143 3.694234 1.169188 17 6 0 7.091688 3.852342 -1.206394 18 6 0 6.702350 4.212892 0.079953 19 6 0 7.546702 -1.609679 3.298534 20 6 0 7.543790 0.761704 3.420133 21 6 0 6.981672 -0.446270 3.808264 22 6 0 6.785119 1.213007 -3.753359 23 6 0 6.842649 -1.146452 -3.925588 24 6 0 6.150623 0.040285 -4.136178 25 6 0 7.283666 -4.157343 -1.778732 26 6 0 7.458723 -4.269816 0.605084 27 6 0 6.855094 -4.693474 -0.569249 28 1 0 5.167013 0.054258 -4.591552 29 1 0 9.728387 0.007598 -2.615476 30 1 0 8.406359 3.333025 -3.529222 31 1 0 9.753147 2.479683 -2.760325 32 1 0 9.652086 1.799381 -0.446118 33 1 0 5.897905 4.927309 0.227336 34 1 0 6.142213 -0.480763 4.493884 35 1 0 10.050132 -0.324065 1.441786 36 1 0 9.760780 -2.170551 -0.665161 37 1 0 6.037995 -5.406920 -0.544306 38 1 0 9.861836 -2.412387 -3.084791 39 1 0 8.562206 -3.210546 -3.979987 40 1 0 10.267106 -2.758187 1.673792 41 1 0 9.110615 -3.682027 2.640556 42 1 0 9.164370 2.873129 3.036467 43 1 0 10.259391 2.076632 1.897327 44 8 0 7.098432 1.959389 3.954922 45 8 0 7.069292 4.147754 2.448968 46 8 0 6.990592 -4.766635 1.824189 47 8 0 7.068761 -2.855175 3.703275 48 8 0 6.637553 -4.582946 -2.944276 49 8 0 6.326718 -2.360826 -4.359181 50 8 0 6.454460 4.476349 -2.280379 51 8 0 6.226132 2.454318 -3.987331 52 6 0 5.887113 3.715876 2.957984 53 6 0 5.882842 2.479066 3.673836 54 7 0 4.785527 1.926867 4.143431 55 7 0 4.812969 4.459174 2.814987 56 6 0 3.699402 2.683326 3.962455 57 6 0 3.719341 3.922903 3.360523 58 6 0 2.281351 2.383176 4.370111 59 6 0 2.340761 4.524719 3.457171 60 7 0 1.591411 3.561272 4.159331 61 8 0 1.826228 1.325807 4.742544 62 1 0 0.577327 3.586017 4.218487 63 8 0 1.944243 5.577335 3.049968 64 6 0 5.851382 -3.217097 3.234263 65 6 0 5.806274 -4.243212 2.243541 66 6 0 8.639968 -1.601855 2.430321 67 7 0 4.675864 -4.676838 1.725823 68 7 0 4.774155 -2.610396 3.685760

69 6 0 5.222932 -2.852085 -3.762614 70 6 0 5.373013 -4.091745 -3.073493 71 6 0 5.199150 4.053307 -2.602218 72 6 0 5.079430 2.890992 -3.419998 73 7 0 4.354727 -4.739751 -2.550130 74 7 0 4.079355 -2.209405 -3.843326 75 7 0 4.156552 4.765225 -2.225539 76 7 0 3.921013 2.353197 -3.735499 77 6 0 3.641807 -3.060309 3.149427 78 6 0 2.878700 3.068523 -3.311229 79 6 0 3.592558 -4.069689 2.214099 80 6 0 3.068150 -2.861456 -3.273897 81 6 0 3.187823 -4.103122 -2.689137 82 6 0 2.987843 4.264075 -2.632883 83 6 0 1.596913 4.845305 -2.495109 84 6 0 1.423433 2.774209 -3.544453 85 6 0 2.245769 -2.539523 3.371407 86 6 0 2.148223 -4.298242 1.849646 87 6 0 1.647404 -2.392077 -3.141701 88 6 0 1.817396 -4.529563 -2.223949 89 7 0 0.763756 3.935361 -3.160856 90 7 0 0.984790 -3.448758 -2.533266 91 7 0 1.434404 -3.366768 2.600653 92 8 0 0.942703 1.743153 -3.946259 93 8 0 1.240465 5.858494 -1.954055 94 8 0 1.197705 -1.323600 -3.473270 95 8 0 1.489119 -5.552068 -1.684425 96 8 0 1.912873 -1.587828 4.031635 97 8 0 1.701413 -5.093344 1.063326 98 1 0 0.416400 -3.379180 2.673496 99 1 0 -0.030374 -3.481549 -2.455738 100 1 0 -0.239214 4.094301 -3.266123 101 1 0 -9.901017 -3.964166 0.533517 102 6 0 -8.825988 -4.154278 0.466302 103 6 0 -8.322506 -3.648709 -0.876150 104 6 0 -8.137059 -3.463043 1.633551 105 1 0 -8.665558 -5.231531 0.535759 106 6 0 -8.898754 -2.533902 -1.492061 107 6 0 -7.230811 -4.240836 -1.517854 108 6 0 -8.645848 -2.284488 2.185415 109 6 0 -6.949140 -3.962029 2.177482 110 6 0 -8.384997 -1.967663 -2.659306 111 1 0 -9.776853 -2.081845 -1.033902 112 6 0 -6.674044 -3.710764 -2.676425 113 8 0 -6.696619 -5.404328 -0.961826 114 6 0 -7.996704 -1.593555 3.209222 115 1 0 -9.579283 -1.884576 1.793028 116 6 0 -6.266028 -3.316852 3.203912 117 8 0 -6.484012 -5.181719 1.687964 118 6 0 -9.012667 -0.759016 -3.328341 119 6 0 -7.243861 -2.560340 -3.202712 120 1 0 -5.806140 -4.169013 -3.136585 121 6 0 -5.442165 -5.323256 -0.443321 122 6 0 -8.514249 -0.287343 3.774850 123 6 0 -6.801238 -2.129653 3.688262

S82

124 1 0 -5.347694 -3.728991 3.607176 125 6 0 -5.329038 -5.189713 0.974752 126 1 0 -10.086073 -0.769206 -3.116840 127 1 0 -8.883720 -0.843298 -4.408960 128 6 0 -8.455949 0.574522 -2.862468 129 8 0 -6.719079 -1.971389 -4.352777 130 7 0 -4.400013 -5.336927 -1.244213 131 6 0 -7.962126 0.932324 3.058212 132 1 0 -8.270490 -0.227224 4.836748 133 1 0 -9.603601 -0.270505 3.677288 134 8 0 -6.212843 -1.447236 4.750959 135 7 0 -4.174468 -5.058531 1.588846 136 6 0 -8.949171 1.169811 -1.699641 137 6 0 -7.476007 1.277788 -3.566775 138 6 0 -5.603342 -1.220727 -4.202006 139 6 0 -3.233630 -5.220772 -0.604683 140 6 0 -8.605117 1.397417 1.913736 141 6 0 -6.864633 1.670822 3.508887 142 6 0 -5.036814 -0.813916 4.549654 143 6 0 -3.125883 -5.082323 0.762548 144 6 0 -8.493221 2.398080 -1.233629 145 1 0 -9.729689 0.654805 -1.141969 146 6 0 -7.001637 2.521471 -3.152804 147 8 0 -6.938274 0.697020 -4.725654 148 6 0 -5.703845 0.173980 -4.497951 149 7 0 -4.482817 -1.782145 -3.795533 150 6 0 -1.849289 -5.165382 -1.200039 151 6 0 -8.228928 2.556576 1.242869 152 1 0 -9.474342 0.850242 1.552457 153 6 0 -6.446907 2.840152 2.872912 154 8 0 -6.233043 1.261692 4.693408 155 6 0 -5.043702 0.620432 4.570722 156 7 0 -3.942424 -1.522087 4.369647 157 6 0 -1.667619 -4.926806 1.113449 158 6 0 -9.022323 3.014834 0.040224 159 6 0 -7.506965 3.051962 -1.974009 160 1 0 -6.240887 3.045631 -3.721773 161 7 0 -4.664134 0.982093 -4.466597 162 6 0 -3.450211 -0.942973 -3.752856 163 7 0 -0.999647 -5.009519 -0.102955 164 8 0 -1.525097 -5.204896 -2.357562 165 6 0 -7.134539 3.270748 1.739404 166 1 0 -5.614571 3.415724 3.266997 167 7 0 -3.937416 1.327583 4.473887 168 6 0 -2.838106 -0.784062 4.263104 169 8 0 -1.178512 -4.743485 2.199531 170 1 0 -8.986130 4.102605 -0.033392 171 1 0 -10.065193 2.714080 0.174412 172 8 0 -7.137769 4.308197 -1.524091 173 6 0 -3.529629 0.384249 -4.110122 174 6 0 -2.050194 -1.225999 -3.282895 175 1 0 0.015444 -5.100833 -0.165332 176 8 0 -6.861037 4.515590 1.179464 177 6 0 -2.833380 0.590712 4.336791 178 6 0 -1.424242 -1.259519 4.061035

