Synthesis of Structurally Diverse Ferrimagnetically and Antiferromagnetically Coupled MII-MnII (M = Cu, Ni) Heterometallic Schiff Base Compounds with a Dicyanamide Spacer and Study of Biomimetic Catalytic Activity

Article abstract of DOI:10.1021/acs.cgd.9b01205

The two heterometallic Schiff base compounds {[(CuL)Mn(N(CN)₂)₂]·CH₃CN}∞ (1) and [(NiL)₄Mn₂(N(CN)₂)₂](ClO₄)₂ (2) have been synthesized using the N₂

Full text of DOI:10.1021/acs.cgd.9b01205

Subscriber access provided by La Trobe University Library
Article
Synthesis of Structurally Diverse Ferrimagnetically and Antiferromagnetically
Coupled MII-MnII (M=Cu, Ni) Heterometallic Schiff base Compounds
with Dicyanamide Spacer and Study of Biomimetic Catalytic Activity
Tonmoy Chakraborty, Abani Sarkar, Amit Adhikary, Neha Chakiroy, and Debasis Das
Cryst. Growth Des., Just Accepted Manuscript • DOI: 10.1021/acs.cgd.9b01205 • Publication Date (Web): 25 Oct 2019
Downloaded from pubs.acs.org on October 26, 2019
Just Accepted
“Just Accepted” manuscripts have been peer-reviewed and accepted for publication. They are posted
online prior to technical editing, formatting for publication and author proofing. The American Chemical
Society provides “Just Accepted” as a service to the research community to expedite the dissemination
of scientific material as soon as possible after acceptance. “Just Accepted” manuscripts appear in
full in PDF format accompanied by an HTML abstract. “Just Accepted” manuscripts have been fully
peer reviewed, but should not be considered the official version of record. They are citable by the
Digital Object Identifier (DOI®). “Just Accepted” is an optional service offered to authors. Therefore,
the “Just Accepted” Web site may not include all articles that will be published in the journal. After
a manuscript is technically edited and formatted, it will be removed from the “Just Accepted” Web
site and published as an ASAP article. Note that technical editing may introduce minor changes
to the manuscript text and/or graphics which could affect content, and all legal disclaimers and
ethical guidelines that apply to the journal pertain. ACS cannot be held responsible for errors or
consequences arising from the use of information contained in these “Just Accepted” manuscripts.
is published by the American Chemical Society. 1155 Sixteenth Street N.W.,
Washington, DC 20036
Published by American Chemical Society. Copyright © American Chemical Society.
However, no copyright claim is made to original U.S. Government works, or works
produced by employees of any Commonwealth realm Crown government in the course
of their duties.

Page 1 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
!
"#$%&'&ꢀ ()ꢀ
#*+,#+*-..!ꢀ /'0%*&%ꢀ 1%**'2-3"%#',-..!ꢀ -"4ꢀ
88
88
A"#')%**(2-3"%#',-..!ꢀ5(+6.%4ꢀ7 97" ꢀ:7;5+<ꢀ='>ꢀ?%#%*(2%#-..',ꢀ
$'))ꢀ@-&%ꢀ5(26(+"4&ꢀꢁ'#$ꢀ/',!-"-2'4%ꢀ 6-,%*ꢀ-"4ꢀ #+4!ꢀ()ꢀ
,
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
B'(2'2%#',ꢀ5-#-.!#',ꢀA,#'0'#!
-
-
,-
4
!
"#!$ꢀ%&'()'*!)+$, A*'".ꢀ/')('),ꢀA#.+ꢀA0&.(')$,1 ꢀ23&'ꢀ%&'(.)!$,ꢀ53*'6.6ꢀ
5
'61,-
-5
37')+#3"+ꢀ!8ꢀ%&3#.6+)$,ꢀ9".:3)6.+$ꢀ!8ꢀ%';<=++',ꢀ>?ꢀA@ꢀꢁ@ꢀ%@ꢀB!'0,ꢀC!;('+'ꢀDꢀEFFFF>,ꢀG"0.'@ꢀHD
#
'.;Iꢀ !" #$!"%"&''()*!+,,-.,/ꢀ !! +%0!1*23)4/!%5-.,/-
4%
3"+)3ꢀ 8!)ꢀ B363')<&ꢀ ."ꢀ 2'"!+3<&"!;!J$ꢀ Kꢀ '#7Lꢀ /<.3"<3ꢀ M%B2 /N,ꢀ G"0.'"ꢀ G"6+.+=+3ꢀ !8ꢀ
3<&"!;!J$ꢀMGG ꢀO!#*'$N,ꢀG"0.'@
A@&#*-,#
P!ꢀ &3+3)!#3+';;.<ꢀ /<&.88ꢀ *'63ꢀ <!#7!="06ꢀ QRM%=SNT"M2M%2NNUV%W%2Y Zꢀ :C>ꢀ '"0ꢀ
?
?
X
RM2.SNT"M2M%2NNUVM%;\Nꢀ:D>ꢀ&':3ꢀ*33"ꢀ6$"+&36.]30ꢀ=6."Jꢀ2\ꢀ0!"!)ꢀ;.J'"0ꢀMWSNꢀ?,?^D
[
?
? ?
[ ?
?
?
?
MM_H,_^HNDMM?,?D0.#3+&$;7)!7'"3D_,X0.$;N*.6M']'"$;$;.03"3NN*.6M#3+&'"$;$;.03"3NN0.7&3"!;Nꢀ '"0ꢀ
ꢀ0.<$'"'#.03ꢀ67'<3)@ꢀ/."J;3ꢀ<)$6+';ꢀ`D)'$ꢀ6+)=<+=)';ꢀ'"';$636ꢀ)3:3';ꢀ+&'+ꢀ+&3ꢀ<!#7!="06ꢀCꢀ'"0ꢀDꢀ
':3ꢀ !"3ꢀ 0.#3"6.!"';ꢀ ].JD]'Jꢀ 7!;$#3).<ꢀ 6+)=<+=)3ꢀ '"0ꢀ 0.6<)3+3ꢀ &3a'"=<;3')ꢀ 6+)=<+=)3,ꢀ
)3673<+.:3;$@ꢀT'J"3+.<ꢀ6+=0.36ꢀ!8ꢀCꢀ)3:3';ꢀ+&3ꢀ7)363"<3ꢀ!8ꢀ."+)'ꢀ<&'."ꢀ83)).#'J"3+.<ꢀ<!=7;."Jꢀ
3+P33"ꢀ %=MGGNꢀ '"0ꢀ T"MGGNꢀ 67."6@ꢀ A;+3)"'+."Jꢀ ."+3)'<+.!"6ꢀ ."ꢀ '"ꢀ bDAbDbꢀ 63c=3"<3ꢀ MbIꢀ
3))!#'J"3+.<LꢀAbIꢀ'"+.83))!#'J"3+.<Nꢀ!8ꢀCꢀ.#7!636ꢀ+&3ꢀ.03';ꢀ6.+='+.!"ꢀ!8ꢀ"!"D<!#73"6'+.!"ꢀ."ꢀ
67."ꢀ #!#3"+6ꢀ <!"6.03)."Jꢀ ."+)'ꢀ <&'."ꢀ #'J"3+.<ꢀ ."+3)'<+.!"6@ꢀ \"ꢀ +&3ꢀ !+&3)ꢀ &'"0,ꢀ
"+.83))!#'J"3+.<ꢀ."+3)'<+.!"ꢀ*3+P33"ꢀ"3.J&*!)."JꢀT"MGGNꢀ.!"6ꢀ.6ꢀ!*63):30ꢀ8!)ꢀD@ꢀH/GDT/ꢀ'"0ꢀ
'
&
*
8
'
HꢁBꢀ6+=0$ꢀ&3;7ꢀ+!ꢀ7)30.<+ꢀ+&3ꢀ6!;=+.!"ꢀ7&'63ꢀ6+)=<+=)3ꢀ!8ꢀ+&3ꢀ+P!ꢀ<!#7!="06@ꢀA#!"Jꢀ+&3#,ꢀCꢀ
D
0
.66!<.'+36ꢀ+!ꢀ8!)#ꢀ%=MGGNDT"MGGGNꢀ673<.36ꢀP.+&ꢀ+&)33ꢀ2M%2N ꢀ'"0ꢀ!"3ꢀ%W\W,ꢀ#'(."Jꢀ
?
X
<'+';$+.<';;$ꢀ '<+.:3ꢀ ."ꢀ #.#.<(."Jꢀ +P!ꢀ P3;;D("!P"ꢀ 7)!+3."6ꢀ 7&3"!a']."!"3ꢀ 6$"+&'63ꢀ '"0ꢀ
&!67&'+'63@ꢀ &3ꢀ<';<=;'+30ꢀ+=)"!:3)ꢀ"=#*3)6ꢀM0 Nꢀ8!)ꢀ+&3ꢀ'3).';ꢀ!a.0'+.!"ꢀ!8ꢀ,D'#."!7&3"!;ꢀ
7
.!6
D_
D_
'
"0ꢀ&$0)!;$6.6ꢀ!8ꢀ[D".+)!7&3"$;7&!67&'+3ꢀM[D2ꢁꢁNꢀ')3ꢀd_?>ꢀ& ꢀ'"0ꢀ?d@Fd?ꢀ63< ,ꢀ)3673<+.:3;$@ꢀ
O=+ꢀ."ꢀ6!;=+.!"ꢀ6+'+3ꢀDꢀ*3&':36ꢀ'6ꢀ'ꢀ0.6<)3+3ꢀ6+)=<+=)3ꢀP&.<&ꢀ<'=636ꢀ.+6ꢀ."'*.;.+$ꢀ=7!"ꢀ+&3ꢀ<'+';$+.<ꢀ
)3'<+.!"@ꢀꢁ)!*'*;3ꢀ#3<&'".6+.<ꢀ7'+&P'$ꢀ&'6ꢀ*33"ꢀ6+=0.30ꢀ*$ꢀ=6."Jꢀ+&3ꢀ3a73).#3"+';ꢀ+!!;6ꢀ6=<&ꢀ'6ꢀ
ACS Paragon Plus Environment

Crystal Growth & Design
Page 2 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
H/GD#'66ꢀ673<+)',ꢀ<$<;.<ꢀ:!;+'##3+)$ꢀ'"0ꢀHꢁBꢀ#3'6=)3#3"+6ꢀ6=JJ36+."Jꢀ+&3ꢀ8!)#'+.!"ꢀ!8ꢀ.#."3ꢀ
)'0.<';ꢀ0=)."Jꢀ+&3ꢀ<'+';$+.<ꢀ)3'<+.!"ꢀ!8ꢀ7&3"!a']."!"3ꢀ6$"+&'63ꢀ;.(3ꢀ'<+.:.+$@ꢀ
8"#*(4+,#'("
5
36.J"ꢀ'"0ꢀ6$"+&36.6ꢀ!8ꢀ&3+3)!#3+';;.<ꢀ#3+';D!)J'".<ꢀ&$*).0ꢀ#'+3).';6ꢀ')3ꢀ<!"+."=!=6;$ꢀ7;30J."Jꢀ
##3"63ꢀ."+3)36+ꢀ8!)ꢀ+&3.)ꢀ:3)6'+.;3ꢀ'77;.<'+.!"ꢀ."ꢀ"=#3)!=6ꢀ8.3;06@ꢀ &3ꢀ."+)!0=<+.!"ꢀ!8ꢀ63<!"0ꢀ
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
.
_
,?
#3+';ꢀ<3"+)3ꢀ#'$ꢀ73)#.+ꢀ8!)ꢀ+&3ꢀ8!)#'+.!"ꢀ!8ꢀ"3Pꢀ+!7!;!J.36 ꢀ'"0ꢀ+&.6ꢀ="=6=';ꢀ#3+';ꢀ
3
'
":.)!"#3"+ꢀ#'$ꢀ."8;=3"<3ꢀ+&3ꢀ7&$6.<';ꢀ7)!73)+.36@ꢀ &3ꢀ<;!63ꢀ7)!a.#.+$ꢀ*3+P33"ꢀ+&3ꢀ#3+';ꢀꢀ+&=6ꢀ
773')6ꢀ+!ꢀ7)!:.03ꢀ8':!)'*;3ꢀ<!"0.+.!"6ꢀ8!)ꢀ+&3ꢀ!<<=))3"<3ꢀ!8ꢀ3"&'"<30ꢀ+&3ꢀ7&$6.<';ꢀ7)!73)+.36ꢀ!8ꢀ
&3ꢀ#'+3).';6,ꢀ6=<&ꢀ'6ꢀ+&3.)ꢀ#'J"3+.<ꢀ7)!73)+.36,ꢀ<'+';$+.<ꢀ7)!73)+.36,ꢀ7&!+!ꢀ;=#."36<3"+ꢀ3+<@XDdꢀ
+
\"3ꢀ!8ꢀ+&3ꢀ<!##!"ꢀ7)!<30=)3ꢀ8!)ꢀ+&3ꢀ6$"+&36.6ꢀ!8ꢀ&3+3)!#3+';;.<ꢀ<!#7!="0ꢀ.".+.';;$ꢀ.6ꢀ+!ꢀ
eDfꢀ
7
)37')3ꢀ#3+';;!;.J'"0ꢀ!8ꢀ'ꢀ0.:';3"+ꢀ#3+';ꢀ.!"ꢀ=6."Jꢀ2,ꢀ\ꢀ0!"!)ꢀ/<&.88D*'63ꢀ;.J'"0 '"0ꢀ+&3"ꢀ+&3ꢀ
!
a$J3"ꢀ'+!#6ꢀ!8ꢀ+&3ꢀ#3+';;!;.J'"0ꢀ<!!)0."'+3ꢀ+!ꢀ'"!+&3)ꢀ#3+';ꢀ.!"ꢀ';!"JꢀP.+&ꢀ+&3ꢀ*).0J."Jꢀ
D
;
.J'"0@ꢀ &3ꢀ0.<$'"'#.03ꢀM0<'Nꢀ.!"ꢀ.6ꢀ'ꢀ:3)6'+.;3ꢀ;.J'"0ꢀ+&'+ꢀ<'"ꢀ<!!)0."'+3ꢀ+!ꢀ#3+';ꢀ.!"6ꢀ."ꢀ'ꢀ
D
:').3+$ꢀ!8ꢀ#!036,ꢀ0=3ꢀ+!ꢀ+&3ꢀ8;3a.*.;.+$ꢀ'"0ꢀ:3)6'+.;3ꢀ<!!)0."'+.!"ꢀ#!036ꢀ!8ꢀ0<'@ꢀG+ꢀ7!6636636ꢀ
D >
D _F
D __
D0<'D@_?
_,_,X,d,d
0
.883)3"+ꢀ<!!)0."'+.!"ꢀ#!036ꢀ6=<&ꢀ'6ꢀ7 D0<',7 D0<', 7
D0<', ꢀ'"0ꢀ7
(89
_,X,d
_,_,X,d
b3)).#'J"3+.<ꢀ<&'."6ꢀ*3;!"Jꢀ+!ꢀ+&3ꢀ#!6+ꢀ'++)'<+.:3ꢀ7&3"!#3"!"ꢀ+!ꢀ03';ꢀP.+&ꢀ."ꢀ+&3ꢀ8.3;0ꢀ!8ꢀ
!;3<=;')ꢀ #'J"3+.6#ꢀ 0=3ꢀ +!ꢀ )3';.]'+.!"ꢀ !8ꢀ +&3ꢀ 73)#'"3"+ꢀ #'J"3+.]'+.!"ꢀ !P."Jꢀ +!ꢀ +&3ꢀ
"!"<'"<3;;'+.!"ꢀ!8ꢀ+&3ꢀ'"+.83))!#'J"3+.<ꢀ<!=7;30ꢀ67."6@_X,_[ꢀb3)).#'J"3+.<ꢀ#'+3).';6ꢀ')3ꢀ:3)$ꢀ
')3;$ꢀ!*63):30ꢀ*3<'=63ꢀ+&3ꢀ<!"0.+.!"6ꢀ8!)ꢀ+&3ꢀ"!"D<!#73"6'+.!"ꢀ!8ꢀ+&3ꢀ."0.:.0=';ꢀ67."ꢀ#!#3"+6ꢀ
#
)
'
<
)3ꢀ:3)$ꢀ0.88.<=;+ꢀ+!ꢀ'<&.3:3@_d,_eꢀW3"<3,ꢀ3a73).#3"+';ꢀ)3';.]'+.!"ꢀ!8ꢀ#!;3<=;')ꢀ83)).#'J"3+6ꢀ.6ꢀ'ꢀ
&';;3"J."Jꢀ+'6(@ꢀ/+)=<+=)';ꢀ'"0ꢀ<&3#.<';ꢀ8'<+!)6ꢀ;')J3;$ꢀJ!:3)"ꢀ+&3ꢀ7)!7'J'+.!"ꢀ!8ꢀ#'J"3+.<ꢀ
."+3)'<+.!"@ꢀ &3)38!)3,ꢀ'"ꢀ'77)!7).'+3ꢀ036.J"ꢀ6+)'+3J$ꢀ.6ꢀ"33030ꢀ+!ꢀ7)!73);$ꢀ<!"+)!;ꢀ+&3ꢀ3a<&'"J3ꢀ
!=7;."Jꢀ*3+P33"ꢀ7')'#'J"3+.<ꢀ<3"+3)6@ꢀW3+3)!#3+';;.<ꢀ7!;$#3).<ꢀ<&'."6ꢀ0)'Pꢀ673<.';ꢀ'++3"+.!"ꢀ
"ꢀ+&.6ꢀ)3J')0ꢀ*3<'=63ꢀ!8ꢀ+&3.)ꢀ="=6=';ꢀ67'+.';ꢀ!).3"+'+.!"ꢀ!8ꢀ."0.:.0=';ꢀ67."6@_ED_>
<
.
O36.03ꢀ83)).#'J"3+.<ꢀ*3&':.!),ꢀ=+#!6+ꢀ8!<=6ꢀ!8ꢀ!"J!."Jꢀ*.!#.#3+.<ꢀ'"0ꢀ*.!."67.)30ꢀ6$"+&3+.<ꢀ
'77)!'<&36ꢀ.6ꢀ!"ꢀ#!03;."Jꢀ6!#3ꢀ6+)=<+=)';ꢀ'"0g!)ꢀ8="<+.!"';ꢀ'673<+ꢀ!8ꢀ+&3ꢀ+.+;3ꢀ#3+';;!3"]$#36ꢀ
;
.(3ꢀ<'+3<&!;ꢀ!a.0'63,ꢀ7&3"!a']."!"3ꢀ6$"+&'63,ꢀ<$+!<&)!#3ꢀ.ꢀ!a.0'63ꢀ3+<@ꢀA<+.:'+3ꢀ#!;3<=;')ꢀ
a$J3"ꢀ.":!;:3ꢀJ)3'+ꢀ7!+3"+.';ꢀ'6ꢀ<'+';$6+ꢀ8!)ꢀ+&.6ꢀ!a.0'+.!"ꢀ)3'<+.!"6@ꢀ &3ꢀ6$"+&36.6ꢀ!8ꢀ"3P;$ꢀ
+)'"6.+.!"ꢀ #3+';ꢀ *'630ꢀ <!#7!="06ꢀ P&.<&ꢀ <'"ꢀ '<+ꢀ '6ꢀ 8="<+.!"';ꢀ #!03;ꢀ <!#7!="06ꢀ 8!)ꢀ
!
#
3+';;!3"]$#36ꢀP.+&ꢀ!a.0'63ꢀ'<+.:.+$,ꢀ')3ꢀ!8ꢀ7')+.<=;')ꢀ."+3)36+ꢀ8!)ꢀ+&3ꢀ03:3;!7#3"+ꢀ!8ꢀ*.!D
ACS Paragon Plus Environment

Page 3 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
.
"67.)30ꢀ<'+';$6+6ꢀ8!)ꢀ!a.0'+.!"ꢀ)3'<+.!"6@ꢀT!6+ꢀ!8ꢀ+&3ꢀ#3+';;!3"]$#36ꢀ<!"+'."ꢀ#=;+.7;3ꢀ%=MGGNꢀ
.!"6ꢀ."ꢀ+&3.)ꢀ'<+.:3ꢀ6.+3@?FD?eꢀꢁ&3"!a']."!"3ꢀ6$"+&'63ꢀM'<+.:3ꢀ6.+3ꢀ<!"+'."6ꢀdꢀ<!773)ꢀ.!"6N,ꢀ<!773)ꢀ
a.0'63ꢀ #!03;ꢀ ."ꢀ 'ꢀ *.!;!J.<';ꢀ 6$6+3#ꢀ P&3)3ꢀ ,D'#."!7&3"!;ꢀ M\AꢁNꢀ .6ꢀ !a.0.]30ꢀ +!ꢀ
!
'
3
#."!7&3"!a']."!"3ꢀMAꢁ`N@?EDXFꢀB3<3"+;$,ꢀP3ꢀ&':3ꢀ633"ꢀ+&'+ꢀ+&3ꢀ&3+3)!#3+';;.<ꢀ<!#7!="06,ꢀ
673<.';;$ꢀ<!"+'."."JꢀT"MGGNꢀ.!"ꢀ<'"ꢀ<'+';$]3ꢀ6=<&ꢀ!a.0'63ꢀ)3'<+.!"6ꢀP.+&ꢀ&.J&ꢀ388.<.3"<$ꢀ
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
0373"0."Jꢀ=7!"ꢀ+&3ꢀ<!!)0."'+.!"ꢀ3":.)!"#3"+ꢀ')!="0ꢀT"MGGNꢀ'+!#@X_DX[
Aꢀ7&!67&'+'63ꢀ.6ꢀ'"ꢀ3"]$#3ꢀ<!"+'."."Jꢀ+)'"6.+.!"ꢀ'"0ꢀ7!6+ꢀ+)'"6.+.!"ꢀ#3+';ꢀ.!"M6Nꢀ."ꢀ+&3.)ꢀ'<+.:3ꢀ
6
.+36ꢀ+&'+ꢀ=636ꢀP'+3)ꢀ#!;3<=;3ꢀ+!ꢀ<'+';$]3ꢀ+&3ꢀ&$0)!;$6.6ꢀ!8ꢀ7&!67&!)ꢀ36+3)ꢀ*!"0ꢀ!8ꢀ#!"!D,ꢀ0.D,ꢀ
).D36+3)6,ꢀ8;=!)!7&!67&'+36,ꢀ8;=!)!7&!67&!"'+36,ꢀ7&!67&!).<ꢀ'"&$0).036ꢀ'"0ꢀ#'"$ꢀ!+&3)ꢀ6=<&ꢀ
(."0ꢀ!8ꢀ3"]$#36@XdD[FꢀG"ꢀ#'"$ꢀ*.!;!J.<';ꢀ7)!<36636,ꢀ7&!67&'+'63ꢀ3"]$#36ꢀ')3ꢀ3663"+.';ꢀ0=3ꢀ+!ꢀ
+
7
&!67&!)$;'+.!"ꢀM3@J@ꢀ*$7)!+3."ꢀ(."'636Nꢀ'"0ꢀ037&!67&!)$;'+.!"ꢀM*$ꢀ7&!67&'+'636Nꢀ63):3ꢀ0.:3)63ꢀ
[_
)
!;36ꢀ."ꢀ<3;;=;')ꢀ)3J=;'+.!"'"0ꢀ6.J"';."J, ꢀ'"0ꢀ.+ꢀ';6!ꢀ=63ꢀ."ꢀ'J).<=;+=)3ꢀM)3#!:';ꢀ!8ꢀ7&!67&'+3ꢀ
<!"+'."."Jꢀ736+.<.036N@[?,[XꢀT3+';ꢀ.!"6ꢀ7;'$ꢀ'ꢀ#'h!)ꢀ)!;3ꢀ+!ꢀ*)3'(ꢀ+&3ꢀ7&!67&'+3ꢀ36+3)ꢀ*!"0IꢀM.Nꢀ
!!)0."'+.!"ꢀ3":.)!"#3"+ꢀ!8ꢀ#3+';ꢀ.!"ꢀ<'"ꢀ*3ꢀ6+'*.;.]30ꢀ'+ꢀ+&3ꢀ+)'"6.+.!"D6+'+3ꢀ*$ꢀ&$0)!J3"D
<
*
!"0."Jꢀ!)ꢀ7)!+!"D+)'"683),ꢀM..Nꢀ#3+';ꢀ<!!)0."'+30ꢀ&$0)!a.03ꢀ+&'+ꢀ'<+6ꢀ'6ꢀ'ꢀ"=<;3!7&.;3,ꢀM...Nꢀ
[[ꢀ
8
!)#'+.!"ꢀ!8ꢀ7)!0=<+ꢀ'"0ꢀ)3J3"3)'+.!"ꢀ!8ꢀ<'+';$6+@ B3<3"+;$,ꢀ+&3)3ꢀ.6ꢀ'ꢀJ)3'+ꢀ."+3)36+ꢀ."ꢀ+&3ꢀ
03:3;!7#3"+ꢀ!8ꢀ"3Pꢀ&3+3)!"=<;3')ꢀ#3+';ꢀ<!#7!="06ꢀ+&'+ꢀ#'$ꢀ*3ꢀ=630ꢀ'6ꢀ3"]$#'+.<ꢀ#!03;6ꢀ!8ꢀ
&!67&'+'63ꢀ;.(3ꢀ'<+.:.+$@ꢀW!P3:3),ꢀ'ꢀ83Pꢀ3a'#7;36ꢀ&':3ꢀ*33"ꢀ)37!)+30ꢀ."ꢀ+&3ꢀ;.+3)'+=)3@[d,[e
3)38!)3,ꢀ."ꢀ+&.6ꢀ<!"+36+,ꢀP3ꢀ7)37')30ꢀ'ꢀ+3+)'03"+'+3ꢀ2\ꢀ0!"!)ꢀ;.J'"0ꢀMWSNꢀ?,?^DMM_H,_^HND
7
&
?
?
?
MM?,?D0.#3+&$;7)!7'"3D_,X0.$;N*.6M']'"$;$;.03"3NN*.6M#3+&'"$;$;.03"3NN0.7&3"!;Nꢀ =6."Jꢀ ?,?D
.#3+&$;7)!7'"3D_,XD0.'#."3ꢀ'"0ꢀ6';.<$;';03&$03@ꢀ96."Jꢀ+&.6ꢀ;.J'"0ꢀMWSNꢀ'"0ꢀ'ꢀ0.<$'"'#.0!ꢀ
0
?
6
7'<3),ꢀ+P!ꢀ&3+3)!#3+';;.<ꢀ/<&.88ꢀ*'63ꢀ<!#7!="06ꢀQRM%=SNT"M2M%2NNUV%W%2YZ
? ? X
[
?
? ?
[ ?
<&')'<+3).]30ꢀ*$ꢀ/%`B5,ꢀb DGBꢀ'"0ꢀꢁ`B5ꢀ3+<@ꢀ/+)=<+=)3ꢀ!8ꢀCꢀ.6ꢀ8!="0ꢀ+!ꢀ*3ꢀ!"3ꢀ0.#3"6.!"';ꢀ
.JD]'Jꢀ7!;$#3).<ꢀ6+)=<+=)3ꢀ'"0ꢀDꢀ.6ꢀ'ꢀ0.6<)3+3ꢀ&3a'"=<;3')ꢀ<!#7!="0@ꢀHꢁBꢀ6+=0$ꢀ&3;76ꢀ+!ꢀ
)30.<+ꢀ+&3ꢀ!a.0'+.!"ꢀ6+'+3ꢀ!8ꢀ+&3ꢀ#3+';ꢀ<3"+3)ꢀ."ꢀ6!;=+.!"ꢀ6+'+3@ꢀ%!#7!="0ꢀCꢀ.6ꢀ!*63):30ꢀ+!ꢀ
a&.*.+ꢀ:3)$ꢀ&.J&ꢀ*.!#.#3+.<ꢀ!a.0'63ꢀ'<+.:.+.36ꢀM#-4@,ꢀ7&3"!a']."!"3ꢀ6$"+&'63ꢀ;.(3ꢀ'<+.:.+.36ꢀ
=6."Jꢀ,D'#."!7&3"!;ꢀ'6ꢀ'ꢀ#!03;ꢀ6=*6+)'+3ꢀ="03)ꢀ'3)!*.<ꢀ<!"0.+.!"6ꢀ."ꢀ#3+&'"!;ꢀ#30.=#Nꢀ'6ꢀP3;;ꢀ
6ꢀ &$0)!;'63ꢀ '<+.:.+.36ꢀ M#-4-,ꢀ 7&!67&'+'63ꢀ ;.(3ꢀ '<+.:.+.36ꢀ =6."Jꢀ 0.6!0.=#ꢀ 6';+ꢀ !8ꢀ [D
.+)!7&3"$;7&!67&'+3ꢀM[D2ꢁꢁNꢀ'6ꢀ+&3ꢀ#!03;ꢀ6=*6+)'+3ꢀ."ꢀ>E@dꢀiꢀM:g:Nꢀ:8:D0.#3+&$;8!)#'#.03D
]
7
3
'
"
P'+3)ꢀ#.a+=)3N,ꢀP&3)3'6ꢀDꢀ)3:3';6ꢀ."3)+"366ꢀ+!P')06ꢀ7&3"!a']."!"3ꢀ6$"+&'63ꢀ'"0ꢀ7&!67&'+'63ꢀ
ACS Paragon Plus Environment

Crystal Growth & Design
Page 4 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
;
.(3ꢀ'<+.:.+.36@ꢀꢁ)!*'*;3ꢀ#3<&'".6+.<ꢀ7'+&P'$ꢀ8!)ꢀ*.!#.#3+.<ꢀ!a.0'63ꢀ'"0ꢀ&$0)!;'63ꢀ'<+.:.+.36ꢀ&'6ꢀ
*33"ꢀ.":36+.J'+30ꢀ*$ꢀ=6."Jꢀ+&3ꢀ3a73).#3"+';ꢀ+!!;6ꢀ;.(3ꢀH/GD#'66ꢀ673<+)',ꢀ<$<;.<ꢀ:!;+'##3+)$ꢀ'"0ꢀ
HꢁBꢀ#3'6=)3#3"+6@ꢀ &3ꢀ."+3)#30.'+3ꢀ673<.36ꢀ."0.<'+36ꢀ+&3ꢀ6=*6+)'+3ꢀ*."0ꢀ+!ꢀ+&3ꢀT"MGGGNꢀ<3"+3)ꢀ
'
'
"0ꢀ+&3ꢀ.#."3ꢀ*!"0ꢀ7;'$6ꢀ'ꢀ<)=<.';ꢀ)!;3ꢀ!8ꢀ'"ꢀ3;3<+)!"ꢀ<')).3)ꢀ8!)ꢀ+&3ꢀ+)'"68!)#'+.!"ꢀ!8ꢀ+&3ꢀ,D
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
#."!7&3"!;ꢀ+!ꢀ'#."!7&3"!a']."!"3ꢀ."ꢀ7&3"!a']."!"3ꢀ6$"+&'63ꢀ;.(3ꢀ'<+.:.+$ꢀP.+&ꢀ+&3ꢀ)30=<+.!"ꢀ
!8ꢀ'3).';ꢀ0.!a$J3"@
EF6%*'2%"#-.ꢀ %,#'("
7
-#%*'-.&ꢀ-"4ꢀ6$!&',-.ꢀ2%#$(4&GꢀA;;ꢀ)3'J3"+6ꢀ'"0ꢀ<&3#.<';6ꢀP3)3ꢀ7=)<&'630ꢀ8)!#ꢀ/.J#'ꢀ'"0ꢀ
630ꢀP.+&!=+ꢀ8=)+&3)ꢀ7=).8.<'+.!"@ꢀ/!;:3"+6ꢀ=630ꢀ8!)ꢀ673<+)!6<!7.<ꢀ6+=0.36ꢀP3)3ꢀ7=).8.30ꢀ'"0ꢀ0).30ꢀ
*$ꢀ6+'"0')0ꢀ7)!<30=)36ꢀ*38!)3ꢀ=63@ꢀ9jDj.6ꢀ673<+)'ꢀP3)3ꢀ)3<!)030ꢀ!"ꢀ/WGTA5k9ꢀ9jD?[dFꢀ
=
6
73<+)!7&!+!#3+3)@ꢀ/!;:3"+ꢀ:8:D0.#3+&$;8!)#'#.03ꢀM5TbN,ꢀT3+&'"!;ꢀP3)3ꢀ=630ꢀ8!)ꢀ9jDj.6ꢀ
6
+=0$ꢀP'6ꢀ!8ꢀ673<+)!6<!7$ꢀJ)'03@ꢀ &3ꢀ<!"<3"+)'+.!"ꢀ!8ꢀ6!;=+.!"6ꢀ=630ꢀ8!)ꢀ9jDj.6ꢀ6+=0.36ꢀP'6ꢀ
DX
(
37+ꢀ."ꢀ+&3ꢀ)'"J3ꢀ!8ꢀlꢀdm_F ꢀMTNꢀ."ꢀ!)03)ꢀ+!ꢀ':!.0ꢀ7)3<.7.+'+.!"@ꢀ/'#7;36ꢀ8!)ꢀb DGBꢀ6+=0$ꢀP3)3ꢀ
D_
7)37')30ꢀ'6ꢀCO)ꢀ73;;3+6,ꢀ'"0ꢀ673<+)'ꢀP3)3ꢀ!*+'."30ꢀ."ꢀ+&3ꢀ[FFD[FFFꢀ<# ꢀ)'"J3ꢀ=6."Jꢀ'ꢀꢁ3)(."D
H;#3)ꢀ _eFFꢀ b GBꢀ 673<+)!#3+3)@ꢀ 3#73)'+=)3D0373"03"+ꢀ 0<ꢀ #'J"3+.<ꢀ 6=6<37+.*.;.+.36ꢀ 8!)ꢀ
7
!P03)30ꢀ<)$6+';;."3ꢀ6'#7;36ꢀ!8ꢀ<!#7!="06ꢀCꢀ'"0ꢀDꢀP3)3ꢀ#3'6=)30ꢀ=6."Jꢀ'ꢀ6=73)<!"0=<+."Jꢀ
c='"+=#ꢀ."+3)83)3"<3ꢀ03:.<3ꢀ:.*)'+."Jꢀ6'#7;3ꢀ#'J"3+!#3+3)ꢀM/n9G5Dj/T,ꢀn='"+=#ꢀ536.J"Nꢀ
P.+&ꢀ'"ꢀ'77;.30ꢀ8.3;0ꢀ!8ꢀEdFꢀ\3ꢀ'"0ꢀ_FFꢀ\3ꢀ."ꢀ+&3ꢀ+3#73)'+=)3ꢀ)'"J3ꢀ?DXFFꢀC@ꢀ%$<;.<ꢀ
:
!;+'##!J)'#6ꢀP3)3ꢀ<')).30ꢀ!=+ꢀ=6."JꢀF@_ꢀMTNꢀ+3+)'*=+$;'#!".=#ꢀ73)<&;!)'+3ꢀM OAꢁNꢀ'6ꢀ
DX
6
=77!)+."Jꢀ3;3<+)!;$+3ꢀ'"0ꢀ_@Fm_F ꢀMTNꢀ!8ꢀ<!#7!="06ꢀ."ꢀ#3+&'"!;ꢀ6!;=+.!"ꢀ=6."Jꢀ'"ꢀH76.;!"ꢀ
D_
O'6.D%Xꢀ%3;;ꢀ."6+)=#3"+ꢀ'+ꢀ'ꢀ6<'"ꢀ)'+3ꢀ!8ꢀ_FFD[FFꢀ#j6 ꢀP.+&."ꢀ+&3ꢀ7!+3"+.';ꢀ)'"J3ꢀ!8ꢀFꢀ+!ꢀD_@fFꢀ
jꢀ:6ꢀAJgAJ%;@ꢀ &3ꢀHꢁBꢀ673<+)'ꢀP3)3ꢀ)3<!)030ꢀP.+&ꢀ'ꢀO)=(3)ꢀHT`ꢀ63).36ꢀ673<+)!#3+3)ꢀ
!
73)'+."Jꢀ'+ꢀ`D*'"0ꢀP.+&ꢀ_FFꢀ(W]ꢀ#!0=;'+.!"ꢀ8)3c=3"<$@ꢀ5ꢁꢁWꢀMJꢀoꢀ?@FFXeNꢀP'6ꢀ=630ꢀ'6ꢀ'ꢀJꢀ
6
+'"0')0@ꢀH;3#3"+';ꢀ'"';$636ꢀP3)3ꢀ73)8!)#30ꢀ!"ꢀ'ꢀꢁ3)(."DH;#3)ꢀT!03;ꢀ?[FFꢀ'"';$]3)@ꢀ &3ꢀ
H;3<+)!67)'$ꢀ#'66ꢀ673<+)'ꢀP3)3ꢀ)3<!)030ꢀ!"ꢀ'ꢀ`Hj\ꢀp?ꢀ/nD \bꢀ#'66ꢀ673<+)!#3+3)@ꢀ?D
W$0)!a$*3"]';03&$03,ꢀ ?,?D0.#3+&$;7)!7'"3D_,XD0.'#."3,ꢀ M[D".+)!7&3"$;N7&!67&'+3ꢀ M/.J#'D
A;0).<&N,ꢀ?D'#."!ꢀ7&3"!;ꢀP3)3ꢀ7=)<&'630ꢀ8)!#ꢀ<!##3)<.';ꢀ6!=)<3ꢀ'"0ꢀ=630ꢀ'6ꢀ)3<3.:30@ꢀA;;ꢀ+&3ꢀ
6!;:3"+6ꢀP3)3ꢀ0.6+.;;30ꢀ7).!)ꢀ+!ꢀ=63@
ACS Paragon Plus Environment

Page 5 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
7
%H?
I
=
?D
=?D
J%).+FD$(+*&
=
=
H?
H?
H
H?
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
7:5.HK>DGL?DH
7;5+<='
M
=
H
=
=
H
7":5.HK>DGL?DH
MM
MM
7
7
7"
MM
=
-=:5=>D
=
H
H
CNCND
5
(26.%FC
7
":5.HK>DGL?DH
7
;5+<M; =;5;=;5;=
=
-=:5=>D
CNCND
=
=
=
=
7
7
H
H
H
M
H
7"
7"
M
H
H
H
H
7
7
=
=
=
=
5
(26.%FD
7;='<M; =;5;=;5;=
,$%2%ꢀCGꢀ/$"+&3+.<ꢀ)!=+3ꢀ!8ꢀ<!#7!="06ꢀCDD@
"#$%&'&ꢀ()ꢀ ,$'))ꢀ@-&%ꢀ.'3-"4ꢀ? Oꢀ-"4ꢀ'#&ꢀ5(66%*ꢀ,(26(+"4ꢀP5+OQGꢀ &3ꢀ/<&.88ꢀ*'63ꢀ;.J'"0ꢀ
!
D
RWSUꢀ'"0ꢀ+&3ꢀ#3+';;!;.J'"0ꢀR%=SUꢀP3)3ꢀ6$"+&36.]30ꢀ*$ꢀ+&3ꢀ8!;;!P."Jꢀ7)!<30=)3ꢀ)37!)+30ꢀ
?
3');.3)@[E
ACS Paragon Plus Environment