179 6 0 -5.902006 4.576230 -1.026247 180 6 0 -2.193702 1.024761 -3.850983 181 7 0 -1.373487 -0.016097 -3.420407 182 8 0 -1.624277 -2.263880 -2.843617 183 6 0 -5.779506 4.753955 0.386993 184 6 0 -1.413234 1.068207 4.174065 185 7 0 -0.654054 -0.092703 4.046430 186 8 0 -1.033867 -2.387840 3.921944 187 7 0 -4.908690 4.801144 -1.860745 188 8 0 -1.920569 2.198845 -3.902739 189 1 0 -0.361871 0.069057 -3.321094 190 7 0 -4.707729 5.288248 0.936012 191 8 0 -1.018965 2.206561 4.111729 192 1 0 0.365186 -0.118894 4.115572 193 6 0 -3.808600 5.279381 -1.277637 194 6 0 -3.733606 5.569692 0.071124 195 6 0 -2.471273 5.586930 -1.908814 196 6 0 -2.404658 6.235214 0.345107 197 7 0 -1.736755 6.178739 -0.894088 198 8 0 -2.095249 5.336720 -3.029076 199 8 0 -2.008292 6.749503 1.349256 200 1 0 -0.754621 6.414042 -1.016908 201 1 0 -4.859525 0.219911 2.174772 202 6 0 -4.591600 0.732631 1.257367 203 6 0 -3.615992 1.714581 1.243636 204 6 0 -5.230761 0.348081 0.081915 205 6 0 -3.224498 2.268936 0.027591 206 1 0 -3.111293 2.058924 2.141033 207 6 0 -4.894100 0.978594 -1.112292 208 6 0 -3.881861 1.927985 -1.155190 209 6 0 -2.004491 3.117061 0.070912 210 1 0 -5.424304 0.692445 -2.012872 211 1 0 -3.625650 2.416688 -2.094086 212 8 0 -1.683256 3.713450 1.102675 213 8 0 1.409784 3.007498 -0.490390 214 6 0 1.433387 2.191243 0.436184 215 6 0 2.362986 1.033447 0.352843 216 6 0 2.975917 0.495881 1.482721 217 6 0 2.757651 0.620232 -0.920780 218 1 0 0.005483 3.076276 1.592592 219 6 0 4.067399 -0.349325 1.331775 220 1 0 2.659834 0.763094 2.485801 221 6 0 3.823505 -0.250220 -1.064396 222 1 0 2.242155 1.003346 -1.794025 223 6 0 4.523401 -0.695528 0.060503 224 1 0 4.618987 -0.666705 2.212529 225 1 0 4.168842 -0.514423 -2.061000 226 7 0 -1.262757 3.158594 -1.046601 227 1 0 -0.318923 3.529174 -0.944583 228 1 0 -1.455795 2.571440 -1.846519 229 6 0 -6.118690 -0.854374 0.080496 230 1 0 -6.736795 -0.876949 0.982859 231 1 0 -6.792738 -0.835028 -0.781684 232 6 0 5.878068 -1.312818 -0.105634 233 1 0 6.139448 -1.913935 0.770780

S83

234 1 0 5.910512 -1.966965 -0.984698 235 6 0 6.866671 -0.156991 -0.261613 236 1 0 6.808513 0.499624 0.612024 237 1 0 7.897836 -0.500453 -0.367651 238 1 0 6.604624 0.438474 -1.141107 239 6 0 -5.226047 -2.094682 0.027677 240 1 0 -4.544682 -2.118971 0.886381 241 1 0 -5.846625 -2.982716 0.057841 242 1 0 -4.632846 -2.116871 -0.894281 243 7 0 0.705190 2.332209 1.556860 244 1 0 0.619376 1.573544 2.216851 ---------------------------------------------------------------------

1.1_CCE-1: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.237574 3.531540 0.145115 2 6 0 -8.906439 3.540439 1.509805 3 6 0 -9.145116 -2.166668 0.888532 4 6 0 -8.661346 -2.201498 2.203465 5 6 0 -9.220287 -1.251253 3.246998 6 6 0 -8.543014 0.107973 3.200197 7 6 0 -9.058898 1.182197 2.474506 8 6 0 -8.406697 2.415601 2.395593 9 6 0 -8.737442 2.732612 -0.886719 10 6 0 -8.696812 1.796150 -3.254595 11 6 0 -8.133713 0.391685 -3.227663 12 6 0 -8.764794 -0.599806 -2.482336 13 6 0 -8.331716 -1.924766 -2.436747 14 6 0 -8.593940 -2.931273 -0.135359 15 6 0 -9.089113 -2.911902 -1.570003 16 6 0 -7.230909 2.568214 3.132547 17 6 0 -7.332322 0.315155 3.865192 18 6 0 -6.674283 1.535719 3.874013 19 6 0 -7.013352 3.453340 -2.364337 20 6 0 -7.108225 4.302833 -0.143165 21 6 0 -6.490405 4.286679 -1.388381 22 6 0 -7.622646 -3.094246 2.478149 23 6 0 -7.513581 -3.748754 0.196944 24 6 0 -7.033997 -3.872915 1.486757 25 6 0 -7.208511 -2.250298 -3.205996 26 6 0 -6.995926 0.020108 -3.949179 27 6 0 -6.530664 -1.290178 -3.954121 28 1 0 -6.220933 -4.550418 1.722408 29 1 0 -9.975867 -1.500733 0.659446 30 1 0 -9.096563 -1.686253 4.240670 31 1 0 -10.290553 -1.116728 3.065445 32 1 0 -9.994781 1.050091 1.933854 33 1 0 -5.756014 1.675622 4.432725 34 1 0 -5.616709 4.898956 -1.583623 35 1 0 -9.628413 2.136036 -0.695144 36 1 0 -9.652133 -0.329530 -1.912535 37 1 0 -5.674061 -1.570498 -4.559792

38 1 0 -10.146460 -2.632561 -1.574218 39 1 0 -9.001517 -3.914044 -1.993958 40 1 0 -9.783095 1.731993 -3.143778 41 1 0 -8.482736 2.257434 -4.220355 42 1 0 -8.726416 4.500866 1.996418 43 1 0 -9.985449 3.428068 1.368788 44 8 0 -6.591344 5.141361 0.843381 45 8 0 -6.655497 3.832965 3.153263 46 8 0 -6.387267 0.971933 -4.767313 47 8 0 -6.441582 3.412522 -3.632635 48 8 0 -6.805171 -3.582068 -3.327489 49 8 0 -6.995231 -4.505285 -0.839258 50 8 0 -6.845406 -0.747100 4.611984 51 8 0 -7.143173 -3.238615 3.783823 52 6 0 -5.439411 3.994599 2.579276 53 6 0 -5.403071 4.724580 1.357344 54 7 0 -4.285364 4.992414 0.717007 55 7 0 -4.359743 3.514474 3.159698 56 6 0 -3.197609 4.520196 1.325889 57 6 0 -3.235636 3.801896 2.503101 58 6 0 -1.759731 4.634367 0.884436 59 6 0 -1.827210 3.411591 2.869292 60 7 0 -1.036986 3.950859 1.859941 61 8 0 -1.325393 5.180778 -0.094170 62 1 0 -0.016229 3.937036 1.897547 63 8 0 -1.463609 2.746810 3.805402 64 6 0 -5.239031 2.794084 -3.736905 65 6 0 -5.208788 1.506917 -4.350902 66 6 0 -8.147049 2.669608 -2.147887 67 7 0 -4.086201 0.846997 -4.556744 68 7 0 -4.156228 3.410584 -3.308540 69 6 0 -5.749869 -4.273821 -1.302970 70 6 0 -5.657247 -3.927886 -2.683824 71 6 0 -5.720871 -1.386831 4.222745 72 6 0 -5.870629 -2.772009 3.921463 73 7 0 -4.525468 -3.984206 -3.350596 74 7 0 -4.697516 -4.460428 -0.537802 75 7 0 -4.561020 -0.769414 4.177695 76 7 0 -4.849517 -3.576766 3.727183 77 6 0 -3.032716 2.733864 -3.532529 78 6 0 -3.667940 -2.955185 3.770265 79 6 0 -2.999874 1.498972 -4.143631 80 6 0 -3.551633 -4.445694 -1.218312 81 6 0 -3.475477 -4.301645 -2.588201 82 6 0 -3.539592 -1.592998 3.932524 83 6 0 -2.090523 -1.227073 3.772915 84 6 0 -2.285202 -3.542352 3.611418 85 6 0 -1.616619 3.154670 -3.230147 86 6 0 -1.563518 1.058849 -4.232632 87 6 0 -2.162648 -4.652730 -0.687693 88 6 0 -2.059653 -4.596188 -3.015070 89 7 0 -1.427884 -2.427853 3.637757 90 7 0 -1.377327 -4.837415 -1.807707 91 7 0 -0.826967 2.107291 -3.714751 92 8 0 -1.955032 -4.687815 3.497513

S84

93 8 0 -1.628551 -0.111025 3.709402 94 8 0 -1.797128 -4.620140 0.466574 95 8 0 -1.592516 -4.646397 -4.116292 96 8 0 -1.241756 4.167810 -2.708256 97 8 0 -1.150647 0.002053 -4.653074 98 1 0 0.191092 2.169972 -3.767634 99 1 0 -0.369751 -5.010224 -1.746444 100 1 0 -0.412271 -2.514263 3.550169 101 1 0 10.251637 -0.970943 -2.858072 102 6 0 9.190854 -0.998222 -3.123683 103 6 0 8.511577 -2.053802 -2.272722 104 6 0 8.604010 0.383992 -2.919264 105 1 0 9.112722 -1.275080 -4.176762 106 6 0 8.946463 -2.320790 -0.976410 107 6 0 7.430916 -2.802779 -2.741991 108 6 0 9.088319 1.248839 -1.937643 109 6 0 7.546661 0.842525 -3.706669 110 6 0 8.354758 -3.281180 -0.154086 111 1 0 9.794934 -1.759823 -0.586896 112 6 0 6.818750 -3.785531 -1.977833 113 8 0 6.985960 -2.565927 -4.042327 114 6 0 8.548377 2.515595 -1.711185 115 1 0 9.931336 0.927202 -1.327934 116 6 0 6.963989 2.088532 -3.518625 117 8 0 7.102227 0.017055 -4.741231 118 6 0 8.881268 -3.495517 1.250154 119 6 0 7.285609 -4.006476 -0.687659 120 1 0 5.989348 -4.361969 -2.373351 121 6 0 5.814475 -1.891042 -4.143321 122 6 0 9.114833 3.429928 -0.640953 123 6 0 7.469138 2.900430 -2.510977 124 1 0 6.146637 2.426994 -4.146058 125 6 0 5.876068 -0.525805 -4.550180 126 1 0 9.963676 -3.338283 1.240537 127 1 0 8.691600 -4.525751 1.556986 128 6 0 8.261691 -2.548301 2.258197 129 8 0 6.688213 -5.013459 0.073318 130 7 0 4.681726 -2.499637 -3.859240 131 6 0 8.465116 3.204457 0.708541 132 1 0 8.978154 4.469600 -0.944164 133 1 0 10.188191 3.238034 -0.553126 134 8 0 6.944011 4.175998 -2.337510 135 7 0 4.803666 0.219938 -4.715616 136 6 0 8.827641 -1.318389 2.586727 137 6 0 7.072591 -2.893126 2.900564 138 6 0 5.454949 -4.709653 0.562060 139 6 0 3.609436 -1.729204 -4.026000 140 6 0 8.957903 2.256135 1.607314 141 6 0 7.316318 3.905539 1.078779 142 6 0 5.717206 4.272301 -1.761068 143 6 0 3.666768 -0.420457 -4.457174 144 6 0 8.253800 -0.447925 3.518210 145 1 0 9.751827 -1.017877 2.095129 146 6 0 6.482003 -2.092000 3.863407 147 8 0 6.535291 -4.135859 2.587155

148 6 0 5.385260 -4.169954 1.879665 149 7 0 4.384918 -4.932276 -0.173481 150 6 0 2.173554 -2.070009 -3.750070 151 6 0 8.330649 1.974274 2.820425 152 1 0 9.862106 1.708716 1.344928 153 6 0 6.658349 3.671835 2.278217 154 8 0 6.856895 4.903543 0.223774 155 6 0 5.670537 4.676611 -0.396549 156 7 0 4.635210 4.039054 -2.475173 157 6 0 2.271314 0.137397 -4.463556 158 6 0 8.857580 0.918981 3.777100 159 6 0 7.090413 -0.877720 4.161026 160 1 0 5.577825 -2.400155 4.376682 161 7 0 4.259526 -3.763960 2.428763 162 6 0 3.245196 -4.578305 0.422059 163 7 0 1.465491 -0.919934 -4.048510 164 8 0 1.720936 -3.116284 -3.340103 165 6 0 7.172405 2.695507 3.118304 166 1 0 5.767934 4.228847 2.546661 167 7 0 4.542288 4.861275 0.257381 168 6 0 3.502001 4.240815 -1.802801 169 8 0 1.903495 1.252475 -4.726438 170 1 0 8.644602 1.222471 4.803783 171 1 0 9.943055 0.850647 3.659800 172 8 0 6.534144 -0.083810 5.161710 173 6 0 3.192917 -3.981016 1.663953 174 6 0 1.826927 -4.757582 -0.058911 175 1 0 0.445124 -0.833426 -4.057854 176 8 0 6.564794 2.442428 4.341859 177 6 0 3.457063 4.639896 -0.482482 178 6 0 2.085249 4.068987 -2.292864 179 6 0 5.339323 0.478923 4.831588 180 6 0 1.755779 -3.689825 1.993945 181 7 0 1.033418 -4.294278 0.983856 182 8 0 1.440039 -5.221671 -1.103110 183 6 0 5.368585 1.805803 4.321346 184 6 0 2.010575 4.753300 -0.070376 185 7 0 1.290010 4.409230 -1.210315 186 8 0 1.719930 3.677095 -3.373766 187 7 0 4.226417 -0.209103 4.980896 188 8 0 1.332681 -3.057230 2.931497 189 1 0 0.013707 -4.248858 0.904356 190 7 0 4.295798 2.422455 3.874510 191 8 0 1.564669 5.061078 1.003827 192 1 0 0.269257 4.426640 -1.250915 193 6 0 3.138655 0.447081 4.574660 194 6 0 3.182756 1.704917 4.008003 195 6 0 1.695297 -0.001008 4.608625 196 6 0 1.790457 2.092701 3.592476 197 7 0 0.988108 1.062019 4.047532 198 8 0 1.232815 -1.033500 5.016049 199 8 0 1.464908 3.075012 2.974389 200 1 0 -0.016783 1.018849 3.883830 201 1 0 4.182588 0.967777 -2.186839 202 6 0 3.616532 0.646364 -1.313682

S85

203 6 0 2.306405 1.081726 -1.140235 204 6 0 4.224948 -0.179239 -0.363657 205 6 0 1.606752 0.737931 0.014158 206 1 0 1.811908 1.683186 -1.896616 207 6 0 3.493710 -0.556172 0.770848 208 6 0 2.196550 -0.100459 0.965921 209 6 0 0.239417 1.288030 0.202672 210 1 0 3.957024 -1.202197 1.516748 211 1 0 1.624649 -0.409615 1.835938 212 8 0 -0.384692 1.908182 -0.631883 213 8 0 -0.235267 1.039753 1.431664 214 1 0 -1.157784 1.338300 1.467906 215 6 0 5.664055 -0.598627 -0.513270 216 1 0 5.773925 -1.665777 -0.278563 217 1 0 5.983919 -0.464656 -1.554838 218 6 0 6.568779 0.221041 0.407664 219 1 0 7.619396 -0.054430 0.274689 220 1 0 6.464406 1.291015 0.195577 221 1 0 6.302658 0.055671 1.458791 222 8 0 0.196992 -2.170548 -0.602488 223 6 0 -0.719016 -1.901056 -1.352269 224 6 0 -1.969648 -1.218766 -0.932070 225 6 0 -2.955767 -0.880192 -1.864777 226 6 0 -2.132119 -0.895165 0.414588 227 6 0 -4.075140 -0.182719 -1.437370 228 1 0 -2.830098 -1.154349 -2.909992 229 6 0 -3.244540 -0.163115 0.822915 230 1 0 -1.356726 -1.189731 1.116311 231 6 0 -4.222335 0.205573 -0.102685 232 1 0 -4.860079 0.073463 -2.144328 233 1 0 -3.358869 0.135214 1.864078 234 8 0 -0.710994 -2.198211 -2.654640 235 1 0 0.102542 -2.724640 -2.855065 236 6 0 -5.481224 0.917724 0.311015 237 1 0 -5.686415 1.745511 -0.381751 238 1 0 -5.363114 1.343284 1.314539 239 6 0 -6.646915 -0.072532 0.290518 240 1 0 -7.600507 0.424087 0.483692 241 1 0 -6.710919 -0.564886 -0.685465 242 1 0 -6.499971 -0.853360 1.046106 ---------------------------------------------------------------------

1.1_CCE-2: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.277512 1.254588 -3.081111 2 6 0 -8.889882 2.572840 -2.643156 3 6 0 -9.012602 -0.172447 2.368367 4 6 0 -8.515870 1.038623 2.849120 5 6 0 -9.093746 2.368075 2.404901 6 6 0 -8.445903 2.909938 1.144576 7 6 0 -8.926771 2.577991 -0.120360 8 6 0 -8.352033 3.043344 -1.305292

9 6 0 -8.874942 0.021907 -2.819220 10 6 0 -8.920518 -2.525062 -2.878637 11 6 0 -8.368050 -3.075125 -1.578829 12 6 0 -8.916883 -2.680688 -0.356618 13 6 0 -8.418451 -3.113072 0.869953 14 6 0 -8.479469 -1.408711 2.734637 15 6 0 -9.051043 -2.695787 2.181663 16 6 0 -7.266297 3.914951 -1.184625 17 6 0 -7.341005 3.762589 1.194935 18 6 0 -6.753237 4.283668 0.053183 19 6 0 -7.091031 -1.125948 -3.915595 20 6 0 -7.062795 1.241255 -3.768663 21 6 0 -6.455808 0.073299 -4.209624 22 6 0 -7.451400 0.971206 3.748577 23 6 0 -7.412396 -1.407637 3.635775 24 6 0 -6.891418 -0.231637 4.158348 25 6 0 -7.313294 -3.965545 0.842142 26 6 0 -7.294098 -3.966242 -1.537801 27 6 0 -6.755345 -4.422580 -0.340872 28 1 0 -6.072597 -0.253979 4.869048 29 1 0 -9.854053 -0.154317 1.677475 30 1 0 -8.981834 3.096464 3.210065 31 1 0 -10.162731 2.235560 2.214073 32 1 0 -9.786849 1.913506 -0.189612 33 1 0 -5.909753 4.962436 0.120215 34 1 0 -5.524784 0.097650 -4.764137 35 1 0 -9.827133 -0.000956 -2.291885 36 1 0 -9.775642 -2.011321 -0.365203 37 1 0 -5.910742 -5.102368 -0.335020 38 1 0 -10.124212 -2.558430 2.020408 39 1 0 -8.918654 -3.493218 2.915096 40 1 0 -10.002284 -2.399109 -2.776361 41 1 0 -8.734382 -3.234113 -3.686843 42 1 0 -8.697682 3.332393 -3.403170 43 1 0 -9.972881 2.444757 -2.557512 44 8 0 -6.523979 2.480643 -4.079336 45 8 0 -6.690200 4.471695 -2.326965 46 8 0 -6.750221 -4.431981 -2.734954 47 8 0 -6.569278 -2.331400 -4.370918 48 8 0 -6.802291 -4.394684 2.061997 49 8 0 -6.900285 -2.628924 4.073322 50 8 0 -6.849704 4.130779 2.447372 51 8 0 -6.956361 2.168475 4.263904 52 6 0 -5.448438 3.995610 -2.621941 53 6 0 -5.370654 2.869911 -3.490925 54 7 0 -4.239196 2.264028 -3.779536 55 7 0 -4.383547 4.582466 -2.115956 56 6 0 -3.175946 2.860045 -3.244289 57 6 0 -3.236397 4.000967 -2.472401 58 6 0 -1.734894 2.470158 -3.411475 59 6 0 -1.818019 4.424286 -2.162932 60 7 0 -1.020397 3.507527 -2.840556 61 8 0 -1.312530 1.460088 -3.916128 62 1 0 -0.002767 3.534564 -2.778379 63 8 0 -1.448123 5.356155 -1.494519