Crystal Growth & Design
Page 6 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
!
"#$%&'&ꢀ()ꢀ#$%ꢀ,(26(+"4ꢀRP:5+O>7":=:5=> >QS5?5=U Vꢀ :C>GꢀT3+';;!;.J'"0ꢀR%=SUꢀMF@Xe>ꢀ
D D T
J,ꢀ_ꢀ##!;NꢀP'6ꢀ0.66!;:30ꢀ."ꢀ#.a+=)3ꢀ!8ꢀ_Fꢀ#Sꢀ'<3+!".+).;3D#3+&'"!;ꢀM:g:ꢀ_I_Nꢀ6!;:3"+,ꢀ'"0ꢀ+&3"ꢀ
G
T"M%;\N eW\ꢀMF@Xe?ꢀJ,ꢀ_ꢀ##!;NꢀP'6ꢀ'0030ꢀ+!ꢀ+&3ꢀ6!;=+.!"@ꢀ &3ꢀ)36=;+."Jꢀ6!;=+.!"ꢀP'6ꢀ6+.))30ꢀ
[ ?
?
8
!)ꢀ_Fꢀ#."ꢀ'"0ꢀ8."';;$ꢀ?ꢀ#Sꢀ!8ꢀ'ꢀ_I_ꢀM:g:NꢀW\g'<3+!".+).;3ꢀ6!;=+.!"ꢀ!8ꢀ6!0.=#ꢀ0.<$'"'#.03ꢀ
?
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
MF@_EfꢀJ,ꢀ?ꢀ##!;NꢀP'6ꢀ'0030ꢀ+!ꢀ+&3ꢀ6!;=+.!"ꢀ0)!7ꢀP.63ꢀ'+ꢀ)!!#ꢀ+3#73)'+=)3@ꢀA"0ꢀ+&3ꢀ#.a+=)3ꢀ
P'6ꢀ6+.))30ꢀ8!)ꢀ'"!+&3)ꢀF@dꢀ&@ꢀA8+3)ꢀ8.;+)'+.!",ꢀ+&3ꢀ<;3')ꢀJ)33".6&ꢀ*)!P"ꢀ6!;=+.!"ꢀP'6ꢀ(37+ꢀ."ꢀ'ꢀ
%
'%; 036.<<'+!)@ꢀA8+3)ꢀ83Pꢀ0'$6ꢀ;'+3)ꢀ)3<+'"J=;')ꢀ6&'730ꢀJ)33".6&ꢀ*)!P"ꢀ<)$6+';6ꢀ6=.+'*;3ꢀ8!)ꢀ`D
?ꢀ
)
'$ꢀ0.88)'<+.!"ꢀP3)3ꢀ!*+'."30@ꢀ
q.3;0IꢀEXiLꢀA"';@ꢀ%';<0@ꢀ8!)ꢀ% W %=T"2\Iꢀ%ꢀM[>@[?iNLꢀWꢀMX@e_iNLꢀ2ꢀM?F@FdiNLꢀb!="0Iꢀ%ꢀ
?
X
?F
f
?
D_
M[>@??iNLꢀWꢀMX@XXiNLꢀ2ꢀM?F@??iNLꢀb DGBꢀMCO)ꢀ73;;3+NIꢀrM%o2Nꢀ_e_d<# LꢀrM6(3;3+';ꢀ:.*)'+.!"Nꢀ
D_
D
D_
D_
D_
_
ddEꢀ<# LꢀrM%2 Nꢀ?_dfꢀ<# Lꢀ9jgj.6ꢀMT3\WNIꢀs MtNꢀoꢀeFfꢀ"#ꢀM?,FFFꢀSꢀ#!; ꢀ<# N,ꢀ[FE@__ꢀ
?
X
#'a
D_
D_
D_
D_
D_
D_
"
#ꢀM_[,FFFꢀSꢀ#!; ꢀ<# N,ꢀX[_@f[ꢀ"#ꢀM_e,fFFꢀSꢀ#!; ꢀ<# N,ꢀXFE@f[ꢀ"#ꢀM_d,FFFꢀSꢀ#!; ꢀ<# N@
!"#$%&'&ꢀ()ꢀ=',W%.ꢀ,(26(+"4ꢀP='OQGꢀu3ꢀ7)37')30ꢀ+&3ꢀ/<&.88ꢀ*'63ꢀ;.J'"0ꢀWSꢀ'"0ꢀ+&3ꢀ
?
#
3+';;!;.J'"0ꢀR2.SUꢀ*$ꢀ8!;;!P."Jꢀ+&3ꢀ7)!<30=)3ꢀP&.<&ꢀP'6ꢀ'0!7+30ꢀ8)!#ꢀ+&3ꢀ;.+3)'+=)3@[f
!
"#$%&'&ꢀ()ꢀ#$%ꢀ,(26(+"4ꢀP:='O> 7":=:5=>D> QS:5.H >ꢀ:D>Gꢀ%!#7!="0ꢀDꢀP'6ꢀ7)37')30ꢀ*$ꢀ
K
D
D
K D
G
+'(."Jꢀ+&3ꢀ_Fꢀ#Sꢀ'<3+!".+).;3ꢀ6!;=+.!"ꢀ!8ꢀR2.SUꢀMF@Xf?J,ꢀ_##!;Nꢀ6+.))30ꢀP.+&ꢀT"M%;\N eW\ꢀ
[
?
?
MF@Xe?ꢀJ,ꢀ_ꢀ##!;Nꢀ8!)ꢀ_Fꢀ#."6@ꢀA8+3)ꢀ+&'+ꢀ?ꢀ#Sꢀ!8ꢀ'ꢀ_I_ꢀM:g:NꢀW\g'<3+!".+).;3ꢀ6!;=+.!"ꢀ!8ꢀ6!0.=#ꢀ
?
0
.<$'"'#.03ꢀMF@_EfꢀJ,ꢀ?ꢀ##!;NꢀP'6ꢀ'0030ꢀ+!ꢀ+&3ꢀ6!;=+.!"ꢀ0)!7ꢀP.63ꢀ'+ꢀ)!!#ꢀ+3#73)'+=)3@ꢀA"0ꢀ
+&3ꢀ#.a+=)3ꢀP'6ꢀ6+.))30ꢀ8!)ꢀ'"!+&3)ꢀF@dꢀ&@ꢀA8+3)ꢀ8.;+)'+.!"ꢀ*)!P".6&ꢀJ)33"ꢀ6!;=+.!"ꢀP'6ꢀ(37+ꢀ."ꢀ'ꢀ
'%; 036.<<'+!)@ꢀA8+3)ꢀ83Pꢀ0'$6ꢀ;'+3)ꢀ)3<+'"J=;')ꢀ6&'730ꢀ0337ꢀ*)!P"ꢀ<)$6+';6ꢀ6=.+'*;3ꢀ8!)ꢀ`D)'$ꢀ
%
?ꢀ
0
.88)'<+.!"ꢀP3)3ꢀ!*+'."30@ꢀ
q.3;0IꢀEXiLꢀA"';@ꢀ%';<0@ꢀ8!)ꢀ% W %;T"2 2.\ Iꢀ%ꢀMdF@XXiNLꢀWꢀM[@??iNLꢀ2ꢀM_F@?EiNLꢀ
fF fF
?
?
_[
[
_e
D_
b!="0Iꢀ%ꢀMdF@F?iNLꢀWꢀM[@FXiNLꢀ2ꢀM_F@??iNLꢀb DGBꢀMCO)ꢀ73;;3+NIꢀrM%o2Nꢀ_e_d<# LꢀrM6(3;3+';ꢀ
D_
D
D_
:
.*)'+.!"Nꢀ_ddXꢀ<# LꢀrM%2 Nꢀ?_d>,ꢀ?XXeꢀ<# Lꢀ9jgj.6ꢀM5TbNIꢀs#'aMtNꢀoꢀXe_@X>ꢀ"#ꢀM_E,FFFꢀSꢀ
? X
D_
D_
D_
D_
#
!; ꢀ<# N,ꢀ?EX@[Fꢀ"#ꢀMXd,eFFꢀSꢀ#!; ꢀ<# N@
M9*-!ꢀ,*!&#-..(3*-6$',ꢀ4-#-ꢀ,(..%,#'("ꢀ-"4ꢀ*%)'"%2%"#Gꢀ5.88)'<+.!"ꢀ0'+'ꢀ8!)ꢀ+&3ꢀ6+)=<+=)3ꢀ
37!)+30ꢀP3)3ꢀ<!;;3<+30ꢀ'+ꢀ)!!#ꢀ+3#73)'+=)3ꢀ!"ꢀ'ꢀO)=(3)ꢀ/#')+ꢀA73aꢀ0.88)'<+!#3+3)ꢀ3c=.7730ꢀ
P.+&ꢀ%%5@ꢀA;;ꢀ+&3ꢀ3a73).#3"+6ꢀP3)3ꢀ73)8!)#30ꢀP.+&ꢀT!DCvꢀ)'0.'+.!"ꢀMsꢀoꢀF@E_FEXꢀwN@ꢀ%3;;ꢀ
)
[>
)
38."3#3"+, ꢀ."03a."Jꢀ'"0ꢀ6<';."Jꢀ!8ꢀ+&3ꢀ0'+'ꢀ63+ꢀP3)3ꢀ<')).30ꢀ!=+ꢀ=6."JꢀO)=(3)ꢀ/#')+ꢀA73aꢀ'"0ꢀ
O)=(3)ꢀ/'."+ꢀꢁ'<('J36@dFꢀ &3ꢀ6+)=<+=)36ꢀP3)3ꢀ6!;:30ꢀ*$ꢀ0.)3<+ꢀ#3+&!06ꢀ'"0ꢀ6=*63c=3"+ꢀb!=).3)ꢀ
ACS Paragon Plus Environment

Page 7 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
?
'
"';$636ꢀ'"0ꢀ)38."30ꢀ*$ꢀ+&3ꢀ8=;;D#'+).aꢀ;3'6+D6c=')36ꢀ#3+&!0ꢀ*'630ꢀ!"ꢀ; ꢀP.+&ꢀ';;ꢀ!*63):30ꢀ
d_ꢀ
d?
)38;3<+.!"6@ A;;ꢀ+&3ꢀ<';<=;'+.!"6ꢀP3)3ꢀ73)8!)#30ꢀ=6."Jꢀ+&3ꢀu."p`ꢀ/$6+3#,ꢀj3)ꢀ?F_X@X@
X$%"(F-Y'"("%ꢀ&!"#$-&%ꢀ()ꢀHAXGꢀ &3ꢀ7&3"!a']."!"3ꢀ6$"+&'63ꢀ'<+.:.+$ꢀ!8ꢀ<!#7!="06ꢀC9DꢀP3)3ꢀ
+=0.30ꢀ=6."Jꢀ,D'#."!7&3"!;ꢀM\AꢁNꢀ'6ꢀ'ꢀ#!03;ꢀ6=*6+)'+3ꢀ."ꢀ'ꢀ#3+&'"!;.<ꢀ6!;=+.!"ꢀ="03)ꢀ'3)!*.<ꢀ
<!"0.+.!"6ꢀ'+ꢀ)!!#ꢀ+3#73)'+=)3@ꢀ &3ꢀ)3'<+.!"6ꢀP3)3ꢀ<')).30ꢀ!=+ꢀ673<+)!7&!+!#3+).<';;$ꢀ*$ꢀ
6
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
#
#
!".+!)."Jꢀ+&3ꢀ."<)3'6."Jꢀ+&3ꢀ'*6!)*'"<3ꢀ*'"0ꢀ!8ꢀ+&3ꢀ'#."!ꢀ7&3"!a']."!"3ꢀ'+ꢀ[?dꢀ"#ꢀP.+&ꢀdꢀ
D[
DX
."ꢀ+.#3ꢀ."+3):';@ꢀb!)ꢀ+&.6ꢀ7=)7!63,ꢀ_m_F ꢀ#!;ꢀ0# ꢀ6!;=+.!"6ꢀ!8ꢀ<!#7!="06ꢀP3)3ꢀ+)3'+30ꢀP.+&ꢀ
D?
DX
_
mꢀ_F ꢀ#!;ꢀ0# ꢀM_FFꢀ3c=.:';3"+6Nꢀ!8ꢀ,D'#."!7&3"!;ꢀ="03)ꢀ'3)!*.<ꢀ<!"0.+.!"@ꢀ &3ꢀ<!=)63ꢀ!8ꢀ+&3ꢀ
)3'<+.!"ꢀP'6ꢀ8!;;!P30ꢀ*$ꢀ9jDj.6ꢀ673<+)!6<!7$@ꢀ &3ꢀ+.#3ꢀ0373"03"+ꢀ9jDj.6ꢀ673<+)';ꢀ6<'"ꢀP'6ꢀ
3)8!)#30ꢀ."ꢀ7=)3ꢀ#3+&'"!;ꢀ#30.=#@ꢀ &3ꢀ(."3+.<6ꢀ!8ꢀ+&3ꢀ\Aꢁꢀ!a.0'+.!"ꢀP'6ꢀ03+3)#."30ꢀ*$ꢀ
!".+!)."Jꢀ+&3ꢀ."<)3'63ꢀ!8ꢀ+&3ꢀ7)!0=<+ꢀ'#."!ꢀ7&3"!a']."!"3@ꢀA;;ꢀ+&3ꢀ<!#7!="06ꢀ6&!P30ꢀ
'+=)'+.!"ꢀ(."3+.<6ꢀ'"0ꢀ'ꢀ+)3'+#3"+ꢀ*'630ꢀ!"ꢀ+&3ꢀT.<&'3;.6DT3"+3"ꢀ#!03;ꢀ633#30ꢀ+!ꢀ*3ꢀ
'77)!7).'+3@ꢀ &3ꢀ*."0."Jꢀ<!"6+'"+ꢀMC N,ꢀ#'a.#=#ꢀ:3;!<.+$ꢀMj#'aN,ꢀ'"0ꢀ)'+3ꢀ<!"6+'"+ꢀ8!)ꢀ
7
#
6
T
0
.66!<.'+.!"ꢀ!8ꢀ6=*6+)'+36ꢀM.@3@,ꢀ+=)"!:3)ꢀ"=#*3),ꢀ( NꢀP3)3ꢀ<';<=;'+30ꢀ8!)ꢀ';;ꢀ+&3ꢀ<!#7!="06ꢀ
<'+
=
6."Jꢀ+&3ꢀS."3P3':3)DO=)(ꢀJ)'7&ꢀ!8ꢀ_gjꢀ:6@ꢀ_gR/U,ꢀ=6."Jꢀ+&3ꢀ3c='+.!"ꢀ_gjꢀoꢀQC gj#'aYmQ_gR/UYꢀ
T
xꢀ_gj#'a
@
/
%#%,#'("ꢀ()ꢀ$!4*(3%"ꢀ6%*(F'4%ꢀ'"ꢀ#$%ꢀ,-#-.!#',ꢀ*%-,#'("Gꢀ !ꢀ03+3<+ꢀ+&3ꢀ8!)#'+.!"ꢀ!8ꢀ&$0)!J3"ꢀ
3)!a.03ꢀ0=)."Jꢀ+&3ꢀ<'+';$+.<ꢀ<$<;3,ꢀ)3'<+.!"ꢀ#.a+=)36ꢀP3)3ꢀ7)37')30ꢀ'6ꢀ."ꢀ(."3+.<ꢀ3a73).#3"+6@ꢀ
A8+3)ꢀ_ꢀ&!=)ꢀ!8ꢀ)3'<+.!",ꢀ'"ꢀ3c=';ꢀ:!;=#3ꢀ!8ꢀP'+3)ꢀP'6ꢀ'0030ꢀ'"0ꢀ\Aꢁꢀ8!)#30ꢀP'6ꢀ3a+)'<+30ꢀ
P.+&ꢀ0.<&;!)!#3+&'"3@ꢀ &3ꢀ7Wꢀ!8ꢀ'c=3!=6ꢀ;'$3)ꢀP'6ꢀ8.a30ꢀ'+ꢀ?ꢀP.+&ꢀW/\@ꢀ_ꢀ#Sꢀ!8ꢀ_FiꢀCGꢀ
7
?
[
6
!;=+.!"ꢀ'"0ꢀ+&)33ꢀ0)!76ꢀ!8ꢀXiꢀ'##!".=#ꢀ#!;$*0'+3ꢀ6!;=+.!"ꢀP3)3ꢀ'0030@ꢀG"ꢀ7)363"<3ꢀ!8ꢀ
!
x
&
$0)!J3"ꢀ73)!a.03ꢀ+&3ꢀ)3'<+.!",ꢀW\ꢀxꢀ?G ꢀxꢀ?W ꢀ"ꢀ?W\ꢀxꢀGꢀ!<<=)6,ꢀ'"0ꢀP.+&ꢀ'"ꢀ3a<366ꢀ!8ꢀ
? ? ? ?
D
Dꢀ
.!0.03ꢀ.!"6,ꢀ+&3ꢀ+)..!0.03ꢀ.!"ꢀ.6ꢀ8!)#30ꢀ'<<!)0."Jꢀ+!ꢀ+&3ꢀ)3'<+.!"ꢀꢀGM'c@NꢀxꢀGꢀoꢀG @ &3ꢀ)3'<+.!"ꢀ
?
X
)
'+3ꢀ.6ꢀ6;!Pꢀ*=+ꢀ."<)3'636ꢀP.+&ꢀ."<)3'6."Jꢀ<!"<3"+)'+.!"6ꢀ!8ꢀ'<.0,ꢀ'"0ꢀ+&3ꢀ'00.+.!"ꢀ!8ꢀ'"ꢀ
D
'
##!".=#ꢀ#!;$*0'+3ꢀ6!;=+.!"ꢀ)3"03)6ꢀ+&3ꢀ)3'<+.!"ꢀ."6+'"+'"3!=6;$@ꢀ &3ꢀ8!)#'+.!"ꢀ!8ꢀG ꢀ<!=;0ꢀ
X
Dꢀ
*
3ꢀ#!".+!)30ꢀ673<+)!7&!+!#3+).<';;$ꢀ0=3ꢀ+!ꢀ+&3ꢀ03:3;!7#3"+ꢀ!8ꢀ+&3ꢀ<&')'<+3).6+.<ꢀG *'"0ꢀMs#'aꢀoꢀ
X
D_
D_
XdXꢀ"#,ꢀtꢀoꢀ?e,FFFꢀSꢀ#!; ꢀ<# N@
X$(&6$-#-&%ꢀ.'W%ꢀ-,#'0'#!ꢀ()ꢀK9=XXꢀ'"ꢀZ[G\]ꢀ:0^0>ꢀ/719?HGꢀ &3ꢀ)3'<+.!"6ꢀP3)3ꢀ8!;;!P30ꢀ*$ꢀ
D
9
jDj.6ꢀ673<+)!6<!7$ꢀ*$ꢀ=6."Jꢀ0.6!0.=#ꢀM[D".+)!7&3"$;Nꢀ7&!67&'+3ꢀM[D2ꢁꢁNꢀ&3a'&$0)'+3ꢀ'6ꢀ
#!03;ꢀ6=*6+)'+3@ꢀ &3ꢀ<!=)63ꢀ!8ꢀ+&3ꢀ<'+';$+.<ꢀ)3'<+.!"ꢀP'6ꢀ#!".+!)30ꢀ*$ꢀ+&3ꢀ."<)3#3"+ꢀ!8ꢀ+&3ꢀ
ACS Paragon Plus Environment