S86

64 6 0 -5.417608 -2.785361 -3.820759 65 6 0 -5.506869 -3.944551 -2.996954 66 6 0 -8.298357 -1.185599 -3.217448 67 7 0 -4.453701 -4.533527 -2.471356 68 7 0 -4.277763 -2.179649 -4.075434 69 6 0 -5.676288 -2.960763 3.582129 70 6 0 -5.630804 -3.841408 2.462631 71 6 0 -5.678756 3.549892 2.806889 72 6 0 -5.736227 2.515412 3.785185 73 7 0 -4.509923 -4.152620 1.844541 74 7 0 -4.591697 -2.473740 4.150207 75 7 0 -4.550465 3.949256 2.255917 76 7 0 -4.667968 1.880623 4.219726 77 6 0 -3.224357 -2.783181 -3.527147 78 6 0 -3.538593 2.303195 3.660246 79 6 0 -3.301677 -3.931568 -2.769068 80 6 0 -3.461026 -2.858814 3.558230 81 6 0 -3.426058 -3.634402 2.418563 82 6 0 -3.480963 3.299606 2.709702 83 6 0 -2.043155 3.482147 2.314826 84 6 0 -2.147107 1.795743 3.901179 85 6 0 -1.789049 -2.342602 -3.586537 86 6 0 -1.903704 -4.305525 -2.338029 87 6 0 -2.044583 -2.504754 3.932443 88 6 0 -1.991736 -3.773490 1.982237 89 7 0 -1.341463 2.541047 3.046637 90 7 0 -1.255361 -3.107924 2.954100 91 7 0 -1.091666 -3.302881 -2.870884 92 8 0 -1.792442 0.921467 4.648464 93 8 0 -1.583828 4.289319 1.535645 94 8 0 -1.668157 -1.821975 4.848727 95 8 0 -1.576815 -4.324278 0.994744 96 8 0 -1.349879 -1.356895 -4.123793 97 8 0 -1.545349 -5.237736 -1.668988 98 1 0 -0.072338 -3.323602 -2.842153 99 1 0 -0.235544 -3.142413 2.992462 100 1 0 -0.325013 2.423179 3.055779 101 1 0 9.950666 -3.748239 0.173420 102 6 0 8.872107 -3.927584 0.138504 103 6 0 8.233897 -3.267555 1.351085 104 6 0 8.330225 -3.384765 -1.171321 105 1 0 8.704932 -5.005088 0.185517 106 6 0 8.752175 -2.099938 1.914184 107 6 0 7.079211 -3.795874 1.933986 108 6 0 8.874653 -2.232785 -1.746926 109 6 0 7.230440 -3.960958 -1.811843 110 6 0 8.164470 -1.472728 3.014670 111 1 0 9.652520 -1.665381 1.482955 112 6 0 6.474131 -3.231759 3.048868 113 8 0 6.551023 -4.953384 1.369650 114 6 0 8.336951 -1.629289 -2.882854 115 1 0 9.753599 -1.786111 -1.285003 116 6 0 6.650632 -3.393890 -2.940288 117 8 0 6.685136 -5.135343 -1.290447 118 6 0 8.713545 -0.191414 3.607943

119 6 0 7.031794 -2.070874 3.566804 120 1 0 5.589668 -3.675616 3.491487 121 6 0 5.387926 -4.829488 0.682122 122 6 0 8.946941 -0.388230 -3.510830 123 6 0 7.197363 -2.219610 -3.433958 124 1 0 5.781310 -3.845927 -3.404157 125 6 0 5.451355 -4.992325 -0.732577 126 1 0 9.794428 -0.162448 3.442905 127 1 0 8.535480 -0.185724 4.684742 128 6 0 8.108510 1.054384 2.990314 129 8 0 6.508853 -1.488554 4.717677 130 7 0 4.264537 -4.583362 1.321125 131 6 0 8.366930 0.900941 -2.963538 132 1 0 8.798594 -0.424867 -4.591707 133 1 0 10.023291 -0.396153 -3.316213 134 8 0 6.656519 -1.611110 -4.561366 135 7 0 4.382302 -4.991818 -1.500470 136 6 0 8.676300 1.614351 1.850674 137 6 0 6.998506 1.711726 3.527234 138 6 0 5.294994 -0.894670 4.616964 139 6 0 3.194424 -4.564975 0.526356 140 6 0 8.899946 1.480082 -1.807639 141 6 0 7.280528 1.545014 -3.561221 142 6 0 5.497593 -0.926144 -4.422937 143 6 0 3.244145 -4.794059 -0.832664 144 6 0 8.208060 2.781590 1.249940 145 1 0 9.547309 1.127659 1.414973 146 6 0 6.500487 2.889949 2.977935 147 8 0 6.436186 1.201307 4.697937 148 6 0 5.259445 0.531023 4.590886 149 7 0 4.210543 -1.642873 4.583570 150 6 0 1.763165 -4.304804 0.916299 151 6 0 8.368080 2.632495 -1.239469 152 1 0 9.766299 1.012949 -1.342487 153 6 0 6.703181 2.692001 -3.021823 154 8 0 6.781446 1.049253 -4.769786 155 6 0 5.552143 0.480134 -4.655047 156 7 0 4.381629 -1.553400 -4.116056 157 6 0 1.834522 -4.749889 -1.370625 158 6 0 8.920338 3.281850 0.011625 159 6 0 7.107629 3.415759 1.839243 160 1 0 5.660120 3.399951 3.439145 161 7 0 4.131407 1.207824 4.503574 162 6 0 3.080913 -0.941592 4.530528 163 7 0 1.041273 -4.457099 -0.258140 164 8 0 1.343022 -4.009718 2.007042 165 6 0 7.253646 3.200261 -1.856440 166 1 0 5.862019 3.176150 -3.506755 167 7 0 4.476996 1.238563 -4.705872 168 6 0 3.309243 -0.762404 -4.133752 169 8 0 1.452971 -4.912335 -2.498488 170 1 0 8.822837 4.365830 -0.062681 171 1 0 9.982880 3.039176 0.100787 172 8 0 6.698500 4.666506 1.375251 173 6 0 3.045653 0.435833 4.480970

S87

174 6 0 1.660050 -1.450408 4.532444 175 1 0 0.021253 -4.493126 -0.270145 176 8 0 6.823115 4.386176 -1.292466 177 6 0 3.345093 0.575691 -4.465048 178 6 0 1.895606 -1.127524 -3.772623 179 6 0 5.548912 4.792578 0.654266 180 6 0 1.605648 0.866090 4.408428 181 7 0 0.876411 -0.299608 4.553170 182 8 0 1.277176 -2.590301 4.507917 183 6 0 5.596345 4.534824 -0.750246 184 6 0 1.946856 1.130396 -4.340626 185 7 0 1.168245 0.034530 -3.960544 186 8 0 1.505273 -2.196514 -3.373051 187 7 0 4.467087 5.254883 1.245688 188 8 0 1.187747 1.987217 4.240919 189 1 0 -0.143544 -0.318832 4.551976 190 7 0 4.535681 4.567944 -1.524907 191 8 0 1.580196 2.266656 -4.478742 192 1 0 0.151608 0.083451 -3.897525 193 6 0 3.416359 5.372563 0.429226 194 6 0 3.438090 4.975567 -0.891437 195 6 0 2.037215 5.909070 0.733677 196 6 0 2.047896 5.080615 -1.450807 197 7 0 1.312376 5.698248 -0.455478 198 8 0 1.621560 6.413284 1.737469 199 8 0 1.646796 4.665844 -2.512508 200 1 0 0.304536 5.824990 -0.552317 201 1 0 4.433625 0.871970 -2.218360 202 6 0 4.061827 1.134900 -1.234809 203 6 0 2.856264 1.806822 -1.085180 204 6 0 4.818696 0.767621 -0.120320 205 6 0 2.426104 2.158067 0.196764 206 1 0 2.246882 2.086765 -1.940497 207 6 0 4.383360 1.148557 1.149949 208 6 0 3.208384 1.870455 1.318028 209 6 0 1.089798 2.788805 0.344348 210 1 0 4.975297 0.855106 2.010272 211 1 0 2.869430 2.184977 2.301665 212 8 0 0.218050 2.701829 -0.497018 213 8 0 0.953291 3.474254 1.477478 214 1 0 0.073574 3.932962 1.444596 215 8 0 0.443898 0.286477 1.814152 216 6 0 0.050730 -0.099200 0.730018 217 6 0 -1.380729 -0.233220 0.364841 218 8 0 0.881005 -0.468267 -0.251691 219 6 0 -1.800238 -0.218681 -0.964793 220 6 0 -2.315179 -0.365205 1.395355 221 1 0 1.785660 -0.258052 0.035271 222 6 0 -3.154727 -0.358056 -1.261456 223 1 0 -1.073843 -0.086356 -1.761077 224 6 0 -3.657752 -0.540056 1.089287 225 1 0 -1.965448 -0.353307 2.424876 226 6 0 -4.092745 -0.559804 -0.243041 227 1 0 -3.480171 -0.313912 -2.300244 228 1 0 -4.384883 -0.672436 1.891392

229 6 0 -5.552737 -0.795970 -0.540508 230 1 0 -5.696148 -0.901153 -1.621644 231 1 0 -5.857747 -1.747697 -0.082619 232 6 0 5.980002 -0.169411 -0.273493 233 1 0 6.750646 0.035383 0.480058 234 1 0 6.443073 -0.045657 -1.259329 235 6 0 -6.450725 0.323650 -0.014463 236 1 0 -7.503934 0.093655 -0.202649 237 1 0 -6.326983 0.457854 1.067243 238 1 0 -6.214394 1.276411 -0.502738 239 6 0 5.464236 -1.602822 -0.113314 240 1 0 6.292101 -2.306529 -0.165130 241 1 0 4.968300 -1.727724 0.856702 242 1 0 4.746420 -1.849540 -0.906436 ---------------------------------------------------------------------