Crystal Growth & Design
Page 8 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
'
*6!)7+.!"ꢀ*'"0ꢀ'+ꢀs#'aoꢀ[?Eꢀ"#ꢀ."ꢀ7)363"<3ꢀ!8ꢀC9Dꢀ0=3ꢀ+!ꢀ+&3ꢀ&$0)!;$]30ꢀ7)!0=<+ꢀ!8ꢀ[D2ꢁꢁꢀ.@3@ꢀ
D_
D_
[D".+)!7&3"!;'+3ꢀ.!"ꢀ."ꢀ'c=3!=6ꢀ5TbꢀMtꢀo_fdFFꢀT <# Nꢀ'+ꢀ?dꢀy%@ꢀG".+.';;$,ꢀ'ꢀ63).36ꢀ!8ꢀ6!;=+.!"6ꢀ
DXꢀ
D?ꢀ
DX
!
8ꢀ+&3ꢀ6=*6+)'+3,ꢀ[D2ꢁꢁ,ꢀ&':."Jꢀ0.883)3"+ꢀ<!"<3"+)'+.!"6ꢀM_m_F +!ꢀdm_F #!;ꢀ0# NꢀP'6ꢀ7)37')30ꢀ
8)!#ꢀ'ꢀ<!"<3"+)'+30ꢀ6+!<(ꢀ6!;=+.!"ꢀ!8ꢀ+&3ꢀ6=*6+)'+3ꢀ=6."Jꢀ5TbDW\ꢀ>E@diꢀM:g:Nꢀ'6ꢀ6!;:3"+@ꢀ &3"ꢀ
?
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
Xꢀ#Sꢀ!8ꢀ+&.6ꢀ6=*6+)'+3ꢀ6!;=+.!"ꢀP'6ꢀ7!=)30ꢀ."+!ꢀ'ꢀ_ꢀ<#ꢀc=')+]ꢀ<3;;ꢀ(37+ꢀ."ꢀ+&3ꢀ673<+)!7&!+!#3+3)ꢀ
DXꢀ
DX
+!ꢀ3c=.;.*)'+3ꢀ+&3ꢀ+3#73)'+=)3ꢀ'+ꢀ?dy%,ꢀF@FXꢀ#;ꢀdm_F #!;ꢀ0# ꢀ!8ꢀ<!#7!="06ꢀ."ꢀ5TbꢀP3)3ꢀ
c=.<(;$ꢀ'0030ꢀ'"0ꢀ#.a30ꢀ+&!)!=J&;$@ꢀ &3ꢀ8."';ꢀA :';=36ꢀ8!)ꢀ3'<&ꢀ63+ꢀP3)3ꢀ!*+'."30ꢀ'8+3)ꢀ!"3ꢀ
_
ꢀ
0
'$@ꢀ &3ꢀ03+3)#."'+.!"ꢀ!8ꢀ+&3ꢀ.".+.';ꢀ)'+36,ꢀ'6ꢀ8="<+.!"ꢀ!8ꢀ+&3ꢀ<!"<3"+)'+.!"ꢀ!8ꢀ[D2ꢁꢁ,ꢀ)3:3';6ꢀ
6'+=)'+.!"ꢀ(."3+.<6ꢀP.+&ꢀT.<&'3;.6DT3"+3"ꢀ;.(3ꢀ*3&':.!=)@ꢀ &3ꢀ(."3+.<ꢀ7')'#3+3)6ꢀM0 ,ꢀj ,ꢀ0 Nꢀ
<
'+
#'a
T
8!)ꢀ+&3ꢀ&$0)!;$6.6ꢀ!8ꢀ7&!67&'+3D36+3)ꢀ*!"0ꢀP3)3ꢀ03+3)#."30ꢀ=6."JꢀT.<&'3;.6DT3"+3"ꢀ'77)!'<&ꢀ!8ꢀ
"]$#3ꢀ(."3+.<6@ꢀ
3
J%&+.#&ꢀ-"4ꢀ/'&,+&&'("
!
"#$%&'&ꢀ()ꢀ.'3-"4ꢀ-"4ꢀ,(26(+"4&GꢀW3)3ꢀP3ꢀ6$"+&36.]30ꢀ'ꢀ+3+)'03"+'+3ꢀ2\ꢀ0!"!)ꢀ/<&.88ꢀ
? ?
*'63ꢀ;.J'"0ꢀWS,ꢀ7)37')30ꢀ%<ꢀ"%6=ꢀ:.'ꢀ<!"03"6'+.!"ꢀ!8ꢀ?D&$0)!a$*3"]';03&$03ꢀ'"0ꢀ?,?^ꢀ0.#3+&$;ꢀ
?
_
7
,Xꢀ7)!7'"3ꢀ0.'#."3@ꢀA"0ꢀ+&3"ꢀ.+ꢀP'6ꢀ)3'<+30ꢀP.+&ꢀ%=M%;\N@eW\ꢀ'"0ꢀ2.M%;\N@eW\ꢀ+!ꢀ
[ ? ? [ ? ?
)!0=<3ꢀ+&3ꢀ#3+';;!;.J'"0ꢀR%=SUꢀ'"0ꢀR2.SUꢀ)3673<+.:3;$@ꢀO$ꢀ=6."Jꢀ+&.6ꢀ+P!ꢀ#3+';;!;.J'"0ꢀP3ꢀ
7)37')30ꢀ+P!ꢀ&3+3)!#3+';;.<ꢀ<!#7!="0ꢀMCDDNꢀ!"ꢀ)3'<+.!"ꢀP.+&ꢀT"M%;\NVeW\ꢀ."ꢀ+&3ꢀ7)363"<3ꢀ
[
?
?
!
8ꢀ6!0.=#ꢀ0.<$'"'#.03ꢀ'6ꢀ'ꢀ67'<3),ꢀ';+&!=J&ꢀR%=SUgR2.SUIT"M%;\NI2'2M%2Nꢀ)'+.!ꢀP'6ꢀ
[ ? ?
R_I_I?UꢀM/<&3#3ꢀ_N@ꢀ &3ꢀꢁ`B5ꢀ!8ꢀ<!#7!="06ꢀCDDꢀ+!ꢀ+&3.)ꢀ)3673<+.:3ꢀ6.#=;'+30ꢀ7'++3)"6ꢀ')3ꢀJ.:3"ꢀ
"ꢀ+&3ꢀ6=77!)+."Jꢀ."8!)#'+.!"ꢀMb.J=)3ꢀ/_D/?NꢀP&.<&ꢀ."0.<'+3ꢀ+&3ꢀ7=).+$ꢀ!8ꢀ+&3ꢀ<!#7!="06@
.
5*!&#-.ꢀ&#*+,#+*%ꢀ4%&,*'6#'("Gꢀ/."J;3ꢀ<)$6+';ꢀ`D)'$ꢀ<)$6+';;!J)'7&$ꢀ6&!P6ꢀ+&'+ꢀ<!#7!="0ꢀCꢀ
<
)$6+';;.]36ꢀ."ꢀAzꢀ67'<3ꢀJ)!=7@ꢀ &3ꢀ6+)=<+=)3ꢀ!8ꢀCꢀ.6ꢀ)37)363"+30ꢀ."ꢀb.J=)3ꢀ_@ꢀ &3ꢀ'6$##3+).<ꢀ=".+ꢀ
!"+'."6ꢀ!"3ꢀ{#3+';;!;.J'"0|ꢀM%=SN,ꢀ!"3ꢀT"MGGNꢀ.!"ꢀ'"0ꢀ+P!ꢀ} D0.<$'"'#.0!;.J'"06@ꢀ%W%2ꢀ
<
_
,d
X
#
!;3<=;3ꢀ7)363"+6ꢀ'6ꢀ6!;:3"+ꢀ!8ꢀ<)$6+';;.]'+.!"@ꢀ &3ꢀ<!773)MGGNꢀ.6ꢀ8!=)ꢀ<!!)0."'+30ꢀP.+&ꢀ'ꢀ6c=')3ꢀ
7
;'"')ꢀJ3!#3+)$,ꢀ<!""3<+30ꢀ*$ꢀ+P!ꢀ!a$J3"ꢀ'"0ꢀ+P!ꢀ".+)!J3"ꢀ'+!#6ꢀ!8ꢀ/<&.88ꢀ*'63ꢀ;.J'"0@ꢀ &.6ꢀ
8!=)ꢀ0!"!)ꢀ'+!#6ꢀ')!="0ꢀ+&3ꢀ%=M_Nꢀ<3"+3)ꢀ."ꢀ+&3ꢀ3c='+!).';ꢀ7;'"3ꢀ6&!P6ꢀ)!!+D#3'"D6c=')3ꢀ
M)@#@6@Nꢀ03:.'+.!"6ꢀ!8ꢀF@FEEwꢀ'"0ꢀ%=M_Nꢀ'+!#ꢀ03:.'+30ꢀ'+ꢀF@F_fM_Nwꢀ8)!#ꢀ+&3ꢀ#3'"ꢀ7;'"3@ꢀ &3ꢀ
*
!"0ꢀ;3"J+&ꢀ'"0ꢀ*!"0ꢀ'"J;3ꢀ:';=36ꢀ')3ꢀJ.:3"ꢀ."ꢀ '*;3ꢀ/_@
ACS Paragon Plus Environment

Page 9 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
ACS Paragon Plus Environment

Crystal Growth & Design
Page 10 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
ACS Paragon Plus Environment

Page 11 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
ACS Paragon Plus Environment

Crystal Growth & Design
Page 12 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
ACS Paragon Plus Environment

Page 13 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
/
$6+3#
).<;.".<ꢀꢀ
ꢁzꢀM2!@ꢀꢀ?N
__@_X>EM_[N
__@X[d[M_[N
__@EFEfM_dN
_FE@X?EMXN
_F[@X[EMXN
_F_@>EXMXN
_XFX@EMXN
?
).<;.".<
ꢁzꢀM2!@ꢀꢀ?N
>@>fFM?N
__@?E>MXN
_f@d[eM[N
f>@eefMdN
f[@eEeMdN
fd@>fFMdN
?FEX@dMfN
_
/7'<3ꢀJ)!=7
'ꢀMwN
ꢀMwN
ꢀMwN
*
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
<
vꢀMyN
ÄꢀMyN
ÅꢀMyN
jꢀMwXN
k
5<';<0
ꢀMJ@<#DXN
ꢀM##D_N
_@d?f
_@d?>
}
_@X[_
_@X?X
;
MFFFN
e_?
>f?
Çꢀ)'"J3ꢀMyN
!;;3<+30ꢀ)38;3<+.!"6
?@?ꢀDꢀ?d@f
XXEFf
?@?D?d@_
E?>_
%
G"037@ꢀB38;3<+.!"6
B."+
[>>_
E?>_
F@_fd
F@FFF
\
*6@ꢀ)38;3<+.!"6ꢀRGꢀÉ?ÑMGNU
?dXX
[e_f
ꢁ')'#3+3)6
X[Eꢀꢀ
d[e
'
BꢀRGꢀÉ?ÑMGNU
F@FeEX
F@FeFf
F@_E_e
_@Fd
G
'
PBꢀRGꢀÉ?ÑMGNU
F@_deX
?
p\bꢀ!"ꢀb?
_@F[
B36.0=';6ꢀM3ꢀwDXN
DF@dd,ꢀF@X[
DF@EX,ꢀF@ef
R'U>_ꢀoꢀ !!;!!Ö!;<!!ꢀgꢀ !;!!,ꢀ?> ꢀoꢀR ?ꢀM;!ꢀÖꢀ;<ꢀNꢀgꢀ ?ꢀM;!NꢀU
?
?
?
? ? Ü
?
1
`98Jꢀ-"4ꢀab9b'&ꢀ&6%,#*-ꢀ()ꢀ#$%ꢀ,(26(+"4&Gꢀb 9GBꢀ673<+)'ꢀ!8ꢀ<!#7!="06ꢀCDDꢀMb.J=)3ꢀ/XD/[Nꢀ
D_ꢀ
.
;;=6+)'+3ꢀ'ꢀ6+)!"Jꢀ73'(6ꢀ'+ꢀ')!="0ꢀ_e_dꢀ<# 0=3ꢀ+!ꢀ+&3ꢀ7)363"<3ꢀ!8ꢀD%o2ꢀ6+)3+<&."Jꢀ8)3c=3"<$ꢀ
D_
'"0ꢀ+&3ꢀ*'"06ꢀ6.J"'+=)3ꢀ!8ꢀ6(3;3+!"ꢀ:.*)'+.!"6ꢀ')3ꢀ7)363"+ꢀ."ꢀ+&3ꢀ)3J.!"ꢀ!8ꢀ_ddFD_deFꢀ<# ꢀ'"0ꢀ
D_ꢀ
D
'
"!+&3)ꢀ6+)!"Jꢀ*'"06ꢀ"3')ꢀ?_dfꢀ<# '++).*=+30ꢀ8!)ꢀ+&3ꢀ6+)3+<&."Jꢀ:.*)'+.!"6ꢀ!8ꢀM%2N2@
?
/
!;.0ꢀ6+'+3ꢀ9jꢀ673<+)'ꢀ!8ꢀ<!#7!="06ꢀCꢀ'"0ꢀDꢀMb.J=)3ꢀ/dNꢀ6&!Pꢀ+&3ꢀ'*6!)7+.!"ꢀ*'"06ꢀ"3')ꢀXdFD
[Xdꢀ'"0ꢀ?EFDX_Fꢀ"#ꢀ0=3ꢀ+!ꢀ<&')J3D+)'"683)ꢀ8)!#ꢀ7áD0á1ꢀ'"0ꢀáDá1ꢀ+)'"6.+.!"6ꢀ.":!;:."Jꢀ+&3ꢀ
7
&3"!;'+3ꢀ=".+6ꢀ!8ꢀ+&3ꢀ<!#7!="06@ꢀ9jDj.6ꢀ6+=0$ꢀM;.c=.0ꢀ6+'+3Nꢀ!8ꢀCꢀ'"0ꢀDꢀP3)3ꢀ73)8!)#30ꢀ."ꢀ
ACS Paragon Plus Environment

Crystal Growth & Design
Page 14 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
#
3+&'"!;ꢀ'"0ꢀ5Tbꢀ6!;:3"+ꢀ)3673<+.:3;$,ꢀ'6ꢀCꢀ.6ꢀ&.J&;$ꢀ6!;=*;3ꢀ."ꢀ#3+&'"!;ꢀ6!;:3"+ꢀ*=+ꢀDꢀ.6ꢀ
7')+.';;$ꢀ6!;=*;3ꢀ."ꢀ5Tbꢀ6!;:3"+ꢀ0=3ꢀ+!ꢀ.+6ꢀ&3a'"=<;3')ꢀ<!#7'<+ꢀ6+)=<+=)3@ꢀO!+&ꢀ+&3ꢀ<!#7!="0ꢀ
&!P."Jꢀ'*6!)7+.!"ꢀ*'"06ꢀMb.J=)3ꢀ/eNꢀ"3')ꢀs#'aꢀlꢀXdFD[_Fꢀ"#ꢀ0=3ꢀ+!ꢀ<&')J3D+)'"683)ꢀ+)'"6.+.!"6ꢀ
)!#ꢀ7áꢀ!)*.+';ꢀ!8ꢀ+&3ꢀ7&3"!;'+3ꢀ+!ꢀ+&3ꢀ0á1ꢀ!)*.+';ꢀ!8ꢀ#3+';,ꢀ'"0ꢀ&.J&3)ꢀ3"3)J$ꢀ*'"06ꢀ"3')ꢀ?EFD
6
8
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
X_Fꢀ"#ꢀ0=3ꢀ+!ꢀáDá1ꢀ+)'"6.+.!"6ꢀ.":!;:."Jꢀ+&3ꢀ7&3"!;'+3ꢀ=".+6ꢀ!8ꢀ+&3ꢀ<!#7!="06@ꢀG"ꢀ<'63ꢀ!8ꢀC<ꢀ
'"!+&3)ꢀ*'"0ꢀ'+ꢀeFfꢀ"#ꢀMb.J=)3ꢀ/eNꢀ<!))367!"06ꢀ+!ꢀ+&3ꢀ0D0ꢀ*'"0ꢀ!8ꢀT"MGGGNꢀ*=+ꢀ6!;.0ꢀ6+'+3ꢀ9jꢀ
673<+)'ꢀ0!ꢀ"!+ꢀ6&!Pꢀ'"$ꢀ*'"0ꢀ"3')ꢀeFfꢀ"#ꢀMb.J=)3ꢀ/dN@ꢀ &'+ꢀ.6ꢀP&$,ꢀ!a.0'+.!"ꢀ6+'+3ꢀ!8ꢀ
GG
GGG
#
'"J'"363ꢀ<3"+)3ꢀ!8ꢀ<!#7!="0ꢀCꢀ<&'"J36ꢀMT" DT" Nꢀ8)!#ꢀ6!;.0ꢀ+!ꢀ;.c=.0ꢀ6+'+3@ꢀO=+ꢀDꢀ0!36ꢀ"!+ꢀ
3
a&.*.+ꢀ6=<&ꢀ*'"0ꢀ."ꢀ*!+&ꢀ6!;.0ꢀ'"0ꢀ;.c=.0ꢀ6+'+3ꢀM."63+ꢀ7.<+=)3ꢀ!8ꢀb.J=)3ꢀ/dD/eNꢀP&.<&ꢀ6=JJ36+6ꢀ
+&'+ꢀ*!+&ꢀ."ꢀ6!;.0ꢀ'"0ꢀ6!;=+.!"ꢀ6+'+3ꢀ#'"J'"363ꢀ<3"+3)ꢀ!8ꢀDꢀ3a.6+6ꢀ'6ꢀT"MGGN@ꢀ
E.%,#*(&6*-!ꢀ8("'Y-#'("ꢀ2-&&ꢀ&6%,#*-.ꢀ&#+4!Gꢀ &3ꢀ3;3<+)!ꢀ67)'$ꢀ.!".]'+.!"ꢀ#'66ꢀMH/GDT/ꢀ
7
!6.+.:3Nꢀ673<+)=#ꢀ!8ꢀ<!#7!="0ꢀCꢀP'6ꢀ)3<!)030ꢀ."ꢀ'<3+!".+).;3ꢀ6!;=+.!"ꢀMb.J=)3ꢀ/ENꢀ+!ꢀ'<<366ꢀ
+&3.)ꢀ<!#7!6.+.!"ꢀ."ꢀ6!;=+.!"ꢀ7&'63@ꢀb!)ꢀCꢀ+&3ꢀ*'63ꢀ73'(ꢀ'+ꢀ/@AꢀoꢀEed@_e_Xꢀ'#=ꢀM<';<0@ꢀ/@Aꢀoꢀ
x
Eed@_FX[ꢀ'#=Nꢀ.6ꢀ<!"6.6+3"+ꢀP.+&ꢀ#!;3<=;')ꢀ8!)#=;'ꢀR% W %=T"2 \xC Ux%W%2,ꢀ'"0ꢀ
?
f
?>
__
X
X
'
"!+&3)ꢀ73'(ꢀ'+ꢀ/@AꢀoꢀE[X@_E?>ꢀ'#=ꢀM<';<0@ꢀ/@AꢀoꢀE[X@F>[Eꢀ'#=Nꢀ.6ꢀ<!"6.6+3"+ꢀP.+&ꢀ#!;3<=;')ꢀ
x
8!)#=;'ꢀR% W %=T"2 \xC UxW\ꢀ*=+ꢀP3ꢀ8'.;30ꢀ+!ꢀ("!Pꢀ+&3ꢀ6!;=+.!"ꢀ6+'+3ꢀ6+)=<+=)3ꢀ!8ꢀDꢀ
?
f
XF
__
X
?
*
3<'=63ꢀ.+ꢀP'6ꢀ"!+ꢀ6!;=*;3ꢀ."ꢀ'"$ꢀ6!;:3"+ꢀP&.<&ꢀP'6ꢀJ3"3)';;$ꢀ=630ꢀ8!)ꢀ#'66ꢀ'"';$6.6@
EXJꢀ&#+4!GꢀG"ꢀ!)03)ꢀ+!ꢀ:3).8$ꢀ+&3ꢀ!a.0'+.!"ꢀ6+'+3ꢀ!8ꢀ+&3ꢀ<!#7!="06ꢀCꢀ'"0ꢀDꢀ."ꢀ+&3ꢀ6!;=+.!"ꢀ7&'63,ꢀ
HꢁBꢀ6+=0$ꢀP'6ꢀ73)8!)#30ꢀ."ꢀT3\Wꢀ'"0ꢀ5Tbꢀ#30.=#ꢀ)3673<+.:3;$@ꢀb)!#ꢀ+&3ꢀHꢁBꢀ6+=0$ꢀ
Mb.J=)3ꢀ/fNꢀ.+ꢀ.6ꢀ)3:3';30ꢀ+&'+ꢀCꢀ6&!P6ꢀ8!=)ꢀHꢁBꢀ6.J"';ꢀP&.<&ꢀ.6ꢀ)367!"6.*;3ꢀ8!)ꢀ+&3ꢀ%=MGGN@dX,d[
3)38!)3ꢀ."ꢀ6!;=+.!"ꢀ6+'+3ꢀ!a.0'+.!"ꢀ6+'+3ꢀ!8ꢀ#'"J'"363ꢀ<3"+)3ꢀ!8ꢀCꢀ3a.6+6ꢀ'6ꢀxXꢀMT"MGGGNꢀ.6ꢀHꢁBꢀ
.;3"+N@ꢀ\"ꢀ+&3ꢀ'"!+&3)ꢀ&'"0,ꢀ6.aꢀHꢁBꢀ673<+)';ꢀ;."3ꢀ!8ꢀDꢀ<!))367!"06ꢀ+!ꢀ+&3ꢀT"MGGNꢀ7)363"+ꢀ."ꢀ+&3ꢀ
6!;=+.!"ꢀ7&'63@ꢀHꢁBꢀ6+=0$ꢀ&3;76ꢀ+!ꢀ7)30.<+ꢀ+&3ꢀ<&'"J3ꢀ!8ꢀ+&3ꢀ!a.0'+.!"ꢀ6+'+3ꢀ!8ꢀ#3+';ꢀ<3"+3)ꢀ8)!#ꢀ
!;.0ꢀ+!ꢀ6!;=+.!"ꢀ6+'+3@ꢀG"ꢀ<'63ꢀ!8ꢀC,ꢀ3a&.*.+6ꢀ8!=)ꢀHꢁBꢀ6.J"';ꢀP&.<&ꢀ.#7;.36ꢀ+&'+ꢀ%=MGGNDT"MGGNꢀ
ꢀ
&
6
6
<
'
&'"J36ꢀ+!ꢀ%=MGGNDT"MGGGNꢀ."ꢀ6!;=+.!"ꢀ6+'+3ꢀ'"0ꢀHꢁBꢀ673<+)=#ꢀ!8ꢀꢀDꢀ."0.<'+36ꢀ+&'+ꢀ*!+&ꢀ."ꢀ6!;=+.!"ꢀ
"0ꢀ6!;.0ꢀ6+'+3ꢀ2.MGGNDT"MGGNꢀ)3+'."ꢀ.+6ꢀJ3!#3+)$ꢀM2.MGGNꢀ.6ꢀHꢁBꢀ6.;3"+ꢀ'"0ꢀT"MGGNꢀJ.:36ꢀ6.aꢀ;."3ꢀ
673<+)'N@ꢀu3ꢀ';6!ꢀ73)8!)#30ꢀ+&3ꢀ<!"0=<+.:.+$ꢀ6+=0$ꢀ!8ꢀCDDꢀ."ꢀT3\Wꢀ'"0ꢀ5Tbꢀ#30.=#,ꢀ
D_
?
D_
)
3673<+.:3;$@ꢀ &3ꢀ#!;')ꢀ<!"0=<+'"<3ꢀ:';=36ꢀ'+ꢀ?>fꢀCꢀ8!)ꢀCꢀ'"0ꢀDꢀ')3ꢀX?,ꢀ_deꢀà ꢀ<#ꢀT ,ꢀ
3673<+.:3;$@ꢀ &3ꢀ!*+'."30ꢀ:';=36ꢀ6=JJ36+ꢀ+&'+ꢀCꢀ*3&':36ꢀ'6ꢀ"!"ꢀ3;3<+)!;$+3ꢀ'"0ꢀDꢀ'<+6ꢀ'6ꢀ?I_ꢀ
)
3;3<+)!;$+3@ꢀA"0ꢀ+&.6ꢀ.6ꢀ+&3ꢀ6.J"ꢀ+!ꢀ)3+'."ꢀ+&3ꢀ&3a'"=<;3')ꢀJ3!#3+)$ꢀ!8ꢀDꢀ."ꢀ6!;=+.!"ꢀ6+'+3@ꢀ
ACS Paragon Plus Environment