1.1_CCE-3: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.307869 -0.863895 -3.192711 2 6 0 8.967949 -2.206187 -2.938314 3 6 0 9.017947 -0.215837 2.405561 4 6 0 8.523052 -1.490064 2.687285 5 6 0 9.146181 -2.735974 2.088199 6 6 0 8.530274 -3.125139 0.757570 7 6 0 8.990780 -2.573557 -0.437488 8 6 0 8.443479 -2.882677 -1.684704 9 6 0 8.863168 0.341495 -2.759185 10 6 0 8.815352 2.875672 -2.452942 11 6 0 8.270808 3.239298 -1.084048 12 6 0 8.863652 2.722743 0.071244 13 6 0 8.367847 2.954495 1.354023 14 6 0 8.449118 0.951019 2.920946 15 6 0 9.003994 2.324396 2.581114 16 6 0 7.399019 -3.811726 -1.703929 17 6 0 7.473011 -4.034343 0.670629 18 6 0 6.913084 -4.402568 -0.543392 19 6 0 7.012187 1.560389 -3.639435 20 6 0 7.096602 -0.798965 -3.883442 21 6 0 6.429182 0.395747 -4.120297 22 6 0 7.417474 -1.574136 3.537518 23 6 0 7.352498 0.795248 3.771022 24 6 0 6.824735 -0.449500 4.094716 25 6 0 7.239542 3.771702 1.450571 26 6 0 7.152795 4.060738 -0.913760 27 6 0 6.634590 4.342876 0.342178 28 1 0 5.979939 -0.538169 4.768971 29 1 0 9.886725 -0.127365 1.754673 30 1 0 9.043284 -3.566123 2.789307 31 1 0 10.213541 -2.552136 1.934720 32 1 0 9.816763 -1.864589 -0.397937 33 1 0 6.098455 -5.117558 -0.586578 34 1 0 5.496507 0.421484 -4.672731

S88

35 1 0 9.819905 0.320788 -2.239747 36 1 0 9.744033 2.090476 -0.038947 37 1 0 5.770575 4.989775 0.449449 38 1 0 10.078484 2.225904 2.400774 39 1 0 8.865543 2.987152 3.437749 40 1 0 9.902345 2.775522 -2.382663 41 1 0 8.592097 3.677911 -3.158913 42 1 0 8.806989 -2.859885 -3.797599 43 1 0 10.045111 -2.053294 -2.824860 44 8 0 6.620502 -1.989931 -4.419330 45 8 0 6.833049 -4.179650 -2.924644 46 8 0 6.557101 4.663369 -2.021099 47 8 0 6.431909 2.793241 -3.895203 48 8 0 6.722481 4.036054 2.717382 49 8 0 6.813945 1.940543 4.355959 50 8 0 6.989717 -4.604890 1.847330 51 8 0 6.946969 -2.844756 3.864123 52 6 0 5.581832 -3.690361 -3.142746 53 6 0 5.472985 -2.500536 -3.918574 54 7 0 4.323180 -1.914191 -4.175746 55 7 0 4.534903 -4.316079 -2.646141 56 6 0 3.277346 -2.559082 -3.663853 57 6 0 3.374054 -3.727142 -2.938164 58 6 0 1.831465 -2.157650 -3.742950 59 6 0 1.978930 -4.151685 -2.548828 60 7 0 1.145583 -3.165071 -3.076814 61 8 0 1.378636 -1.161336 -4.247727 62 1 0 0.128759 -3.249143 -3.107190 63 8 0 1.641207 -5.112604 -1.908482 64 6 0 5.264483 3.127910 -3.295202 65 6 0 5.322345 4.188617 -2.346744 66 6 0 8.235977 1.570921 -2.966695 67 7 0 4.246823 4.728620 -1.811252 68 7 0 4.139727 2.544609 -3.649228 69 6 0 5.595914 2.318713 3.897145 70 6 0 5.546942 3.422877 2.998640 71 6 0 5.775412 -4.157725 2.262554 72 6 0 5.753796 -3.217622 3.335028 73 7 0 4.428526 3.851757 2.448818 74 7 0 4.520203 1.670985 4.290434 75 7 0 4.680586 -4.599367 1.678397 76 7 0 4.636381 -2.721402 3.823418 77 6 0 3.063247 3.093281 -3.085815 78 6 0 3.538718 -3.193141 3.232634 79 6 0 3.106171 4.168071 -2.221949 80 6 0 3.397571 2.140806 3.753039 81 6 0 3.350440 3.178425 2.846059 82 6 0 3.557201 -4.101319 2.196425 83 6 0 2.131105 -4.364389 1.774295 84 6 0 2.109012 -2.805491 3.501766 85 6 0 1.625441 2.715979 -3.317681 86 6 0 1.679026 4.564230 -1.897139 87 6 0 2.003543 1.638391 3.977159 88 6 0 1.913216 3.369313 2.431617 89 7 0 1.357542 -3.564571 2.614090

90 7 0 1.204062 2.429275 3.157063 91 7 0 0.894621 3.663889 -2.618738 92 8 0 1.704703 -1.989339 4.290970 93 8 0 1.736722 -5.084927 0.895281 94 8 0 1.650498 0.731095 4.684052 95 8 0 1.455043 4.166934 1.644349 96 8 0 1.215557 1.784368 -3.964163 97 8 0 1.292997 5.463746 -1.198257 98 1 0 -0.122872 3.661281 -2.574282 99 1 0 0.190602 2.318434 3.126513 100 1 0 0.338724 -3.626969 2.658904 101 1 0 -10.015738 2.901877 0.361026 102 6 0 -8.958878 3.171153 0.281033 103 6 0 -8.216249 2.559551 1.447889 104 6 0 -8.413767 2.659103 -1.031779 105 1 0 -8.878988 4.258170 0.318277 106 6 0 -8.664407 1.348931 1.969838 107 6 0 -7.104032 3.157640 2.050673 108 6 0 -8.898088 1.508193 -1.645913 109 6 0 -7.359202 3.332604 -1.647403 110 6 0 -8.083109 0.724376 3.069716 111 1 0 -9.540788 0.887109 1.518423 112 6 0 -6.485188 2.571037 3.153196 113 8 0 -6.739977 4.444292 1.655111 114 6 0 -8.353852 1.009635 -2.831608 115 1 0 -9.732651 0.978865 -1.189502 116 6 0 -6.799931 2.901462 -2.841303 117 8 0 -6.977434 4.519504 -1.046756 118 6 0 -8.684588 -0.562829 3.605817 119 6 0 -6.979991 1.362699 3.643885 120 1 0 -5.648336 3.061279 3.641023 121 6 0 -5.636524 4.726791 0.908604 122 6 0 -8.902164 -0.249234 -3.477054 123 6 0 -7.301396 1.729530 -3.400286 124 1 0 -5.988754 3.445412 -3.313457 125 6 0 -5.744254 4.703292 -0.518116 126 1 0 -9.765501 -0.525257 3.442526 127 1 0 -8.507824 -0.627201 4.680763 128 6 0 -8.134747 -1.803815 2.929977 129 8 0 -6.430673 0.810009 4.808228 130 7 0 -4.557537 5.176043 1.517767 131 6 0 -8.275432 -1.530988 -2.960844 132 1 0 -8.758121 -0.191255 -4.557440 133 1 0 -9.977958 -0.291994 -3.282713 134 8 0 -6.757316 1.252112 -4.595423 135 7 0 -4.741609 4.991291 -1.319292 136 6 0 -8.714039 -2.365428 1.791471 137 6 0 -6.985973 -2.416681 3.429405 138 6 0 -5.246968 0.159311 4.679183 139 6 0 -3.568324 5.524098 0.690882 140 6 0 -8.799238 -2.207763 -1.859174 141 6 0 -7.157625 -2.094697 -3.579619 142 6 0 -5.541862 0.663827 -4.458176 143 6 0 -3.638465 5.378617 -0.680311 144 6 0 -8.177380 -3.483894 1.150007

S89

145 1 0 -9.618030 -1.914356 1.385846 146 6 0 -6.415123 -3.538382 2.841265 147 8 0 -6.464423 -1.881462 4.604006 148 6 0 -5.264685 -1.262338 4.529688 149 7 0 -4.125844 0.850895 4.684731 150 6 0 -2.217320 6.112809 1.034421 151 6 0 -8.252915 -3.395294 -1.369197 152 1 0 -9.671279 -1.790991 -1.358095 153 6 0 -6.594650 -3.291963 -3.155822 154 8 0 -6.640814 -1.437429 -4.696572 155 6 0 -5.481753 -0.759676 -4.503154 156 7 0 -4.478852 1.416534 -4.252226 157 6 0 -2.296825 5.723730 -1.275206 158 6 0 -8.803013 -4.047626 -0.113983 159 6 0 -7.021827 -4.046703 1.699323 160 1 0 -5.526338 -4.001389 3.254914 161 7 0 -4.177060 -1.980700 4.337869 162 6 0 -3.035401 0.103532 4.521083 163 7 0 -1.552050 6.195733 -0.195675 164 8 0 -1.787129 6.442797 2.104953 165 6 0 -7.150182 -3.919935 -2.047989 166 1 0 -5.732146 -3.713970 -3.659817 167 7 0 -4.354810 -1.429140 -4.367371 168 6 0 -3.350593 0.724476 -4.119391 169 8 0 -1.925416 5.594211 -2.411176 170 1 0 -8.631960 -5.124577 -0.155664 171 1 0 -9.882570 -3.875453 -0.075317 172 8 0 -6.510280 -5.189556 1.086353 173 6 0 -3.057292 -1.261686 4.336316 174 6 0 -1.612097 0.571524 4.407077 175 1 0 -0.545965 6.321786 -0.283887 176 8 0 -6.602778 -5.117587 -1.587064 177 6 0 -3.290898 -0.651154 -4.187314 178 6 0 -1.972276 1.237420 -3.791023 179 6 0 -5.328195 -5.084277 0.426357 180 6 0 -1.640856 -1.735749 4.128827 181 7 0 -0.866217 -0.581383 4.218134 182 8 0 -1.219155 1.713231 4.423127 183 6 0 -5.376803 -5.053413 -1.001151 184 6 0 -1.861132 -1.074601 -3.985451 185 7 0 -1.160323 0.113178 -3.819455 186 8 0 -1.656172 2.363041 -3.490437 187 7 0 -4.201707 -5.026066 1.102938 188 8 0 -1.254056 -2.853772 3.910470 189 1 0 0.153772 -0.602813 4.241472 190 7 0 -4.297434 -4.969294 -1.748317 191 8 0 -1.431836 -2.199120 -3.945726 192 1 0 -0.148118 0.159604 -3.709601 193 6 0 -3.115658 -4.958541 0.329759 194 6 0 -3.161171 -4.933646 -1.047885 195 6 0 -1.671629 -4.878813 0.761605 196 6 0 -1.747873 -4.840004 -1.568564 197 7 0 -0.948636 -4.824342 -0.425941 198 8 0 -1.231036 -4.848535 1.881828 199 8 0 -1.373459 -4.768877 -2.709918

200 1 0 0.069320 -4.904834 -0.459757 201 6 0 0.422571 0.680804 -0.076954 202 6 0 1.794643 0.118466 -0.048576 203 8 0 -0.233326 0.888518 0.924302 204 6 0 2.561331 0.012187 -1.213108 205 6 0 2.349601 -0.184113 1.194583 206 6 0 3.884968 -0.389530 -1.114763 207 1 0 2.131745 0.258301 -2.181014 208 6 0 3.685910 -0.555467 1.283985 209 1 0 1.723805 -0.110454 2.080002 210 6 0 4.462431 -0.668432 0.127743 211 1 0 4.499590 -0.444578 -2.011595 212 1 0 4.139179 -0.728726 2.258550 213 6 0 -1.613751 3.118862 0.453907 214 6 0 -2.856009 2.317081 0.423293 215 8 0 -0.982371 3.376015 -0.560997 216 6 0 -3.488633 2.135047 -0.808878 217 6 0 -3.317593 1.668326 1.567161 218 6 0 -4.571960 1.271505 -0.893573 219 1 0 -3.131986 2.674740 -1.684012 220 6 0 -4.365425 0.768312 1.446461 221 1 0 -2.829234 1.861260 2.516811 222 6 0 -5.002173 0.559803 0.223800 223 1 0 -5.080681 1.120485 -1.838551 224 1 0 -4.703247 0.190465 2.298917 225 6 0 5.928499 -0.981731 0.192981 226 1 0 6.177928 -1.740843 -0.557192 227 1 0 6.182630 -1.393733 1.174804 228 6 0 -6.021354 -0.530180 0.084975 229 1 0 -6.729854 -0.297461 -0.719281 230 1 0 -6.596520 -0.632983 1.011050 231 6 0 6.744357 0.280953 -0.067932 232 1 0 7.817700 0.072321 -0.049986 233 1 0 6.496732 0.701904 -1.048341 234 1 0 6.528329 1.040511 0.691040 235 6 0 -5.294234 -1.841659 -0.218185 236 1 0 -6.017309 -2.649588 -0.283992 237 1 0 -4.753923 -1.782676 -1.170553 238 1 0 -4.576366 -2.077998 0.576333 239 8 0 -1.239118 3.543620 1.650076 240 1 0 -0.366698 3.995394 1.554449 241 8 0 0.017329 0.979262 -1.313886 242 1 0 -0.720697 1.619666 -1.269372 ---------------------------------------------------------------------

1.1_ACE-1: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 7.994755 1.045370 -3.598989 2 6 0 8.659154 -0.257228 -4.006239 3 6 0 9.065348 -0.885981 1.683739 4 6 0 8.619922 -2.154983 1.324103 5 6 0 9.304160 -2.960659 0.236077

S90

6 6 0 8.637891 -2.790622 -1.112956 7 6 0 8.958138 -1.711883 -1.939398 8 6 0 8.299728 -1.454060 -3.143195 9 6 0 8.582076 1.907942 -2.669662 10 6 0 8.583461 3.988287 -1.195439 11 6 0 8.065637 3.632026 0.185459 12 6 0 8.717446 2.671566 0.960765 13 6 0 8.278843 2.300476 2.230335 14 6 0 8.484922 -0.147691 2.715546 15 6 0 8.991988 1.240359 3.044222 16 6 0 7.296660 -2.350081 -3.514102 17 6 0 7.661090 -3.678637 -1.568129 18 6 0 6.991374 -3.478839 -2.766233 19 6 0 6.781671 3.452770 -2.886376 20 6 0 6.767548 1.435975 -4.137317 21 6 0 6.162426 2.643879 -3.825047 22 6 0 7.529131 -2.671387 2.028773 23 6 0 7.419138 -0.729629 3.405311 24 6 0 6.926125 -1.989273 3.078835 25 6 0 7.128372 2.921491 2.716335 26 6 0 6.931255 4.234725 0.737967 27 6 0 6.447315 3.893987 1.995784 28 1 0 6.107623 -2.430829 3.638096 29 1 0 9.918016 -0.461526 1.156884 30 1 0 9.304442 -4.016617 0.512976 31 1 0 10.343815 -2.629238 0.161645 32 1 0 9.740568 -1.026649 -1.616571 33 1 0 6.220465 -4.167537 -3.092202 34 1 0 5.218077 2.927383 -4.273840 35 1 0 9.538922 1.630435 -2.230490 36 1 0 9.613566 2.201453 0.559634 37 1 0 5.572842 4.385485 2.410103 38 1 0 10.062125 1.285497 2.822503 39 1 0 8.854490 1.441550 4.107682 40 1 0 9.670494 3.868236 -1.202052 41 1 0 8.355903 5.033513 -1.412348 42 1 0 8.398066 -0.479423 -5.042826 43 1 0 9.743183 -0.116038 -3.956776 44 8 0 6.118480 0.565834 -5.015041 45 8 0 6.531316 -2.069855 -4.652180 46 8 0 6.323864 5.277301 0.037747 47 8 0 6.226289 4.684601 -2.555411 48 8 0 6.714295 2.584265 3.998485 49 8 0 6.903808 -0.048566 4.503757 50 8 0 7.359022 -4.807969 -0.806036 51 8 0 7.152919 -3.971349 1.722274 52 6 0 5.326418 -1.550094 -4.286145 53 6 0 5.128646 -0.148348 -4.418642 54 7 0 4.076729 0.473846 -3.920579 55 7 0 4.443518 -2.338456 -3.709412 56 6 0 3.219014 -0.329601 -3.298659 57 6 0 3.389441 -1.696151 -3.222153 58 6 0 2.029841 0.040129 -2.443615 59 6 0 2.311887 -2.260327 -2.349839 60 7 0 1.568563 -1.167967 -1.940163

61 8 0 1.586060 1.138001 -2.204527 62 1 0 0.884957 -1.296332 -1.188230 63 8 0 2.144746 -3.414305 -2.031761 64 6 0 5.053323 4.680094 -1.880921 65 6 0 5.102789 5.031156 -0.498514 66 6 0 7.984366 3.104167 -2.271210 67 7 0 4.021767 5.155142 0.243332 68 7 0 3.931674 4.404875 -2.512509 69 6 0 5.659243 0.486642 4.403058 70 6 0 5.559991 1.880432 4.118227 71 6 0 6.121921 -4.793309 -0.238748 72 6 0 5.998477 -4.232452 1.067218 73 7 0 4.410148 2.514068 4.036863 74 7 0 4.607634 -0.269623 4.639350 75 7 0 5.100667 -5.298129 -0.896142 76 7 0 4.836651 -4.060025 1.661380 77 6 0 2.850290 4.521489 -1.744544 78 6 0 3.805715 -4.538428 0.961999 79 6 0 2.892013 4.905208 -0.420186 80 6 0 3.453015 0.393396 4.583906 81 6 0 3.358781 1.735734 4.281350 82 6 0 3.940068 -5.185008 -0.249794 83 6 0 2.590376 -5.718978 -0.654607 84 6 0 2.350127 -4.545407 1.344365 85 6 0 1.412790 4.304375 -2.131974 86 6 0 1.481175 4.953957 0.102213 87 6 0 2.061530 -0.126263 4.834949 88 6 0 1.909498 2.134120 4.305427 89 7 0 1.727707 -5.289937 0.368513 90 7 0 1.235685 0.983368 4.718148 91 7 0 0.688310 4.596896 -0.972331 92 8 0 1.832346 -4.016089 2.305399 93 8 0 2.282789 -6.378815 -1.605544 94 8 0 1.715939 -1.257906 5.077279 95 8 0 1.418987 3.190446 4.002908 96 8 0 0.957168 3.958480 -3.188158 97 8 0 1.116941 5.216555 1.225687 98 1 0 -0.332256 4.545211 -0.965738 99 1 0 0.214104 0.908548 4.789407 100 1 0 0.728459 -5.522817 0.367706 101 1 0 -10.431986 2.727389 0.937181 102 6 0 -9.385712 3.021257 1.062503 103 6 0 -8.680840 1.979430 1.912891 104 6 0 -8.741536 3.142552 -0.305494 105 1 0 -9.358945 3.987336 1.569065 106 6 0 -9.092353 0.645574 1.941378 107 6 0 -7.570953 2.324656 2.686122 108 6 0 -9.081041 2.253866 -1.330668 109 6 0 -7.733559 4.072018 -0.572515 110 6 0 -8.423096 -0.316493 2.694245 111 1 0 -9.975932 0.354663 1.376193 112 6 0 -6.861343 1.402478 3.448866 113 8 0 -7.240402 3.674217 2.727678 114 6 0 -8.424574 2.232906 -2.560053 115 1 0 -9.881541 1.537794 -1.152538