Page 15 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
7
-3"%#',ꢀ&#+4!GꢀT'J"3+.<ꢀ#3'6=)3#3"+6ꢀP3)3ꢀ<')).30ꢀ!=+ꢀ!"ꢀ<)$6+';;."3ꢀ6'#7;3ꢀ!8ꢀ<!#7!="06ꢀ
Cꢀ'"0ꢀDꢀ'+ꢀEdFꢀ\3@ꢀ &3ꢀ+3#73)'+=)3ꢀ0373"03"<3ꢀ0<ꢀ#'J"3+.<ꢀ6=6<37+.*.;.+.36ꢀ')3ꢀ6&!P"ꢀ."ꢀ+&3ꢀ
!)#ꢀ!8ꢀâT ꢀMâ ꢀoꢀ#!;')ꢀ#'J"3+.<ꢀ6=6<37+.*.;.+$N@
8
T
X
D_
A+ꢀXFFꢀC,ꢀâT ꢀ:';=3ꢀ8!)ꢀCꢀ.6ꢀ[@deꢀ<##!; CꢀP&.<&ꢀ.6ꢀ<;!63ꢀ+!ꢀ+&3ꢀ+&3!)3+.<';ꢀ:';=3ꢀ!8ꢀ[@Edꢀ
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
X
D_
?xꢀ
?x
<
##!; Cꢀ8!)ꢀ="<!=7;30ꢀ!"3ꢀ%= M/ꢀoꢀÜN'"0ꢀ!"3ꢀT" ꢀ<3"+)3ꢀM/ꢀoꢀdg?N,ꢀ&':."JꢀJꢀoꢀ?@F@ꢀu.+&ꢀ
X
D_
03<)3'6."Jꢀ+&3ꢀ+3#73)'+=)3,ꢀâT ꢀ:';=3ꢀ6;!P;$ꢀ03<)3'636ꢀ=7+!ꢀX@e_ꢀ<##!; Cꢀ'+ꢀ?FꢀC@ꢀO3;!Pꢀ
X
D_
+
&'+,ꢀâT ꢀ:';=3ꢀ'*)=7+;$ꢀ."<)3'636ꢀ'"0ꢀ)3'<&30ꢀ+&3ꢀ:3)$ꢀ&.J&ꢀ:';=3ꢀE@dꢀ<##!; Cꢀ'+ꢀf@fꢀC@ꢀA8+3)ꢀ
&'+ꢀâT ꢀ:';=3ꢀ'J'."ꢀ6&')7;$ꢀ8';;ꢀ0=3ꢀ+!ꢀ6'+=)'+.!"ꢀ3883<+ꢀ'"0ꢀ)3'<&30ꢀ+!ꢀ+&3ꢀ:';=3ꢀ!8ꢀd@e?ꢀ
+
X
D_
<
##!; Cꢀ'+ꢀ[ꢀCꢀMb.J=)3ꢀd'N@ꢀ &.6ꢀ<&')'<+3).6+.<ꢀ!8ꢀâ ꢀ:6ꢀ ꢀ7;!+ꢀ.6ꢀ+&3ꢀ83'+=)3ꢀ!8ꢀ83)).#'J"3+.<ꢀ
T
<!=7;."J@ꢀG"ꢀ!)03)ꢀ+!ꢀ3"6=)3ꢀ+&3ꢀ83)).#'J"3+.<ꢀ."+3)'<+.!"6,ꢀ+3#73)'+=)3ꢀ0373"03"+ꢀ8.3;0D<!!;30ꢀ
Mb%Nꢀ#'J"3+.]'+.!"ꢀ6+=0$ꢀP'6ꢀ73)8!)#30ꢀ'+ꢀ_FFꢀ\3ꢀ'"0ꢀ)3:3';6ꢀ67!"+'"3!=6ꢀ#'J"3+.]'+.!"ꢀ'+ꢀlꢀ
_
dꢀCꢀMb.J=)3ꢀd*N@ꢀ !ꢀ3a'#."3ꢀ+&3ꢀ#'J"3+.<ꢀ."+3)'<+.!"6,ꢀ_gâ :6@ꢀ ꢀP'6ꢀ7;!++30ꢀ."ꢀ+&3ꢀ
Tꢀ
+3#73)'+=)3ꢀ)'"J3ꢀ!8ꢀdFDXFFꢀCꢀ'"0ꢀ8.++30ꢀ=6."Jꢀ+&3ꢀ%=).3Du3.66ꢀ3c='+.!",ꢀ_gâ oꢀM DÇNg%ꢀMb.J=)3ꢀ
T
X
D_
/>N@ꢀb)!#ꢀ+&3ꢀ8.++."J,ꢀ%ꢀoꢀ[@E?ꢀ<##!; Cꢀ'"0ꢀÇꢀoꢀD_[@dfꢀCꢀP3)3ꢀ!*+'."30@ꢀj';=3ꢀ!8ꢀ%ꢀ.6ꢀ
?
x
?x
<
!"6.6+3"+ꢀP.+&ꢀ+&3ꢀ!"3ꢀ"!"D."+3)'<+."Jꢀ%= ꢀ'"0ꢀ!"3ꢀ"!"D."+3)'<+."JꢀT" ꢀ<3"+)3,ꢀP.+&ꢀJꢀoꢀ?@F@ꢀ
3J'+.:3ꢀ'"0ꢀ#!03)'+3ꢀ:';=3ꢀ!8ꢀÇꢀ."0.<'+36ꢀ#!03)'+3ꢀ'"+.83))!#'J"3+.<ꢀ."+3)'<+.!"6ꢀ0!#."'+."Jꢀ
2
'+ꢀ&.J&3)ꢀ+3#73)'+=)3ꢀ)'"J3@
!
WꢀoꢀDꢀB M%=T"xꢀ%= T" NꢀÖꢀB MT"T" NꢀÖꢀJ} W
%"ꢀꢀꢀꢀääääää@M_NꢀP&3)3ꢀB ꢀ.6ꢀ+&3ꢀ
(
_
_
_
_
&
_
_
O
(
"
# $
."+3)'<+.!"ꢀ*3+P33"ꢀ%=MGGNDT"MGGNꢀ<3"+)36,ꢀB ꢀ.6ꢀ+&3ꢀ."+3)'<+.!"ꢀ*3+P33"ꢀT"MGGNDT"MGGNꢀ<3"+)36Lꢀ/
&
.ꢀ
oꢀ."0.:.0=';ꢀ67."@
dd
T!)3!:3),ꢀâT ꢀ:6ꢀ ꢀ7;!+ꢀ."ꢀ+&3ꢀ+3#73)'+=)3ꢀ)'"J3ꢀ!8ꢀdFDXFFꢀCꢀP'6ꢀ8.++30 ꢀ=6."Jꢀ+&3ꢀ6=.+'*;3ꢀ
D_
#
!03;ꢀMb.J=)3ꢀ/_FNꢀ'"0ꢀW'#.;+!".'"ꢀM_Nꢀ'"0ꢀ*36+ꢀ8.++."Jꢀ'88!)030ꢀB ꢀoꢀxꢀ?@>[ꢀ<# ,ꢀB ꢀoꢀDꢀ>@__ꢀ
(
&
D_ꢀ
de
<# '"0ꢀJꢀoꢀ?@F@ꢀ96=';;$ꢀ.8ꢀTD\DTꢀMTꢀoꢀ#3+';Nꢀ*!"0ꢀ'"J;3ꢀ.6ꢀ."ꢀ+&3ꢀ)'"J3ꢀ!8ꢀl>XD>fy, ꢀ
!#7!="0ꢀ6&!P6ꢀ83))!#'J"3+.<ꢀ."+3)'<+.!"6ꢀ'"0ꢀ*3;!Pꢀ!)ꢀ'*!:3ꢀ+&'+ꢀ)'"J3,ꢀ'"+.83))!#'J"3+.<ꢀ
"+3)'<+.!"ꢀ.6ꢀ3a73<+30@ꢀW3)3ꢀ%=D\DT"ꢀ*!"0ꢀ'"J;36ꢀ')3ꢀ>E@XM?Nyꢀ'"0ꢀ>d@EM?Ny@ꢀA6ꢀ*!+&ꢀ+&3ꢀ*!"0ꢀ
'"J;36ꢀ8';;ꢀ."ꢀ+&3ꢀ)'"J3,ꢀ83))!#'J"3+.<ꢀ."+3)'<+.!"ꢀ.6ꢀ3a73<+30ꢀ8!)ꢀB ꢀ."+3)'<+.!"@ꢀG"0330,ꢀ8)!#ꢀ+&3ꢀ
<
.
(
8.++."JꢀP3ꢀ!*+'."30ꢀ7!6.+.:3ꢀB :';=3ꢀ."0.<'+."Jꢀ83))!#'J"3+.<ꢀ."+3)'<+.!"6@ꢀ23J'+.:3ꢀB ꢀ:';=3ꢀ
(
ꢀ
&
6=JJ36+6ꢀ'"+.83))!#'J"3+.<ꢀ."+3)'<+.!"6ꢀ+&)!=J&ꢀT"D2%2D2%2DT"ꢀ7'+&P'$@ꢀ\"ꢀ+&3ꢀ*'6.6ꢀ!8ꢀ
*
!"0ꢀ0.6+'"<3,ꢀB ꢀ6&!=;0ꢀ&':3ꢀ&.J&3)ꢀ:';=3ꢀ+&'"ꢀB ꢀ."+3)'<+.!"6@ꢀW!P3:3),ꢀ&3)3ꢀ%=MGGNꢀ&'6ꢀ6c=')3ꢀ
(
&
?
?
7;'"')ꢀJ3!#3+)$ꢀP&3)3ꢀ0aD$ꢀ.6ꢀ#'J"3+.<ꢀ!)*.+';ꢀ'"0ꢀT"MGGNꢀ&'6ꢀ!<+'&30)';ꢀJ3!#3+)$ꢀP&3)3ꢀ
?
?
'
J'."ꢀ0aD$ꢀ.6ꢀ#'J"3+.<ꢀ!)*.+';@ꢀW3"<3,ꢀ83))!#'J"3+.<ꢀ."+3)'<+.!"ꢀ<!=;0ꢀ&':3ꢀ*33"ꢀ6+)!"Jꢀ.8ꢀ+&3$ꢀ
ACS Paragon Plus Environment

Crystal Growth & Design
Page 16 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
*
3;!"Jꢀ+!ꢀ6'#3ꢀ7;'"3@ꢀO=+ꢀ'6ꢀ%=MGGNꢀ'"0ꢀT"MGGNꢀ<3"+3)6ꢀ3a&.*.+ꢀ."ꢀ0.883)3"+ꢀ7;'"3ꢀM'"J;3ꢀ*3+P33"ꢀ
+P!ꢀ7;'"3ꢀoꢀ[e@>eyN,ꢀ83))!#'J"3+.<ꢀ."+3)'<+.!"ꢀ.6ꢀc=.+3ꢀP3'(ꢀ."ꢀ"'+=)3ꢀMb.J=)3ꢀ/__'N@dEDe_ꢀO36.036ꢀ
&'+,ꢀ*!+&ꢀ+&3ꢀT"MGGNꢀ<3"+)36ꢀ')3ꢀ."ꢀ6'#3ꢀ7;'"3ꢀMb.J=)3ꢀ/__*N@ꢀ &3)38!)3,ꢀB ꢀ."+3)'<+.!"ꢀ.6ꢀ
+
&
)3;'+.:3;$ꢀ&.J&3)@
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
&3)38!)3,ꢀ7)!*'*;3ꢀ67."ꢀ!).3"+'+.!"ꢀ8!)ꢀ83)).#'J"3+.<ꢀ!)03)."Jꢀ.6ꢀ6&!P"ꢀ."ꢀb.J=)3ꢀe@ꢀA;+3)"'+3ꢀ
3))!#'J"3+.<ꢀ'"0ꢀ'"+.83))!#'J"3+.<ꢀ."+3)'<+.!"6ꢀ!:3)';;ꢀ;3'0ꢀ+!ꢀ83)).#'J"3+.<ꢀ<&'."@
8
M'NꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀM*N
1'3+*%ꢀ\GꢀM'Nꢀ 3#73)'+=)3ꢀ0373"03"+ꢀ#!;')ꢀ#'J"3+.<ꢀ6=6<37+.*.;.+$ꢀ!8ꢀ<!#7!="0ꢀCꢀ'+ꢀEdFꢀ\3ꢀ
B30ꢀ;."3ꢀ."0.<'+36ꢀ8.++."Jꢀ!8ꢀ+&3ꢀ7;!+@ꢀM*Nꢀb.3;0D<!!;30ꢀ#'J"3+.]'+.!"ꢀ<=):3ꢀ!8ꢀCꢀ="03)ꢀ'"ꢀ'77;.30ꢀ
#
'J"3+.<ꢀ8.3;0ꢀ!8ꢀWꢀoꢀ_FF\3ꢀ6&!P."Jꢀ83))!#'J"3+.<ꢀ!)03)ꢀ'+ꢀlꢀ_dꢀC@
1
'3+*%ꢀ LGꢀ ꢁ)!*'*;3ꢀ 67."ꢀ !).3"+'+.!"ꢀ !8ꢀ <!#7!="0ꢀ C@ꢀ Ab%Iꢀ '"+.83))!#'J"3+.<ꢀ '"0ꢀ b%Iꢀ
83))!#'J"3+.<@
!
ꢀ3;=<.0'+3ꢀ+&3ꢀ!).J."ꢀ!8ꢀ83)).#'J"3+.<ꢀ."+3)'<+.!",ꢀ.+ꢀ.6ꢀ.#7!)+'"+ꢀ+!ꢀ("!Pꢀ+&3ꢀ7'+&P'$ꢀ!8ꢀ
#
'J"3+.<ꢀ ."+3)'<+.!"6@ꢀ u&3+&3)ꢀ +&3ꢀ 83))!#'J"3+.<ꢀ ."+3)'<+.!"ꢀ .6ꢀ +&)!=J&ꢀ %=D\DT"ꢀ '"0ꢀ
ACS Paragon Plus Environment

Page 17 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
'
"+.83))!#'J"3+.<ꢀ."+3)'<+.!"6ꢀ+&)!=J&ꢀT"DM2%2NDT",ꢀ%=MGGNꢀ.6ꢀ)37;'<30ꢀ*$ꢀ2.MGGNꢀ*3<'=63ꢀ
?
2.MGGNꢀ.6ꢀ6c=')3ꢀ7;'"')ꢀ'"0ꢀ.+ꢀ.6ꢀ0.'#'J"3+.<ꢀ."ꢀ"'+=)3@ꢀ &3)38!)3,ꢀ#'J"3+.<ꢀ3a<&'"J3ꢀ."+3)'<+.!"6ꢀ
X
D_
<
'"ꢀ!";$ꢀ!).J."'+3ꢀ+&)!=J&ꢀT"DM2%2NDT"ꢀ7'+&P'$@ꢀA+ꢀXFFꢀC,ꢀâT ꢀ:';=3ꢀ.6ꢀf@fEꢀ<##!; Cꢀ
?
X
D_
GG
P&.<&ꢀ.6ꢀ<;!63ꢀ+!ꢀ+&3ꢀ<';<=;'+30ꢀ:';=3ꢀ!8ꢀf@Edꢀ<##!; Cꢀ8!)ꢀ+P!ꢀ"!"D."+3)'<+."JꢀT" ꢀ<3"+)36ꢀM/ꢀ
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
oꢀdg?ꢀ,ꢀJꢀoꢀ?@FNꢀMb.J=)3ꢀEN@ꢀO3;!PꢀXFFꢀC,ꢀâT ꢀ:';=3ꢀJ)'0=';;$ꢀ03<)3'636ꢀP.+&ꢀ+3#73)'+=)3ꢀ
X
D_
7)!*'*;$ꢀ0=3ꢀ+!ꢀ'"+.83))!#'J"3+.<ꢀ."+3)'<+.!"6@ꢀS!P36+ꢀ:';=3ꢀ!8ꢀ_@E_ꢀ<##!; CꢀP'6ꢀ!*+'."30ꢀ'+ꢀ
?
ꢀC@ꢀ !ꢀ.":36+.J'+3ꢀ+&3ꢀ#'J"3+.<ꢀ."+3)'<+.!"6,ꢀâT ꢀ:6@ꢀ ꢀ7;!+ꢀP'6ꢀ8.++30ꢀ=6."Jꢀ+&3ꢀ0."=<;3')ꢀ#!03;ꢀ
&
"# $
Mb.J=)3ꢀ/_?Nꢀ'"0ꢀ+&3ꢀW'#.;+!".'"ꢀM?N@ꢀWꢀoꢀDꢀB MT"T" NꢀÖꢀJ} W
%"ꢀꢀꢀꢀääääM?NꢀP&3)3ꢀãꢀ
(
X
X
O
.
6ꢀ+&3ꢀ."+3)'<+.!"ꢀ*3+P33"ꢀT"MGGNDT"MGGNꢀ<3"+)36ꢀ'"0ꢀ/ꢀoꢀ."0.:.0=';ꢀ67."@
.
1
'3+*%ꢀ[Gꢀ 3#73)'+=)3ꢀ0373"03"+ꢀ#!;')ꢀ#'J"3+.<ꢀ6=6<37+.*.;.+$ꢀ!8ꢀ<!#7!="0ꢀD@ꢀ/!;.0ꢀ;."3ꢀ
)37)363"+6ꢀ8.++."Jꢀ!8ꢀ+&3ꢀ7;!+@
D_
b)!#ꢀ+&3ꢀ8.++."J,ꢀBꢀoꢀDꢀdE@[ꢀ<# ꢀ'"0ꢀJꢀoꢀ?@F_ꢀP3)3ꢀ!*+'."30@ꢀBꢀ:';=3ꢀ."0.<'+36ꢀ#!03)'+3ꢀ
"+.83))!#'J"3+.<ꢀ."+3)'<+.!"6ꢀ."ꢀ+&3ꢀ6$6+3#@ꢀG"ꢀ<!#7!="0ꢀCꢀ';6!ꢀ'"+.83))!#'J"3+.<ꢀ."+3)'<+.!"ꢀ
&)!=J&ꢀT"DM2%2NDT"ꢀP3)3ꢀ8!="0@ꢀ &3)38!)3,ꢀ.+ꢀ<'"ꢀ*3ꢀ6'.0ꢀ+&'+ꢀ83))!#'J"3+.<ꢀ."+3)'<+.!"6ꢀ!8ꢀ
'
+
?
<
!#7!="0ꢀCꢀ!).J."'+36ꢀ+&)!=J&ꢀ%=D\DT"ꢀ7'+&P'$@ꢀ
X$%"(F-Y'"("%ꢀ&!"#$-&%ꢀ&#+4'%&ꢀ-"4ꢀW'"%#',&Gꢀ96."Jꢀ+&363ꢀ+P!ꢀ&3+3)!#3+';;.<ꢀ<!#7!="0ꢀP3ꢀ
':3ꢀ6+=0.30ꢀ7&3"!a']."!"3ꢀ6$"+&'63ꢀ;.(3ꢀ'<+.:.+$@ꢀG+ꢀ.6ꢀ'"ꢀ!a.0'63ꢀ+$73ꢀ)3'<+.!"ꢀP&3)3ꢀ+&3ꢀ
&
<
'+';$+.<ꢀ!a.0'+.!"ꢀ!8ꢀ,D'#."!7&3"!;ꢀM\AꢁNꢀ+!ꢀ'#."!7&3"!a']."!"3ꢀMAꢁ`Nꢀ.6ꢀ!<<=))30ꢀ6&!P"ꢀ
ACS Paragon Plus Environment

Crystal Growth & Design
Page 18 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
.
"ꢀ6<&3#3ꢀ?@ꢀ &.6ꢀ)3'<+.!"ꢀ.6ꢀ'"ꢀ!a.0'+.:3ꢀ0.#3).]'+.!"ꢀ+$73ꢀ)3'<+.!"ꢀP&3)3ꢀAꢁ`ꢀ6&!P6ꢀ'ꢀ*)!'0ꢀ
'*6!)7+.!"ꢀ*'"0ꢀ"3')ꢀ[_FD[?dꢀ"#ꢀ."ꢀ7=)3ꢀ#3+&'"!;ꢀ6!;:3"+@ꢀ &3"ꢀP3ꢀ3a'#."30ꢀ+&3ꢀ<'+';$+.<ꢀ
<+.:.+$ꢀ!8ꢀ<!#7!="06ꢀCDDꢀ=6."Jꢀ,D'#."!7&3"!;ꢀM\AꢁNꢀ'6ꢀ'ꢀ#!03;ꢀ6=*6+)'+3ꢀ."ꢀ#3+&'"!;ꢀ6!;:3"+ꢀ
"03)ꢀ'"ꢀ'3).';ꢀ'+#!67&3).<ꢀ<!"0.+.!"ꢀ'"0ꢀP3ꢀ8!="0ꢀ+&'+ꢀCꢀ.6ꢀ'<+.:3ꢀ+!P')06ꢀ<'+';$+.<ꢀ!a.0'+.!",ꢀ
'
=
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
P&3)3'6ꢀDꢀ0.0ꢀ"!+ꢀ6&!Pꢀ'"$ꢀ<'+';$+.<ꢀ'<+.:.+$@ꢀb.J=)3ꢀfꢀ6&!P30ꢀ+&3ꢀ<&'"J3ꢀ!8ꢀ673<+)';ꢀ*3&':.!=)ꢀ
!8ꢀCꢀ."ꢀ7)363"<3ꢀ!8ꢀ\Aꢁꢀ0=)."Jꢀ+&3ꢀP':3;3"J+&ꢀ6<'"@
&
%
$
!
$
$
!
?"
?!
?"
8
)69):,;ꢀ$ꢀ),1<
@)ꢀ-+3+1<3>-ꢀ)ꢁ>;+3>),
%=A6>,)94.,)1
8)69):,;ꢀ%
%"ꢀ6>,
BACꢀB@DE
!?!
!
!
"!!
#!!
!!
"!
/+0.1.,2345,67
"!!
""!
/
+0.1.,2345,67
1
'3+*%ꢀcGꢀG"<)3'63ꢀ!8ꢀ+&3ꢀAꢁ`ꢀ*'"0ꢀ'+ꢀ')!="0ꢀ[?dꢀ"#ꢀ'8+3)ꢀ+&3ꢀ'00.+.!"ꢀ!8ꢀ\Aꢁꢀ+!ꢀ'ꢀ#3+&'"!;.<ꢀ
6
!;=+.!"ꢀ!8ꢀ<!#7!="06ꢀCꢀ'"0ꢀD@ꢀ &3ꢀ673<+)'ꢀP3)3ꢀ)3<!)030ꢀ'+ꢀdꢀ#."ꢀ."+3):';6@
A8+3)ꢀ+&3"ꢀP3ꢀ73)8!)#30ꢀ+&3ꢀ03+3)#."'+.!"ꢀ!8ꢀ03+'.;30ꢀ(."3+.<6ꢀ6+=0.36ꢀ!8ꢀ<'+';$+.<';;$ꢀ'<+.:3ꢀ
D[
DX
<
!#7!="0ꢀCꢀ*$ꢀ+&3ꢀ8!;;!P."Jꢀ7)!<30=)3@ꢀb!)ꢀ+&.6ꢀ7=)7!63,ꢀ_m_F ꢀ#!;ꢀ0# ꢀ6!;=+.!"6ꢀ!8ꢀCꢀP'6ꢀ
D?
DX
+
)3'+30ꢀ P.+&ꢀ _m_F ꢀ #!;ꢀ 0# ꢀ M_FFꢀ 3c=.:';3"+6Nꢀ !8ꢀ ,D'#."!7&3"!;ꢀ M\AꢁNꢀ ="03)ꢀ '3)!*.<ꢀ
<!"0.+.!"@ꢀ &3ꢀ<!=)63ꢀ!8ꢀ+&3ꢀ)3'<+.!"ꢀP'6ꢀ8!;;!P30ꢀ*$ꢀ9jDj.6ꢀ673<+)!6<!7$@ꢀ &3ꢀ+.#3ꢀ0373"03"+ꢀ
jDj.6ꢀ673<+)';ꢀ6<'"ꢀP'6ꢀ73)8!)#30ꢀ."ꢀ7=)3ꢀ#3+&'"!;ꢀMT3\WNꢀ6!;=+.!"@ꢀ &3ꢀ(."3+.<6ꢀ!8ꢀ+&3ꢀ,D
9
'
'
#."!7&3"!;ꢀM\AꢁNꢀ!a.0'+.!"ꢀP'6ꢀ03+3)#."30ꢀ*$ꢀ#!".+!)."Jꢀ+&3ꢀ."<)3'63ꢀ!8ꢀ+&3ꢀ7)!0=<+ꢀ
#."!7&3"!a']."!"3ꢀMAꢁ`N@ꢀ &3ꢀ3a73).#3"+';ꢀ<!"0.+.!"6ꢀP3)3ꢀ6'#3ꢀ'6ꢀP3ꢀ)37!)+30ꢀ3');.3)@ꢀ &3ꢀ
<!#7!="0ꢀCꢀ6&!P30ꢀ6'+=)'+.!"ꢀ(."3+.<6ꢀ'"0ꢀ'ꢀ+)3'+#3"+ꢀ*'630ꢀ!"ꢀ+&3ꢀT.<&'3;.6DT3"+3"ꢀ#!03;ꢀ
33#30ꢀ+!ꢀ*3ꢀ'77)!7).'+3@ꢀ &3ꢀ*."0."Jꢀ<!"6+'"+ꢀMC N,ꢀ#'a.#=#ꢀ:3;!<.+$ꢀMj#'aN,ꢀ'"0ꢀ)'+3ꢀ
6
T
<
<
!"6+'"+ꢀ8!)ꢀ0.66!<.'+.!"ꢀ!8ꢀ6=*6+)'+36ꢀM.@3@,ꢀ+=)"!:3)ꢀ"=#*3),ꢀ0 NꢀP3)3ꢀ<';<=;'+30ꢀ8!)ꢀ';;ꢀ+&3ꢀ
.!6
!#7!="06ꢀ=6."Jꢀ+&3ꢀS."3P3':3)DO=)(ꢀJ)'7&ꢀ!8ꢀ_gjꢀ:6@ꢀ_gR/U,ꢀ=6."Jꢀ+&3ꢀ3c='+.!"ꢀ_gjoꢀ
QC gj#'aYmQ_gR/UYx_gj#'a@ꢀ &3ꢀS."3P3':3)DO=)(ꢀ7;!+ꢀ'"0ꢀ(."3+.<6ꢀꢁ;!+ꢀ!8ꢀ+&3ꢀ)'+3ꢀ:6@ꢀ6=*6+)'+3ꢀ
T
<
!"<3"+)'+.!"ꢀ!8ꢀCꢀP3)3ꢀ6&!P"ꢀ."ꢀb.J=)3ꢀ/_X@ꢀ &3ꢀ(."3+.<6ꢀ7')'#3+3)6ꢀP3)3ꢀ!*+'."30ꢀ."ꢀ '*;3ꢀ?@ꢀ
ACS Paragon Plus Environment

Page 19 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
D_
%
';<=;'+30ꢀ+=)"!:3)ꢀ"=#*3)ꢀM0 ꢀ."ꢀ& Nꢀ!8ꢀCꢀP'6ꢀd_?>@ꢀ &3ꢀ:';=3ꢀP'6ꢀ:3)$ꢀ&.J&ꢀ3:3)ꢀ8!)ꢀ3');.3)ꢀ
<'+
)37!)+30ꢀ&!#!ꢀ'"0ꢀ&3+3)!ꢀ#3+';;.<ꢀ<!#7!="06,ꢀ6&!P"ꢀ."ꢀ+&3ꢀ<!#7').6!"ꢀ '*;3ꢀX@
`
-@.%ꢀDꢀC."3+.<ꢀ7')'#3+3)6ꢀ8!)ꢀ+&3ꢀ'<+.:.+$ꢀ!8ꢀ<!#7!="0ꢀCꢀ=6."Jꢀ\Aꢁꢀ'6ꢀ6=*6+)'+3@
9
C
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
5(26(+"4
C
,
:$ >
-#
b2-F
d7
/
d_?>
f@d_Fm_FD[
[@EeFm_FD?
E@_m_FD[
G+ꢀ.6ꢀ.#7!)+'"+ꢀ+!ꢀ03+3<+ꢀ+&3ꢀ8!)#'+.!"ꢀ!8ꢀ'#."!7&3"!a']."!"3ꢀMAꢁ`Nꢀ0=3ꢀ+!ꢀ)30=<+.!"ꢀ!8ꢀ
#!;3<=;')ꢀ0.D!a$J3"ꢀ0=)."Jꢀ!a.0'+.!"ꢀ!8ꢀ,D'#."!7&3"!;ꢀM\AꢁN@ꢀG+ꢀ';6!ꢀ&3;76ꢀ+!ꢀJ3+ꢀ'"ꢀ.03'ꢀ'*!=+ꢀ
!
+
+
&3ꢀ#3<&'".6+.<ꢀ7'+&P'$ꢀ!8ꢀ<'+';$+.<ꢀ6$6+3#@ꢀ &3)3ꢀ!<<=)6ꢀ+&3ꢀ!a.0'+.!"ꢀ!8ꢀG ꢀ+!ꢀGꢀ8!;;!P30ꢀ*$ꢀ
?
D
&3ꢀ8!)#'+.!"ꢀ!8ꢀG ꢀ'6ꢀP'6ꢀ03+3<+30ꢀ."ꢀ+&3ꢀ9jDj.6ꢀ673<+)'ꢀ!8ꢀ+&3ꢀ)3'<+.!"ꢀ#.a+=)3ꢀ!8ꢀ,D
X
'
#."!7&3"!;ꢀM\AꢁN,ꢀ<!#7!="0ꢀCꢀ'"0ꢀCG@ꢀ &3)38!)3ꢀW\ꢀ.6ꢀ)3;3'630ꢀ'6ꢀ)30=<30ꢀ7)!0=<+ꢀ!8ꢀ0.D
? ?
!a$J3"ꢀ0=)."Jꢀ!a.0'+.!"ꢀ!8ꢀ,D'#."!7&3"!;ꢀM\AꢁNꢀ'"0ꢀ+&3)3ꢀ.6ꢀ'ꢀ7!66.*.;.+$ꢀ+!ꢀ8!)#ꢀ'ꢀ)'0.<';ꢀ
D
0
=)."Jꢀ+&3ꢀ<'+';$+.<ꢀ<$<;3@ꢀ &3ꢀ*'"0ꢀ'773')6ꢀ0=3ꢀ+!ꢀ8!)#'+.!"ꢀ!8ꢀG ꢀ'+ꢀs#'aꢀlꢀXdXꢀ"#ꢀMtꢀo?eFFFꢀSꢀ
X
D_
D_ ꢀ
#
!; ꢀ<# N.6ꢀJ.:3"ꢀ."ꢀb.J=)3ꢀ/_[@
EXJꢀ #+4!Gꢀb.J=)3ꢀ>ꢀ6&!P6ꢀ+&3ꢀHꢁBꢀ673<+)'ꢀ!8ꢀ<!#7!="0ꢀCꢀ'8+3)ꢀ'00.+.!"ꢀ!8ꢀ\Aꢁꢀ)3<!)030ꢀ."ꢀ
3+&'"!;ꢀ6!;:3"+ꢀ'+ꢀEEꢀC@ꢀG+ꢀ&3;76ꢀ+!ꢀ8."0ꢀ+&3ꢀ#3<&'".6+.<ꢀ7'+&P'$ꢀ!8ꢀ+&3ꢀ<'+';$+.<ꢀ<$<;3@ꢀb)!#ꢀ
&3ꢀHꢁBꢀ6+=0$ꢀCꢀ6&!P6ꢀ8!=)ꢀ;."3ꢀ673<+)=#ꢀP&.<&ꢀ.6ꢀ)367!"6.*;3ꢀ8!)ꢀ%=MGGNꢀ!";$ꢀM'6ꢀT"MGGGNꢀ.6ꢀ
#
+
HꢁBꢀ6.;3"+N@ꢀW!P3:3),ꢀ<!#7!="0ꢀCꢀ."ꢀ7)363"<3ꢀ!8ꢀ\Aꢁꢀ3a&.*.+6ꢀ'ꢀ"3Pꢀ6.J"';ꢀ'+ꢀJꢀåꢀ?@FFdꢀ
Mb.J=)3ꢀ>N@ꢀ%!#7')."Jꢀ+&363ꢀ+P!ꢀHꢁBꢀ673<+)'ꢀP3ꢀ<'"ꢀ<!"<;=03ꢀ+&'+ꢀ+&3ꢀ8!=)ꢀ;."3ꢀ673<+)=#ꢀ!8ꢀ
%
=MGGNꢀ!*+'."30ꢀ8)!#ꢀCꢀ'"0ꢀ."ꢀ'00.+.!"ꢀ'ꢀ6&')7ꢀ73'(ꢀ!8ꢀ'"ꢀ!)J'".<ꢀ8)33ꢀ)'0.<';ꢀJ3"3)'+30@ꢀ &.6ꢀ
)
'0.<';ꢀ.6ꢀ8!)#30ꢀ0=3ꢀ+!ꢀ)30=<+.!"ꢀ!8ꢀ.#."3ꢀ*!"0ꢀ!8ꢀ;.J'"0ꢀ*'<(*!"3ꢀP&.<&ꢀ)37)363"+6ꢀ+&3ꢀ
<
'+';$+.<ꢀ!a.0'+.!"ꢀ!<<=)ꢀ*$ꢀ+&3ꢀ8!)#'+.!"ꢀ!8ꢀ.#."3ꢀ*!"0ꢀ)'0.<';@e?,eX
ACS Paragon Plus Environment

Crystal Growth & Design
Page 20 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
1
2 ).33,
5(26(+"4ꢀCIꢀHAX
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
5(26(+"4ꢀC
%
F!
&!!
&%!
& !
&#!
&F!
G>.1;56H7
1
'3+*%ꢀZGꢀHꢁBꢀ673<+)'ꢀ!8ꢀ<!#7!="0ꢀCꢀ'"0ꢀ.##30.'+3;$ꢀ'8+3)ꢀ'00.+.!"ꢀ!8ꢀ\Aꢁꢀ."ꢀ#3+&'"!;ꢀ
6!;:3"+@
E.%,#*(,$%2'&#*!Gꢀ%$<;.<ꢀ:!;+'##!J)'#ꢀM%jNꢀ!8ꢀ%!#7!="0ꢀCꢀ&'6ꢀ*33"ꢀ)3<!)030ꢀ."ꢀ'<3+!".+).;3ꢀ
#30.=#ꢀ!:3)ꢀ'ꢀ7!+3"+.';ꢀ)'"J3ꢀ8)!#ꢀD_@fꢀ+!ꢀx_@eꢀj@ꢀb.J=)3ꢀ/_dꢀ6&!P6ꢀ+P!ꢀ73'(6ꢀ'+ꢀH oꢀDF@Eꢀjꢀ
_
ꢀ
'
"0ꢀH oꢀD_@_ꢀjꢀ!"ꢀ'ꢀ8!)P')0ꢀ<'+&!0.<ꢀ6<'"ꢀ'"0ꢀ+&3ꢀ7!+3"+.';ꢀ0.883)3"<3ꢀMçH ꢀoꢀH DꢀHNꢀ*3+P33"ꢀ
?ꢀ _? _ꢀ ?
+
P!ꢀ73'(6ꢀ!"ꢀ'ꢀ8!)P')0ꢀ6<'"ꢀ.6ꢀDF@[ꢀj@ꢀ\"ꢀ+&3ꢀ!+&3)ꢀ&'"0,ꢀ<!#7!="0ꢀCꢀ';6!ꢀ6&!P6ꢀ!"3ꢀ73'(ꢀ'+ꢀH_ꢀ
oꢀDF@e[ꢀjꢀ!"ꢀ'ꢀ)3:3)63ꢀ6<'"@ꢀG+ꢀ6=JJ36+ꢀ+&'+ꢀ+&3ꢀ%=MGGNꢀ<!#7!="0ꢀ)30=<30ꢀ+!ꢀ+&3ꢀ%=MGNꢀ6+'+3ꢀ
+&)!=J&ꢀ'ꢀ!"3D3;3<+)!"ꢀ7)!<366@ꢀA"0ꢀ'"!+&3)ꢀ'"!0.<ꢀ73'(ꢀ'+ꢀxF@>eꢀjꢀ'66.J"30ꢀ0=3ꢀ+!ꢀ8!)ꢀ
T"MGGNgT"MGGGNꢀ!a.0'+.!"ꢀ7)!<366@ꢀA8+3)ꢀ'00.+.!"ꢀ!8ꢀ\Aꢁꢀ+&3ꢀ73'(ꢀ'+ꢀD_@_ꢀjꢀ6&.8+30ꢀ+!ꢀD_@_>ꢀjꢀ
P&.<&ꢀ.6ꢀ8!)ꢀ%=MGGNg%=MGNꢀ)30=<+.!"ꢀ7)!<366ꢀ'"0ꢀ'ꢀ6&.8+."Jꢀ!8ꢀ'"!0.<ꢀ73'(ꢀ';6!ꢀ!<<=))30ꢀ8)!#ꢀ
xF@>eꢀjꢀ+!ꢀx_@_?ꢀjꢀ0=3ꢀ+!ꢀ8!)ꢀT"MGGNgT"MGGGNꢀ!a.0'+.!"ꢀ7)!<366@ꢀA"0ꢀ+&3ꢀ73'(ꢀ'+ꢀxF@FXꢀjꢀ.6ꢀ0=3ꢀ
+
!ꢀ8!)ꢀ'"!0.<ꢀ6+).77."J,ꢀ<!"6.6+6ꢀ!8ꢀ6=003"ꢀ)3!a.0'+.!"ꢀ!8ꢀ#3+';;.<ꢀ<!773)ꢀ+&'+ꢀ&'6ꢀ*33"ꢀ037!6.+30ꢀ
"ꢀ+&3ꢀ3;3<+)!03ꢀ6=)8'<3@ꢀ
!
E.%,#*(&6*-!ꢀ8("'Y-#'("ꢀ2-&&ꢀ&6%,#*-.ꢀ&#+4!GꢀH/GDT/ꢀ673<+)'ꢀP3)3ꢀ)3<!)030ꢀ!8ꢀ<!#7!="0ꢀCꢀ."ꢀ
ꢀ_I_ꢀ#.a+=)3ꢀ!8ꢀ+&3ꢀ<!#7!="0ꢀ'"0ꢀ,D'#."!7&3"!;ꢀP.+&."ꢀdꢀ#."ꢀ!8ꢀ#.a."Jꢀ."ꢀ'<3+!".+).;3ꢀ
30.=#ꢀMb.J=)3ꢀ/_eNꢀ+!ꢀ.":36+.J'+3ꢀ+&3ꢀ."+3)#30.'+3ꢀ673<.36ꢀ!8ꢀ7&3"!a']."!"3ꢀ6$"+&'63ꢀ'<+.:.+$ꢀ
=)."Jꢀ+&3ꢀ!a.0'+.:3ꢀ0.#3).]'+.!"ꢀ)3'<+.!"ꢀ!8ꢀ,D'#."!7&3"!;@ꢀG"ꢀ+&.6ꢀ673<+)',ꢀ+&3ꢀ*'63ꢀ73'(ꢀ'+ꢀ/@Aꢀ
'
#
0
oꢀ Eed@_e_Xꢀ '#=ꢀ M<';<0@ꢀ /@Aꢀ oEed@_FX[ꢀ '#=Nꢀ .6ꢀ !*63):30ꢀ 8!)ꢀ +&3ꢀ 0."=<;3')ꢀ 673<.36ꢀ !8ꢀ
x x
R%=MSNT"M0<'NM%W\WNM%W%2NxC U @ꢀA;!"JꢀP.+&ꢀ!+&3)ꢀ;!P3)ꢀ."+3"6.+$ꢀ73'(6ꢀ+&'"ꢀ7)3:.!=6ꢀ
X
X
X
ACS Paragon Plus Environment