S91

116 6 0 -7.054106 4.097573 -1.783986 117 8 0 -7.378011 4.996103 0.409461 118 6 0 -8.863517 -1.761837 2.774187 119 6 0 -7.299399 0.086558 3.416504 120 1 0 -6.009213 1.702896 4.048329 121 6 0 -6.071036 4.068150 2.171651 122 6 0 -8.804463 1.274215 -3.674467 123 6 0 -7.390156 3.152944 -2.738556 124 1 0 -6.255656 4.809803 -1.956926 125 6 0 -6.144239 4.805513 0.954566 126 1 0 -9.928583 -1.820794 2.532061 127 1 0 -8.727190 -2.131522 3.791635 128 6 0 -8.109407 -2.647611 1.804775 129 8 0 -6.742408 -0.895698 4.217919 130 7 0 -4.935952 3.811608 2.785372 131 6 0 -8.070217 -0.050034 -3.610215 132 1 0 -8.610011 1.750515 -4.637180 133 1 0 -9.878372 1.076757 -3.607026 134 8 0 -6.704450 3.105685 -3.949220 135 7 0 -5.082501 5.311056 0.361386 136 6 0 -8.529083 -2.689390 0.477524 137 6 0 -7.021834 -3.454020 2.156749 138 6 0 -5.502165 -1.395933 4.036859 139 6 0 -3.873917 4.328613 2.171552 140 6 0 -8.583649 -1.098476 -2.841321 141 6 0 -6.876292 -0.284325 -4.297768 142 6 0 -5.470094 2.551623 -3.904522 143 6 0 -3.940045 5.062853 1.004405 144 6 0 -7.938821 -3.492579 -0.493644 145 1 0 -9.378819 -2.072729 0.189016 146 6 0 -6.412965 -4.295257 1.226790 147 8 0 -6.573966 -3.474981 3.478311 148 6 0 -5.423033 -2.795229 3.754540 149 7 0 -4.443538 -0.646608 4.259127 150 6 0 -2.440048 4.248921 2.616510 151 6 0 -7.938781 -2.325231 -2.723122 152 1 0 -9.532072 -0.950578 -2.327936 153 6 0 -6.187392 -1.490657 -4.202809 154 8 0 -6.367700 0.716409 -5.134133 155 6 0 -5.269541 1.339828 -4.628262 156 7 0 -4.514966 3.124709 -3.203369 157 6 0 -2.539259 5.496970 0.642667 158 6 0 -8.490572 -3.472568 -1.903950 159 6 0 -6.869266 -4.295696 -0.089156 160 1 0 -5.587638 -4.936706 1.522579 161 7 0 -4.292361 -3.462915 3.832365 162 6 0 -3.301657 -1.335206 4.285268 163 7 0 -1.736439 4.959779 1.652510 164 8 0 -1.986206 3.692587 3.583120 165 6 0 -6.728494 -2.482269 -3.399446 166 1 0 -5.259413 -1.646554 -4.741745 167 7 0 -4.084270 0.784175 -4.773370 168 6 0 -3.334775 2.522012 -3.322237 169 8 0 -2.154912 6.152242 -0.288422 170 1 0 -8.263200 -4.417646 -2.399788

171 1 0 -9.578193 -3.372154 -1.845201 172 8 0 -6.281406 -5.158045 -1.015749 173 6 0 -3.235620 -2.704405 4.135031 174 6 0 -1.924115 -0.827261 4.618787 175 1 0 -0.726088 5.115056 1.686147 176 8 0 -6.154531 -3.741037 -3.309865 177 6 0 -3.109903 1.422298 -4.125102 178 6 0 -2.069202 2.844906 -2.580330 179 6 0 -5.060192 -4.774979 -1.483282 180 6 0 -1.823702 -3.146793 4.428475 181 7 0 -1.143149 -1.956585 4.723957 182 8 0 -1.587689 0.323313 4.802284 183 6 0 -5.001692 -3.926856 -2.630307 184 6 0 -1.650096 1.050612 -4.015714 185 7 0 -1.143170 1.933972 -3.047296 186 8 0 -1.921234 3.682235 -1.720296 187 7 0 -3.979540 -5.217901 -0.879257 188 8 0 -1.370505 -4.255675 4.458662 189 1 0 -0.132773 -1.905855 4.864819 190 7 0 -3.880727 -3.406191 -3.083379 191 8 0 -1.028533 0.207862 -4.596902 192 1 0 -0.155110 1.957956 -2.801000 193 6 0 -2.848085 -4.750587 -1.404282 194 6 0 -2.800937 -3.828981 -2.430473 195 6 0 -1.442294 -5.034925 -0.960325 196 6 0 -1.360795 -3.449773 -2.661671 197 7 0 -0.640799 -4.281527 -1.797684 198 8 0 -1.077955 -5.742308 -0.047883 199 8 0 -0.895891 -2.614114 -3.387596 200 1 0 0.366077 -4.155284 -1.675233 201 1 0 -3.032829 0.489156 -1.765287 202 6 0 -3.074153 -0.333279 -1.062635 203 6 0 -1.902288 -0.936867 -0.639757 204 6 0 -4.313719 -0.733458 -0.562657 205 6 0 -1.951034 -1.977148 0.289432 206 1 0 -0.951150 -0.571908 -1.012838 207 6 0 -4.354742 -1.788768 0.348031 208 6 0 -3.186163 -2.418197 0.768904 209 6 0 -0.676807 -2.577779 0.764272 210 1 0 -5.317683 -2.097530 0.742400 211 1 0 -3.224345 -3.257259 1.458205 212 8 0 0.393017 -2.419227 0.193083 213 8 0 -0.819346 -3.344926 1.827508 214 1 0 0.063624 -3.668862 2.122776 215 8 0 -0.485885 -0.561035 2.291819 216 6 0 0.088381 0.498497 2.056794 217 6 0 1.513154 0.506485 1.589190 218 6 0 2.148954 1.650080 1.098342 219 6 0 2.244088 -0.676537 1.735204 220 6 0 3.497120 1.606560 0.760776 221 1 0 1.593410 2.576392 0.993154 222 6 0 3.592898 -0.710124 1.398013 223 1 0 1.754186 -1.556197 2.139072 224 6 0 4.236835 0.428746 0.903567 225 1 0 3.998398 2.500545 0.396986

S92

226 1 0 4.161046 -1.624570 1.555945 227 7 0 -0.533590 1.693491 2.227217 228 1 0 -1.402049 1.636339 2.747330 229 1 0 0.007145 2.524531 2.437251 230 6 0 -5.552272 0.050518 -0.895616 231 1 0 -6.448370 -0.547259 -0.685386 232 1 0 -5.571439 0.289207 -1.966311 233 6 0 5.685774 0.388241 0.494606 234 1 0 6.157801 1.353598 0.713766 235 1 0 6.213850 -0.373933 1.074882 236 6 0 5.860778 0.087333 -0.994712 237 1 0 5.363445 0.850177 -1.604883 238 1 0 6.921964 0.078568 -1.254453 239 1 0 5.439665 -0.895086 -1.251265 240 6 0 -5.586350 1.345185 -0.075974 241 1 0 -6.541200 1.853936 -0.213444 242 1 0 -5.461645 1.123239 0.989577 243 1 0 -4.780452 2.025307 -0.380654 ---------------------------------------------------------------------

1.1_ACE-2: M06-2X/6-31G(d,p): --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 8.688178 0.715091 2.634839 2 6 0 9.255156 2.071803 2.259088 3 6 0 8.725918 0.103641 -3.038973 4 6 0 8.091235 1.338417 -3.181682 5 6 0 8.701920 2.644873 -2.716736 6 6 0 8.223871 3.007685 -1.323089 7 6 0 8.880193 2.458545 -0.219382 8 6 0 8.514691 2.715424 1.099552 9 6 0 9.190415 -0.470316 2.096124 10 6 0 9.188237 -3.000606 1.776212 11 6 0 8.496767 -3.400477 0.484921 12 6 0 8.903562 -2.868440 -0.738314 13 6 0 8.287426 -3.164212 -1.957704 14 6 0 8.106043 -1.093408 -3.404096 15 6 0 8.749618 -2.459270 -3.223336 16 6 0 7.434091 3.579317 1.293290 17 6 0 7.140368 3.856141 -1.067123 18 6 0 6.742259 4.150048 0.232787 19 6 0 7.567879 -1.756495 3.275582 20 6 0 7.613063 0.608581 3.520453 21 6 0 7.042316 -0.611466 3.860274 22 6 0 6.801674 1.348688 -3.716096 23 6 0 6.827984 -1.004819 -3.957809 24 6 0 6.151636 0.196055 -4.131964 25 6 0 7.243774 -4.094955 -1.921363 26 6 0 7.425010 -4.297303 0.455364 27 6 0 6.813944 -4.672346 -0.731514 28 1 0 5.167419 0.236509 -4.584554 29 1 0 9.730995 0.072881 -2.621514 30 1 0 8.444458 3.444059 -3.414154

31 1 0 9.790811 2.545134 -2.697529 32 1 0 9.723621 1.794221 -0.403678 33 1 0 5.927523 4.843909 0.415998 34 1 0 6.222560 -0.666657 4.568173 35 1 0 10.037766 -0.416157 1.414261 36 1 0 9.736348 -2.165858 -0.742610 37 1 0 5.992533 -5.381197 -0.730894 38 1 0 9.834855 -2.332400 -3.171358 39 1 0 8.523014 -3.083554 -4.089808 40 1 0 10.252179 -2.858057 1.565091 41 1 0 9.094472 -3.812736 2.499467 42 1 0 9.215540 2.734707 3.125641 43 1 0 10.303821 1.945982 1.974321 44 8 0 7.187496 1.773894 4.142196 45 8 0 7.102841 3.935314 2.597754 46 8 0 6.962613 -4.838932 1.656720 47 8 0 7.067064 -3.011943 3.619405 48 8 0 6.593087 -4.474413 -3.100589 49 8 0 6.295047 -2.197635 -4.426772 50 8 0 6.507057 4.531432 -2.113216 51 8 0 6.253121 2.601018 -3.917241 52 6 0 5.923232 3.462780 3.074309 53 6 0 5.960065 2.278434 3.865410 54 7 0 4.881640 1.725524 4.380581 55 7 0 4.812575 4.121626 2.823405 56 6 0 3.765482 2.408551 4.122959 57 6 0 3.734224 3.571535 3.379421 58 6 0 2.350588 2.075886 4.527621 59 6 0 2.309714 4.058593 3.308995 60 7 0 1.598638 3.159537 4.111408 61 8 0 1.938370 1.065627 5.045457 62 1 0 0.581469 3.108429 4.129954 63 8 0 1.861295 4.984558 2.693818 64 6 0 5.845287 -3.330147 3.128569 65 6 0 5.785947 -4.317706 2.100228 66 6 0 8.644347 -1.721776 2.387030 67 7 0 4.651230 -4.713559 1.562765 68 7 0 4.775927 -2.719583 3.593817 69 6 0 5.191038 -2.697833 -3.838247 70 6 0 5.332820 -3.967851 -3.205100 71 6 0 5.246855 4.145546 -2.456390 72 6 0 5.111201 3.029351 -3.335110 73 7 0 4.310835 -4.630480 -2.708425 74 7 0 4.053968 -2.039993 -3.882730 75 7 0 4.214137 4.855494 -2.050384 76 7 0 3.945487 2.532056 -3.687805 77 6 0 3.637940 -3.132500 3.038910 78 6 0 2.911904 3.244012 -3.235337 79 6 0 3.575623 -4.108183 2.069224 80 6 0 3.039044 -2.708708 -3.339565 81 6 0 3.149656 -3.978088 -2.815350 82 6 0 3.038973 4.398711 -2.492293 83 6 0 1.660515 5.004344 -2.338326 84 6 0 1.452071 2.993413 -3.499049 85 6 0 2.247047 -2.603389 3.277807