Page 21 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
!
"3ꢀ')3ꢀ!*63):30ꢀ'+ꢀ/@AꢀoꢀEE?@_d?fꢀ'#=ꢀM<';<0@ꢀ/@AꢀoꢀEE?@Fe[Xꢀ'#=Nꢀ'"0ꢀ/@Aꢀoꢀfed@____ꢀ'#=ꢀ
M<';<0@ꢀ /@Aꢀ ofed@__>Eꢀ '#=N,ꢀ '++).*=+30ꢀ +!ꢀ +&3ꢀ 0."=<;3')ꢀ ."+3)#30.'+3ꢀ 673<.36ꢀ
x x
x
x x
R%=MSNT"M0<'NM\AꢁNxC U ꢀ'"0ꢀR%=MSNT"M0<'NM\AꢁNM%W%2NxC x2' U ,ꢀ)3673<+.:3;$@ꢀ &.6ꢀ
X
X
X
.
6ꢀ7)!*'*;$ꢀ0=3ꢀ+!ꢀ+&3ꢀ8!)#'+.!"ꢀ!8ꢀ<!#7!="0D6=*6+)'+3ꢀ."+3)#30.'+3ꢀ0=)."Jꢀ+&3ꢀ<'+';$+.<ꢀ
a.0'+.!"ꢀ)3'<+.!"ꢀ!8ꢀ!D'#."!7&3"!;ꢀ+!ꢀ7&3"!a']."!"3@ꢀ
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
!
`
-@.%ꢀTꢀb.)6+D!)03)ꢀ)'+3ꢀ<!"6+'"+6ꢀ8!)ꢀ7&3"!a']."!"3ꢀ6$"+&'63ꢀ;.(3ꢀ'<+.:.+$ꢀ*$ꢀ7)3:.!=6;$ꢀ
37!)+30ꢀ&3+3)!"=<;3')ꢀ/<&.88ꢀ*'63ꢀ<!#7!="06@
-#-.!&#
RM%=SNT"M2NMW\NUM%;\NVW\
)
9C
5
+@&#*-#%
\Aꢁ
(.0%"#
:$ >
-#
J%)
,
T3\W edf_
T3%2 [>ee
T3%2 ?F?_
T3%2 __FE
T3\W X?[F
T3\W XXeF
T3\W eXd_
T3\W d_?>
X_
X?
X?
X?
X[
X[
e[
?
X
?
[
?
RQM%=SNT"YM~ D2M%2NNM%W%2NUM%;\N
[ X
\Aꢁ
\Aꢁ
\Aꢁ
\Aꢁ
\Aꢁ
\Aꢁ
\Aꢁ
?
?
_,d
?
X
?
RQM%=SNT"YM~D2M%2NNUVMW\N
[
?
?
_
?
?
RQM%=SNT"YM} D2M%2NNU
? "
?
?
_,d
RM2.SNT"M2NUM%;\N
?
X
[
RM2.SNT"M2NM} D2NM%W\WNU
?
?
X ? _,_
X ?
X
?
RM2.SNT"M2NMW\NUM%;\NVW\
?
X
?
[
?
QRM%=SNT"M2M%2N?NUV%W%2Y
Z
H+*ꢀꢁ(*W
?
X
W3)3,ꢀ\Aꢁꢀoꢀ,D'#."!7&3"!;,ꢀT3%2ꢀoꢀA<3+!".+).;3,ꢀT3\WꢀoꢀT3+&'"!;ꢀ6!;:3"+@
7
%,$-"'&#',ꢀ'"&'3$#Gꢀ &3ꢀ7&3"!a']."!"3ꢀ6$"+&'63D;.(3ꢀ'<+.:.+$ꢀ!8ꢀ6!#3ꢀ&3+3)!#3+';;.<ꢀ%=MGGND
T"MGGN,ꢀ2.MGGNDT"MGGNꢀ<!#7!="06ꢀ&'6ꢀ*33"ꢀ)37!)+30ꢀ3');.3)@X_DX[ꢀG"ꢀ+&.6ꢀ<!"+3"+,ꢀP3ꢀ&':3ꢀ
6$"+&36.]30ꢀ+P!ꢀ&3+3)!#3+';;.<ꢀ<!#7!="0ꢀ%=MGGNDT"MGGNꢀMCN,ꢀ2.MGGNDT"MGGNꢀMDNꢀP.+&ꢀ0.<$'"'#.0!ꢀ
67'<3)@ꢀW3)3ꢀCꢀ.6ꢀ7!;$#3).<ꢀM!"3ꢀ0.#3"6.!"';ꢀ7!;$#3).<ꢀ<&'."N,ꢀ+&3ꢀ6!;=+.!"ꢀ6+'+3ꢀ6+)=<+=)3ꢀ!8ꢀCꢀ
M8)!#ꢀHꢁBꢀMb.J=)3ꢀ/fNꢀ'"0ꢀH/GDT/ꢀ6+=0$ꢀMb.J=)3ꢀ/ENNꢀ<!"+'."."Jꢀ%=MGGNꢀ'"0ꢀT"MGGGNꢀ<3"+)36ꢀ
P&3)3'6ꢀ#'"J'"363ꢀ<3"+3)ꢀ<!!)0."'+30ꢀP.+&ꢀ+&)33ꢀ2M%2Nꢀ'"0ꢀ!"3ꢀ#3+&'"!;ꢀ#!.3+$@ꢀA+ꢀ8.)6+,ꢀ'ꢀ
?
"3=+)';ꢀ 673<.36ꢀ !8ꢀ 0."=<;3')ꢀ R%=MSNT"M0<'NM\AꢁNUꢀ .6ꢀ 8!)#30ꢀ 0=)."Jꢀ +&3ꢀ #.a."Jꢀ !8ꢀ ,D
X
'
<
'
#."!7&3"!;ꢀ'"0ꢀ<!#7!="0ꢀCꢀ."ꢀ#3+&'"!;.<ꢀ6!;=+.!",ꢀP&3)3ꢀ&$0)!a$;ꢀJ)!=7ꢀ!8ꢀ,D'#."!7&3"!;ꢀ
!!)0."'+30ꢀ+!ꢀ+&3ꢀT"MGGGNꢀ<3"+3)ꢀM/<&3#3ꢀ?Nꢀ+&3"ꢀ,D'#."!7&3"!;ꢀ)3;3'636ꢀ7)!+!"ꢀ+!ꢀ8!)#ꢀ,D
#."!7&3"!;'+3ꢀ)'0.<';@ꢀ &3"ꢀ+&.6ꢀ)'0.<';ꢀ#!:3ꢀ+&3.)ꢀ3;3<+)!"ꢀ+!ꢀ+&3ꢀ<'+';$6+ꢀ'"0ꢀJ3"3)'+3ꢀ.#."3ꢀ
*
!"0ꢀ)'0.<';@ꢀG"ꢀ+&3ꢀ"3a+ꢀ6+37,ꢀ+&3ꢀ+P!ꢀ)'0.<';6ꢀ0.#3).]3ꢀ+!ꢀ8!)#ꢀ'#."!D7&3"!a']."!"3ꢀMAꢁ`Nꢀ'6ꢀ
'
ꢀ7)!0=<+,ꢀ3;.#."'+30ꢀ8)!#ꢀ+&3ꢀ<'+';$6+ꢀ;3':."Jꢀ+&3ꢀ0."=<;3')ꢀR%=MSNT"M0<'NUꢀ673<.36@ꢀA8+3)ꢀ+&3"ꢀ
X
ACS Paragon Plus Environment

Crystal Growth & Design
Page 22 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
ACS Paragon Plus Environment

Page 23 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
P&3)3ꢀ6=*6+)'+3ꢀ<'+';$6+ꢀ)'+.!ꢀP'6ꢀ_I?Fꢀ."ꢀ+&3ꢀ)3'<+.!"ꢀ#.a+=)3,ꢀ+.;;ꢀ)!=J&;$ꢀ?iꢀ)3'<+.!"ꢀ
<!":3)6.!"@ꢀ &3ꢀ673<+)';ꢀ<&'"J3ꢀ*3&':.!=)ꢀ!8ꢀCDDꢀ.6ꢀ6&!P"ꢀ."ꢀb.J=)3ꢀ_F@
&
%
$
!
$?"
$?!
@
)ꢀ94)(94+3+(.ꢀ+-3>0>3<
8)69):,;ꢀ$
C,99ꢀ),1<
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
8)69):,;ꢀ%
I!ꢀ6>,
!
?"
?!
C,99ꢀ),1<
!
&
#!
%!
F!
" !
!!
"!!
/+0.1.,234ꢀ5,67
#!!
ꢀ
/+0.1.,2345,67
1
'3+*%ꢀCeGꢀu':3;3"J+&ꢀ6<'"ꢀ8!)ꢀ+&3ꢀ&$0)!;$6.6ꢀ!8ꢀ[D2ꢁꢁꢀ."ꢀ+&3ꢀ'*63"<3ꢀ'"0ꢀ7)363"<3ꢀ!8ꢀM'Nꢀ
!#7!="0ꢀCꢀ'"0ꢀM*Nꢀ<!#7!="0ꢀDꢀM6=*6+)'+3ꢀIꢀ<'+';$6+ꢀo?FI_Nꢀ."ꢀ>E@diꢀ5Tbꢀ)3<!)030ꢀ'+ꢀ?dꢀy%ꢀ'+ꢀ
"+3):';6ꢀ!8ꢀdꢀ#."ꢀ8!)ꢀ_@dꢀ&@
<
.
d'"%#',ꢀ #+4'%&ꢀ()ꢀ#$%ꢀ?!4*(.!&'&ꢀ()ꢀK9=XXꢀ'"ꢀZ[G\]ꢀ:0^0>ꢀ/719?HGꢀ &3ꢀ(."3+.<ꢀ6+=0$ꢀ!8ꢀ
D
<
!#7!="0ꢀCꢀP'6ꢀ73)8!)#30ꢀ*$ꢀ.".+.';ꢀ6;!73ꢀ#3+&!0ꢀ8!;;!P."Jꢀ+&3ꢀ)'+3ꢀ!8ꢀ."<)3'63ꢀ."ꢀ'*6!)7+.!"ꢀ
!
8ꢀ+&3ꢀ*'"0ꢀ'+ꢀs#'aꢀlꢀ[?Eꢀ"#,ꢀ<!))367!"0."Jꢀ+!ꢀ+&3ꢀ).63ꢀ!8ꢀ[D".+)!7&3"!;'+3ꢀ<!"<3"+)'+.!"ꢀ."ꢀ
D_
'c=3!=6ꢀ5Tbꢀ6!;=+.!"@ꢀ &3ꢀ.".+.';ꢀ8.)6+D!)03)ꢀ)'+3ꢀ<!"6+'"+6,ꢀj#'aꢀM63< Nꢀ8!)ꢀ+&3ꢀ<;3':'J3ꢀ!8ꢀ[D
2
ꢁꢁꢀP3)3ꢀ!*+'."30ꢀ0.)3<+;$ꢀ8)!#ꢀ+&3ꢀ7;!+ꢀ!8ꢀ;!JꢀRA gMA DꢀANUꢀ:3)6=6ꢀ+.#3ꢀP&.<&ꢀ.6ꢀ;."3')@ꢀ !ꢀ
é é +
0
3+3)#."3ꢀ+&3ꢀ0373"03"<3ꢀ!8ꢀ)'+3ꢀ<!"6+'"+6ꢀ!"ꢀ6=*6+)'+3ꢀ<!"<3"+)'+.!",ꢀCꢀP'6ꢀ+)3'+30ꢀP.+&ꢀ8.:3ꢀ
0.883)3"+ꢀ<!"<3"+)'+.!"6ꢀ!8ꢀ6=*6+)'+3@ꢀ &3ꢀ(."3+.<ꢀ7')'#3+3)6ꢀMj#'a,ꢀC ,ꢀ0 Nꢀ8!)ꢀ+&3ꢀ<'+';$]30ꢀ
T
<'+
)
3'<+.!"6ꢀP3)3ꢀ03+3)#."30ꢀ8)!#ꢀ+&3ꢀ;."3')ꢀ7;!+6ꢀ!8ꢀ_gjꢀ:3)6=6ꢀ_gR[D2ꢁꢁUꢀ:';=36ꢀMS."3P3':3)D
O=)(ꢀ7;!+Nꢀ'6ꢀ73)ꢀ+&3ꢀT.<&'3;.6DT3"+3"ꢀ+)3'+#3"+ꢀ!8ꢀ3"]$#'+.<ꢀ(."3+.<6@ꢀA;;ꢀ+&3ꢀ(."3+.<ꢀ
')'#3+3)6ꢀ')3ꢀ6=##').]30ꢀ."ꢀ '*;3ꢀ[@ꢀ &3ꢀ7;!+ꢀ8!)ꢀ3"]$#'+.<ꢀ(."3+.<ꢀ'"0ꢀS."3P3':3)DO=)(ꢀ
7;!+6ꢀ8!)ꢀCꢀ.6ꢀ037.<+30ꢀ."ꢀb.J=)3ꢀ/_E@ꢀAꢀ<!#7').6!"ꢀ+'*;3ꢀ.6ꢀJ.:3"ꢀ."ꢀ '*;3ꢀdꢀ+!ꢀ<!#7')3ꢀ0 ꢀ
7
<
'+
:
';=36ꢀP.+&ꢀ+&3ꢀ7)3:.!=6;$ꢀ)37!)+30ꢀ&3+3)!"=<;3')ꢀ/<&.88ꢀ*'63ꢀ<!#7!="06@
`
-@.%ꢀKꢀb.)6+D!)03)ꢀ(."3+.<ꢀ7')'#3+3)6ꢀ8!)ꢀ7&!67&'+'63ꢀ'<+.:.+$ꢀ!*+'."30ꢀ*$ꢀT.<&'3;.6DT3"+3"ꢀ
+)3'+#3"+ꢀ!8ꢀ<!#7!="0ꢀC@
ACS Paragon Plus Environment

Crystal Growth & Design
Page 24 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
9
C
5(26(+"4
C
:&%, >
-#
b2-F
d7
/
,
D[
D[
Dd
?d@Fd?
_?@d_Fm_F
_[@EeFm_F
_@?m_F
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
E.%,#*(&6*-!ꢀ8("'Y-#'("ꢀ2-&&ꢀ&6%,#*-.ꢀ&#+4!GꢀH/GDT/ꢀ673<+)'ꢀP3)3ꢀ)3<!)030ꢀ!8ꢀ<!#7!="0ꢀCꢀ."ꢀ
ꢀ_I_ꢀ#.a+=)3ꢀ!8ꢀ+&3ꢀ<!#7!="0ꢀ'"0ꢀ[D2ꢁꢁꢀP.+&."ꢀdꢀ#."ꢀ!8ꢀ#.a."Jꢀ."ꢀ'<3+!".+).;3ꢀ#30.=#ꢀMb.J=)3ꢀ
_fNꢀ+!ꢀ.":36+.J'+3ꢀ+&3ꢀ."+3)#30.'+3ꢀ673<.36ꢀ!8ꢀꢁ&!67&'+'63ꢀ;.(3ꢀ'<+.:.+$ꢀ0=)."Jꢀ+&3ꢀ&$0)!;$6.6ꢀ!8ꢀ
&!67&'+3D36+3)ꢀ*!"0ꢀ!8ꢀ[D2ꢁꢁ@ꢀG"ꢀ+&.6ꢀ673<+)',ꢀ+&3ꢀ*'63ꢀ73'(ꢀ'+ꢀ/@AꢀoꢀEed@_e_Xꢀ'#=ꢀM<';<0@ꢀ/@Aꢀ
'
/
7
oꢀ
Eed@_FX[ꢀ
'#=Nꢀ
.6ꢀ
!*63):30ꢀ
8!)ꢀ
+&3ꢀ
0."=<;3')ꢀ
673<.36ꢀ
!8ꢀ
x x
R%=MSNT"M0<'NM%W\WNM%W%2NxC U ꢀ ';!"Jꢀ P.+&ꢀ '"!+&3)ꢀ ;!Pꢀ ."+3"6.+$ꢀ 73'(ꢀ '+ꢀ /@Aꢀ oꢀ
X
X
X
>
FF@[F>_ꢀ'#=ꢀM<';<0@ꢀ/@Aꢀoꢀ>FF@FdFEꢀ'#=N,ꢀ'++).*=+30ꢀ+!ꢀ+&3ꢀ0."=<;3')ꢀ."+3)#30.'+3ꢀ673<.36ꢀ
x
x x
R%=MSNT"M0<'NM[D2ꢁꢁNMW\NxC x2' U ,ꢀP&.<&ꢀ.6ꢀ7)!*'*;$ꢀ0=3ꢀ+!ꢀ+&3ꢀ8!)#'+.!"ꢀ!8ꢀ<!#7!="0D
?
?
6=*6+)'+3ꢀ."+3)#30.'+3ꢀ0=)."Jꢀ+&3ꢀ<'+';$+.<ꢀ&$0)!;$+.<ꢀ)3'<+.!"ꢀ!8ꢀ[D2ꢁꢁꢀ+!ꢀ[D".+)!7&3"!;'+3ꢀ.!"@
`
-@.%ꢀ\ꢀb.)6+D!)03)ꢀ)'+3ꢀ<!"6+'"+6ꢀ8!)ꢀ+&3ꢀ&$0)!;$6.6ꢀ!8ꢀ:').!=6ꢀ7&!67&'+3ꢀ36+3)6ꢀ*$ꢀ7)3:.!=6;$ꢀ
)
37!)+30ꢀ&3+3)!"=<;3')ꢀ/<&.88ꢀ*'63ꢀ<!#7!="06@
9C
5-#-.!&#
+@&#*-#%
(.0%"#
:&%, > J%)
,-#
GG GGG
_@_Fm_FDXꢀ [d
Rk" b3 M+0#*7!NM\A6T3NMꢀT3W\NUM%;\NV
Wꢁ2ꢁ
H+\Wg
?
?
[ X
[
ꢀT3\WV?W\
W\
?
?
GG GGG
f@XXm_FD[ [d
Rk" b3 M*0#**77!NM\A6T3NMꢀT3W\NUM%;\NV Wꢁ2ꢁ
H+\Wꢀ
?
?
[ X
_
@dꢀT3\W
Rb3T"MG%GTꢁNM\A<N%;U
gW\
?
O52ꢁꢁ
ꢁ2ꢁꢁ
T3%2g
D
[e
?
W\
?
QRM%=SNT"M2M%2N?NUV%W%2Y
Z
5Tbgꢀ ?d@Fd?
W\
?
H+*ꢀ
ꢁ(*W
?
X
Wꢁ2ꢁoꢀ?D&$0)!a$7)!7$;M[D".+)!7&3"$;N7&!67&'+3,ꢀO52ꢁꢁoꢀ*.6M?,[D0.".+)!7&3"$;N7&!67&'+3,ꢀ
ꢁ
2ꢁꢁoꢀ[D".+)!7&3"$;D7&!67&'+3@
7%,$-"'&#',ꢀ'"&'3$#GꢀAꢀ:3)$ꢀ83Pꢀ&3+3)!#3+';;.<ꢀ<!#7!="06ꢀ&':3ꢀ*33"ꢀ3a7;!)30ꢀ3');.3)ꢀ8!)ꢀ
ꢀ
7
&!67&'+'63ꢀ;.(3ꢀ'<+.:.+$@ .;;ꢀ"!Pꢀ!";$ꢀ+P!ꢀ&3+3)!#3+';;.<ꢀ<!#7!="06ꢀk"MGGNDb3MGGGN,ꢀb3MGGGND
T"MGGNꢀ&':3ꢀ*33"ꢀ)37!)+30@[d,[eꢀW3)3ꢀP3ꢀ&':3ꢀ6$"+&36.630ꢀ+P!ꢀ&3+3)!#3+';;.<ꢀ<!#7!="06ꢀ%=MGGND
T"MGGNꢀMCNꢀ'"0ꢀ2.MGGNDT"MGGNꢀMDN,ꢀ'#!"Jꢀ+&3#ꢀ!";$ꢀCꢀ6&!P6ꢀ<'+';$+.<ꢀ'<+.:.+$ꢀP&3)3'6ꢀDꢀ.6ꢀ
.
;
"'<+.:3ꢀ+!P')06ꢀ7&!67&'+'63ꢀ;.(3ꢀ'<+.:.+$@ꢀG"ꢀ8.)6+ꢀ6+37ꢀ!8ꢀ+&3ꢀ#3<&'".6+.<ꢀ7'+&P'$ꢀ!"3ꢀ;'*.;3ꢀ
.J'"0ꢀM2M%2NNꢀJ3+6ꢀ0.66!<.'+30ꢀ8)!#ꢀ+&3ꢀT"MGGGNꢀ<3"+3)ꢀ'"0ꢀ6.#=;+'"3!=6;$ꢀ.+ꢀ.6ꢀ<!!)0."'+30ꢀ
?
ACS Paragon Plus Environment