S93

86 6 0 2.129507 -4.303085 1.691601 87 6 0 1.619242 -2.240254 -3.192966 88 6 0 1.776681 -4.419137 -2.375006 89 7 0 0.815796 4.152613 -3.064271 90 7 0 0.949702 -3.320583 -2.636073 91 7 0 1.426790 -3.393914 2.476051 92 8 0 0.946789 1.997471 -3.952819 93 8 0 1.318099 5.991644 -1.743352 94 8 0 1.175418 -1.156423 -3.480980 95 8 0 1.441601 -5.465087 -1.887715 96 8 0 1.920916 -1.675236 3.972145 97 8 0 1.677383 -5.060829 0.871449 98 1 0 0.408995 -3.383954 2.549107 99 1 0 -0.066016 -3.358591 -2.570680 100 1 0 -0.178380 4.349269 -3.183261 101 1 0 -9.930999 -3.956007 0.413758 102 6 0 -8.856398 -4.145446 0.338196 103 6 0 -8.352082 -3.585671 -0.981972 104 6 0 -8.164646 -3.502946 1.530431 105 1 0 -8.697979 -5.224894 0.362932 106 6 0 -8.923102 -2.443966 -1.551909 107 6 0 -7.263617 -4.157094 -1.646990 108 6 0 -8.670130 -2.343447 2.123458 109 6 0 -6.977014 -4.023772 2.054192 110 6 0 -8.410222 -1.836371 -2.698593 111 1 0 -9.796925 -2.004882 -1.073347 112 6 0 -6.710229 -3.588802 -2.788979 113 8 0 -6.731429 -5.340458 -1.133945 114 6 0 -8.018824 -1.688894 3.169550 115 1 0 -9.603374 -1.928862 1.745960 116 6 0 -6.290377 -3.413577 3.099030 117 8 0 -6.516128 -5.228308 1.523654 118 6 0 -9.037447 -0.600943 -3.318213 119 6 0 -7.277194 -2.417588 -3.271058 120 1 0 -5.847450 -4.035121 -3.270016 121 6 0 -5.476050 -5.282553 -0.613054 122 6 0 -8.538176 -0.402385 3.778478 123 6 0 -6.821522 -2.242277 3.625263 124 1 0 -5.371328 -3.839677 3.486003 125 6 0 -5.361517 -5.212325 0.809081 126 1 0 -10.108246 -0.611907 -3.094099 127 1 0 -8.922411 -0.649136 -4.402597 128 6 0 -8.466870 0.713183 -2.814846 129 8 0 -6.762550 -1.796426 -4.409230 130 7 0 -4.434600 -5.259219 -1.414640 131 6 0 -7.981764 0.842360 3.109316 132 1 0 -8.297911 -0.380466 4.842794 133 1 0 -9.627171 -0.382424 3.677370 134 8 0 -6.223411 -1.602657 4.707358 135 7 0 -4.205894 -5.112046 1.427374 136 6 0 -8.940510 1.275173 -1.628111 137 6 0 -7.492377 1.433577 -3.508735 138 6 0 -5.643119 -1.053816 -4.252902 139 6 0 -3.267436 -5.172797 -0.771837 140 6 0 -8.615174 1.358729 1.980974

141 6 0 -6.880162 1.552395 3.593573 142 6 0 -5.050673 -0.954992 4.523870 143 6 0 -3.157476 -5.099385 0.600591 144 6 0 -8.467479 2.483340 -1.126290 145 1 0 -9.721088 0.751039 -1.079279 146 6 0 -6.998066 2.656704 -3.057127 147 8 0 -6.979961 0.885764 -4.694309 148 6 0 -5.745030 0.350127 -4.504168 149 7 0 -4.517825 -1.629357 -3.880339 150 6 0 -1.884375 -5.085174 -1.367032 151 6 0 -8.216379 2.535459 1.355475 152 1 0 -9.491153 0.838873 1.596525 153 6 0 -6.437045 2.734801 2.999786 154 8 0 -6.264975 1.097827 4.767740 155 6 0 -5.068431 0.473953 4.621516 156 7 0 -3.951538 -1.643602 4.296410 157 6 0 -1.697662 -4.959369 0.955689 158 6 0 -8.991085 3.058564 0.168413 159 6 0 -7.478708 3.150736 -1.851616 160 1 0 -6.240071 3.193211 -3.618318 161 7 0 -4.703638 1.154561 -4.464546 162 6 0 -3.482578 -0.793553 -3.829289 163 7 0 -1.033392 -4.982453 -0.266839 164 8 0 -1.564953 -5.065162 -2.526942 165 6 0 -7.110032 3.211191 1.877502 166 1 0 -5.598136 3.281996 3.419357 167 7 0 -3.969300 1.196507 4.567356 168 6 0 -2.853332 -0.890476 4.231107 169 8 0 -1.202972 -4.828492 2.045887 170 1 0 -8.931370 4.147295 0.139564 171 1 0 -10.041227 2.775301 0.282780 172 8 0 -7.082647 4.387343 -1.366056 173 6 0 -3.565869 0.542507 -4.146843 174 6 0 -2.076454 -1.085765 -3.383044 175 1 0 -0.017809 -5.062325 -0.333951 176 8 0 -6.813159 4.463377 1.346276 177 6 0 -2.860614 0.476676 4.392212 178 6 0 -1.430895 -1.332416 3.997097 179 6 0 -5.846483 4.618695 -0.849366 180 6 0 -2.228277 1.176616 -3.893595 181 7 0 -1.401138 0.130489 -3.498879 182 8 0 -1.644644 -2.131895 -2.973202 183 6 0 -5.721870 4.711026 0.573178 184 6 0 -1.442973 0.974846 4.293239 185 7 0 -0.673510 -0.164085 4.087194 186 8 0 -1.034689 -2.443357 3.760416 187 7 0 -4.852212 4.894348 -1.668825 188 8 0 -1.962771 2.354329 -3.926310 189 1 0 -0.390863 0.215319 -3.384323 190 7 0 -4.636965 5.181702 1.154431 191 8 0 -1.071024 2.119390 4.359641 192 1 0 0.347606 -0.172572 4.109244 193 6 0 -3.745923 5.322573 -1.058259 194 6 0 -3.658671 5.503793 0.308853 195 6 0 -2.411839 5.677288 -1.673833

S94

196 6 0 -2.316906 6.121906 0.628079 197 7 0 -1.658677 6.161807 -0.617140 198 8 0 -2.047002 5.527653 -2.816027 199 8 0 -1.904224 6.537502 1.670343 200 1 0 -0.678478 6.412105 -0.729282 201 1 0 -4.815165 0.169477 2.204884 202 6 0 -4.571119 0.698005 1.290247 203 6 0 -3.575188 1.658569 1.266299 204 6 0 -5.250493 0.347355 0.126589 205 6 0 -3.215085 2.234816 0.049993 206 1 0 -3.029234 1.961523 2.154339 207 6 0 -4.945161 1.001697 -1.063811 208 6 0 -3.923313 1.938639 -1.116480 209 6 0 -1.962715 3.028923 0.058240 210 1 0 -5.502254 0.737971 -1.955766 211 1 0 -3.696608 2.444854 -2.053811 212 8 0 -1.521960 3.505088 1.117307 213 8 0 1.319098 3.050433 -0.447154 214 6 0 1.392747 2.210905 0.437866 215 6 0 2.359681 1.096948 0.345710 216 8 0 0.669261 2.226346 1.540403 217 6 0 2.907401 0.514644 1.485559 218 6 0 2.816190 0.737735 -0.923186 219 1 0 -0.028303 2.943751 1.472506 220 6 0 4.013666 -0.317129 1.360014 221 1 0 2.493175 0.728953 2.464398 222 6 0 3.881567 -0.135242 -1.043753 223 1 0 2.336035 1.145217 -1.805540 224 6 0 4.525465 -0.623067 0.097757 225 1 0 4.514964 -0.677328 2.255143 226 1 0 4.267931 -0.379542 -2.030461 227 7 0 -1.315408 3.161930 -1.101297 228 1 0 -0.380005 3.553771 -1.043189 229 1 0 -1.608477 2.728374 -1.966099 230 6 0 -6.140286 -0.852678 0.121397 231 1 0 -6.702907 -0.917995 1.056580 232 1 0 -6.863565 -0.796443 -0.698800 233 6 0 5.870088 -1.269117 -0.051062 234 1 0 6.118398 -1.857369 0.837560 235 1 0 5.891990 -1.942817 -0.916567 236 6 0 6.882329 -0.137259 -0.232039 237 1 0 6.842798 0.533116 0.631822 238 1 0 7.904626 -0.505600 -0.339415 239 1 0 6.630539 0.449524 -1.120622 240 6 0 -5.248304 -2.084573 -0.035469 241 1 0 -4.529958 -2.149009 0.790405 242 1 0 -5.865088 -2.975191 -0.023728 243 1 0 -4.695037 -2.057082 -0.981831 ---------------------------------------------------------------------

S95