Page 25 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
"3ꢀ[D2ꢁꢁꢀ'"0ꢀ."ꢀ+&3ꢀ6'#3ꢀ+.#3ꢀ"=<;3!7&.;3ꢀMW\N,ꢀ<!#36ꢀ8)!#ꢀ>E@diꢀ5TbDW\ꢀ#.a+=)3e?,edꢀ
!
?
?
M/<&3#3ꢀXN@ꢀ &3"ꢀ7)!+!"ꢀ.6ꢀ'*6+)'<+30ꢀ8!)#ꢀP'+3)ꢀ#!;3<=;3ꢀ*$ꢀ7&!67&'+3ꢀ.!"ꢀ+!ꢀ8!)#ꢀ&$0)!a.03ꢀ
".!"@ꢀ &3"ꢀ'++'<(ꢀ!8ꢀ&$0)!a.03ꢀ'".!"ꢀ+!ꢀ7&!67&!)=6ꢀ<3"+3)ꢀ+'(36ꢀ7;'<3ꢀP&.<&ꢀ.6ꢀ*3;.3:30ꢀ+!ꢀ*3ꢀ
&3ꢀ)'+3ꢀ03+3)#."."Jꢀ6+37@ꢀH/GDT/ꢀ6+=0$ꢀ&3;76ꢀ=6ꢀ+!ꢀ.03"+.8$ꢀ+&3ꢀ."+3)#30.'+3ꢀ673<.36ꢀP&3)3ꢀ
!)#'+.!"ꢀ!8ꢀ_I_ꢀ'00=<+ꢀ*3+P33"ꢀ<!#7!="0ꢀCꢀ'"0ꢀ[D2ꢁꢁꢀ&'6ꢀ*33"ꢀ.03"+.8.30ꢀR/@Aꢀoꢀ>FF@[F>_ꢀ
'#=ꢀM<';<0@ꢀ/@Aꢀoꢀ>FF@FdFEꢀ'#=N@ꢀ &3"ꢀ[D".+)!7&3"!;'+3ꢀ.!"ꢀ.6ꢀ;.*3)'+30ꢀP&.<&ꢀ.6ꢀ#!".+!)30ꢀ*$ꢀ
jDj.6ꢀ673<+)!6<!7$@ꢀG"ꢀ+&3ꢀ"3a+ꢀ6+37,ꢀ7&!67&!).<ꢀ'<.0ꢀ.6ꢀ3;.#."'+30ꢀ8)!#ꢀ+&3ꢀ<'+';$6+ꢀ;3':."Jꢀ
'
+
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
8
9
+
&3ꢀ0."=<;3')ꢀR%=MSNT"M0<'NM%W\WNUꢀ673<.36@ꢀA8+3)ꢀ+&3"ꢀ+&.6ꢀ673<.36ꢀ<!!)0."'+36ꢀ+!ꢀ[D2ꢁꢁꢀ
X
X
'
"0ꢀ3"+3)6ꢀ."+!ꢀ+&3ꢀ"3a+ꢀ<$<;3@ꢀꢀꢀ
H
X
5(26(+"4C
I
H
=HD
J;
=- H
H=-
/71I?DH
=HD
?
H
T
?
5
H
X
9
:=:5=>DI?H5?T>
HJ
=
:5=>D
=
:5=>D
=
=
GG
55 ++
H
H
=
=
GG
5++
H
GGG
GGG
7""
H
=:5=>D
7
5
7"
?
H
H
H
H
?
=:5=>D
=:5=>D
?
:=:5=>DI?H5?T>
?TXHK
?DH
H
X
HJ
=:5=>D
=
GG
5++
H
GGG
H
H?
?
5
77 ""
=
H
H
=:5=>D
GGG
77 ""
H
X
=:5=>D
=
=
GG
H
H
H
5+
H?
H
=:5=>D
8
"#*-2(.%,+.-*"+,.%(6$'.',
-##-,W("6$(&6$(*+&-#(2
H
=
:5=>D
H
=
=
GG
H
GGG
H
H
X
HJ
5+
77 ""
H?
H
=:5=>D
=HD
,
$%2%ꢀTGꢀꢁ)!7!630ꢀ#3<&'".6#ꢀ8!)ꢀ<'+';$+.<ꢀ<$<;3ꢀ!8ꢀ<!#7!="0ꢀCꢀ."ꢀ>E@diꢀ5TbDW\@
?
ACS Paragon Plus Environment

Crystal Growth & Design
Page 26 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
5
(",.+&'("&
G"ꢀ +&.6ꢀ 7)363"+ꢀ P!)(,ꢀ P3ꢀ 6$"+&36.]30ꢀ +P!ꢀ &3+3)!#3+';;.<ꢀ /<&.88ꢀ *'63ꢀ <!#7!="06ꢀ
QRM%=SNT"M2M%2NNUV%W%2Yꢀ:C>ꢀ'"0ꢀRM2.SNT"M2M%2NNUVM%;\Nꢀ:D>ꢀ=6."JꢀWSꢀ;.J'"0ꢀ
Z
?
?
X
[
?
? ?
[ ?
?
'
"0ꢀ'ꢀ0.<$'"'#.0!ꢀ67'<3)@ꢀ/!;.0ꢀ6+'+3ꢀ6+)=<+=)3ꢀ!8ꢀ<!#7!="06ꢀCꢀ'"0ꢀDꢀ')3ꢀ!"3ꢀ0.#3"6.!"';ꢀ
!;$#3)ꢀ!8ꢀ%=MGGNDT"MGGNꢀ'"0ꢀ&3a'"=<;3')ꢀ!8ꢀ2.MGGNDT"MGGNꢀ)3673<+.:3;$@ꢀT'J"3+.<ꢀ6+=0.36ꢀ!8ꢀCꢀ
3:3';ꢀ+&3ꢀ7)363"<3ꢀ!8ꢀ."+)'ꢀ<&'."ꢀ83)).#'J"3+.<ꢀ<!=7;."Jꢀ*3+P33"ꢀ%=MGGNꢀ'"0ꢀT"MGGNꢀ67."6ꢀ'"0ꢀ
'"+.83))!#'J"3+.<ꢀ."+3)'<+.!"ꢀP'6ꢀ!*63):30ꢀ8!)ꢀD@ꢀ\";$ꢀ<!#7!="0ꢀCꢀ3a&.*.+6ꢀ<'+';$+.<ꢀ'<+.:.+$ꢀ
!P')06ꢀ+&3ꢀ!a.0'+.!"ꢀ!8ꢀ,D'#."!7&3"!;ꢀ'6ꢀP3;;ꢀ'6ꢀ&$0)!;$6.6ꢀ!8ꢀ+&3ꢀ7&!67&'+3D36+3)ꢀ*!"0ꢀP.+&ꢀ
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
7
)
+
:
:
3)$ꢀ&.J&ꢀ0 ꢀ:';=3ꢀ<!#7')3ꢀ+!ꢀ+&3ꢀ!+&3)ꢀ)37!)+30ꢀ&3+3)!#3+';;.<ꢀ/<&.88ꢀ*'63ꢀ<!#7!="06@ꢀ &3ꢀ
.!6
';=36ꢀ)38;3<+ꢀ+&3ꢀ8'<.;.+$ꢀ!8ꢀ+&3ꢀ&3+3)!#3+';;.<ꢀ<'+';$6+ꢀ."ꢀ+3)#6ꢀ!8ꢀ*!+&ꢀ388.<.3"<$ꢀ'"0ꢀ<'+';$+.<ꢀ
7)!#.6<=.+$ꢀ8!)ꢀ*!+&ꢀ+&3ꢀ<'+';$+.<ꢀ<!":3)6.!"ꢀ)3'<+.!"@ꢀHꢁBꢀ673<+)';ꢀ'"';$6.6ꢀ6=JJ36+6ꢀ+&'+ꢀ."ꢀ
!;=+.!"ꢀ6+'+3ꢀ+&3ꢀ!a.0'+.!"ꢀ6+'+3ꢀ!8ꢀT"MGGNꢀ!8ꢀCꢀ<&'"J36ꢀ+!ꢀT"MGGGNꢀ'"0ꢀ0.66!<.'+.!"ꢀ+'(36ꢀ7;'<3ꢀ
6
P&.<&ꢀ8'<.;.+'+30ꢀ+!ꢀ*."0ꢀP.+&ꢀ6=*6+)'+3ꢀM,D'#."!7&3"!;ꢀ'6ꢀP3;;ꢀ'6ꢀ[Dꢁ2ꢁꢁN@ꢀCD'#."!7&3"!;ꢀ
<!!)0."'+36ꢀ+!ꢀ+&3ꢀT"MGGGNꢀ<3"+3)ꢀ'"0ꢀ6.#=;+'"3!=6;$ꢀ!)J'".<ꢀ.#."3ꢀ)'0.<';ꢀ+&'+ꢀ+)'"67!)+6ꢀ'"ꢀ
3
7
!
;3<+)!"ꢀ8)!#ꢀ6=*6+)'+3ꢀ+!ꢀ!a$J3"ꢀP.+&ꢀ+&3ꢀ8!)#'+.!"ꢀ!8ꢀW\ꢀ0=)."Jꢀ+&3ꢀ<'+';$+.<ꢀ<$<;3ꢀ!8ꢀ
? ?
&3"!a']."!"3ꢀ6$"+&'63ꢀ;.(3ꢀ'<+.:.+$@ꢀ &3ꢀ7&!67&'+'63ꢀ'<+.:.+$ꢀ!8ꢀ'"$ꢀ#!03;ꢀ6=*6+)'+3ꢀ0373"06ꢀ
"ꢀ+&3ꢀ7)363"<3ꢀ!8ꢀ"=<;3!7&.;3ꢀ'++'<&30ꢀ+!ꢀ+&3ꢀ#3+';ꢀ<3"+3)ꢀ!8ꢀ+&3ꢀ<'+';$6+@ꢀG"ꢀ<'63ꢀ!8ꢀCꢀ+&3ꢀ6!=)<3ꢀ
!8ꢀ"=<;3!7&.;3ꢀ.6ꢀ;.(3;$ꢀ+!ꢀ*3ꢀ6!;:3"+ꢀM>E@dꢀiꢀ5TbDW\ꢀ#.a+=)3Nꢀ=630ꢀ8!)ꢀ&$0)!;$6.6ꢀ)3'<+.!"@ꢀ
?
ꢁ
)!*'*;3ꢀ#3<&'".6+.<ꢀ7'+&P'$6ꢀ')3ꢀ7)!7!630ꢀ!"ꢀ+&3ꢀ*'6.6ꢀ!8ꢀH/GD#'66,ꢀ<$<;.<ꢀ:!;+'##3+)$ꢀ'"0ꢀ
HꢁBꢀ'"';$636@ꢀb!)#'+.!"ꢀ!8ꢀ."+3)#30.'+3ꢀ673<.36ꢀ&'6ꢀ*33"ꢀ.03"+.8.30ꢀP.+&ꢀ+&3ꢀ&3;7ꢀ!8ꢀ#'66ꢀ
73<+)';ꢀ'"';$6.6@ꢀO=+ꢀ<!#7!="0ꢀDꢀ.6ꢀ#'"'J30ꢀ+!ꢀ)3+'."ꢀ.+6ꢀJ3!#3+)$ꢀ."ꢀ6!;=+.!"ꢀ6+'+3ꢀP&.<&ꢀ
<'=636ꢀ.+6ꢀ."'*.;.+$ꢀ+!ꢀ8!)#ꢀ'ꢀ<!#7!="0D6=*6+)'+3ꢀ."+3)#30.'+3ꢀ0=)."Jꢀ+&3ꢀ<'+';$+.<ꢀ)3'<+.!"@ꢀ
6
+
66(*#'"3ꢀ'")(*2-#'("
ꢁ`B5ꢀ7'++3)",ꢀb DGBꢀ673<+)',ꢀ9jDj.6ꢀ673<+)',ꢀH/GDT/ꢀ/73<+)',ꢀHꢁBꢀ673<+)',ꢀ_gâ ꢀ:6@ꢀ ꢀ7;!+,ꢀ
T
C."3+.<6ꢀ7;!+ꢀ!8ꢀ+&3ꢀ)'+3ꢀ:6@ꢀ6=*6+)'+3ꢀ<!"<3"+)'+.!",ꢀ '*;3ꢀ!8ꢀ%!!)0."'+.!"ꢀ*!"0ꢀ;3"J+&6ꢀMwNꢀ'"0ꢀ
'"J;36ꢀMyN,ꢀ/=##')$ꢀ!8ꢀ/WAꢁHꢀ'"';$6.6ꢀ7)363"+ꢀ."ꢀ+&3ꢀ/=77!)+."JꢀG"8!)#'+.!"@
A+#$(*ꢀ'")(*2-#'("
5(**%&6("4'"3ꢀA+#$(*
HD#'.;Iꢀ !" #$!"%"&''()*!+,,-.,/-
HD#'.;Iꢀ!! +%0!1*23)4/!%5-.,/-
ACS Paragon Plus Environment

Page 27 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
=
(#%&
&3ꢀ'=+&!)6ꢀ03<;')3ꢀ"!ꢀ<!#73+."Jꢀ8."'"<.';ꢀ."+3)36+@
A,W"(ꢁ.%43%2%"#&
&
3ꢀ'=+&!)6ꢀP.6&ꢀ+!ꢀ+&'"(ꢀ9".:3)6.+$ꢀ!8ꢀ%';<=++'ꢀ8!)ꢀ7)!:.0."Jꢀ+&3ꢀ8'<.;.+$ꢀ!8ꢀH/GDT/,ꢀ/%`B5,ꢀ
`B5,ꢀ'"0ꢀb DGBꢀ673<+)!7&!+!#3+3)ꢀ8)!#ꢀ+&3ꢀ5/ Dꢁ9B/Hꢀ7)!J)'#@ꢀ @ꢀ%@ꢀ.6ꢀ+&'"(8=;ꢀ+!ꢀ+&3ꢀ
9p%DãBbꢀ8!)ꢀ7)!:.0."Jꢀ'ꢀ83;;!P6&.7ꢀRB38@ꢀ2!Iꢀ?_gFeg?F_dM.NꢀH9DjU@ꢀA@ꢀ/@ꢀ.6ꢀ+&'"(8=;ꢀ+!ꢀ+&3ꢀ
/GBDãBbꢀ8!)ꢀ7)!:.0."Jꢀ'ꢀ83;;!P6&.7ꢀR6'"<+.!"ꢀ"=#*3)ꢀF>gF?fM_FFdNg?F_EDHTBD_U@ꢀA@ꢀAꢀ.6ꢀ
&'"(8=;ꢀ+!ꢀ9p%ꢀ8!)ꢀ5/DC!+&').ꢀ7!6+ꢀ0!<+!)';ꢀ83;;!P6&.7ꢀMB38@ꢀ2!Iꢀb@[D?g?FFeꢀMO/BNg%Wg_ED
fgF_f?N@ꢀb."'"<.';ꢀ'66.6+'"<3ꢀ8)!#ꢀ5/ DuOꢀM/'"<+.!"ꢀ#3#!ꢀ"!@ꢀef_M6'"<Ng/ gꢁg/K g_dpD
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
ꢁ
%
+
_
fg?F_eꢀ0+ꢀF>g__g?F_eNꢀ+!ꢀ5@ꢀ5@ꢀ&'6ꢀ';6!ꢀ*33"ꢀ0=;$ꢀ'<("!P;30J30@
J%)%*%",%&ꢀ
M_Nj'],ꢀT@ꢀp@ꢀb@Lꢀꢁ."&3.)!,ꢀS@ꢀT@ꢀT@Lꢀ/+=#78,ꢀW@ꢀ\@LꢀA;<è"+')',ꢀA@ꢀb@ꢀ%@Lꢀp!;&3",ꢀ/@Lꢀ
\
='&'*,ꢀS@Lꢀ%'0!),ꢀ\@LꢀT'+&!".ê)3,ꢀ%@LꢀC'&",ꢀ\@ꢀ/!8+ꢀ'"0ꢀW')0ꢀT!;3<=;3'O'630ꢀT'J"3+6ꢀ
x
GG
GG
GG
!8ꢀ b!)#=;'ꢀ RMH+)'0NTQ%=M!7*'NYU(/ꢀ RH+)'0 oB'0.<';ꢀ %'+.!",ꢀ T oT" ꢀ!)ꢀ %! ,ꢀ
?
?
X
!
7*'oC16+,'7&3"$;3"3*.6M!a'#'+!N,ꢀ/ꢀoꢀ/!;:3"+ꢀT!;3<=;36U,ꢀP.+&ꢀ'ꢀb=;;$ꢀG"+3);!<(30ꢀ
+)=<+=)3@ꢀE+#/- F=1-ꢀB-ꢀCZZZ,ꢀ9,ꢀ_[feD_[>d@ꢀ
/
M?Np&3!)J&3,ꢀ B@Lꢀ %=<!6,ꢀ ꢁ@Lꢀ A"0)=&,ꢀ T@Lꢀ %!6+36,ꢀ ã@ꢀ Dꢁ@Lꢀ 5!""'0.3=,ꢀ O@Lꢀ /&!:',ꢀ /@ꢀ
\;.J!"=<;3')ꢀX0D[8ꢀ%!#7!="06ꢀ'6ꢀ 3<+!"6ꢀ."ꢀ536.J"."Jꢀ/=7)'#!;3<=;')ꢀ/!;.0'/+'+3ꢀ
A)<&.+3<+=)36IꢀG#7'<+ꢀ!8ꢀ+&3ꢀ2'+=)3ꢀ!8ꢀS."(3)6ꢀ!"ꢀ+&3ꢀ/+)=<+=)';ꢀ5.:3)6.+$@ꢀE+#/- F=1-ꢀB-ꢀ
DeeL,ꢀ(&,ꢀ_fED?FX@
MXN5."<ë,ꢀT@LꢀS!"J,ꢀã@ꢀB@ꢀ/+)!"JꢀWꢀO."0."Jꢀ'"0ꢀ/3;3<+.:3ꢀp'6ꢀA06!)7+.!"ꢀP.+&."ꢀ+&3ꢀ
?
T.<)!7!)!=6ꢀ%!!)0."'+.!"ꢀ/!;.0ꢀTJM\%D% WD%\N@ꢀB-ꢀꢁ/-ꢀE+#/-ꢀG,.-ꢀDee\,ꢀ(&3,ꢀ
X
?
_F
e
? X
>
XEeD>XEE@
M[NO3)3"J=3),ꢀã@ꢀB@LꢀS';."03,ꢀH@ꢀT@LꢀT!)3"!,ꢀ @ꢀA"ꢀ!:3):.3Pꢀ!8ꢀ+&3ꢀ<&3#.6+)$ꢀ!8ꢀ&!#!ꢀ'"0ꢀ
3+3)!7!;$"=<;3')ꢀ7;'+."=#ꢀ<!#7!="06ꢀ<!"+'."."Jꢀ*).0J."Jꢀ'<3+$;.03ꢀM}D%í%BNꢀ;.J'"06@ꢀ
&
E,,1 -ꢀE+#/-ꢀ>#H-ꢀDeCe,ꢀ&9I,ꢀfX?DfEd@
MdN%!)!"'0!,ꢀH@Lꢀp';ë"DT'6<')ì6,ꢀã@ꢀB@Lꢀpì#3]Dp')<î',ꢀ%@ꢀã@LꢀS'=(&.",ꢀj@ꢀ%!3a.6+3"<3ꢀ!8ꢀ
83))!#'J"3+.6#ꢀ '"0ꢀ #3+';;.<ꢀ <!"0=<+.:.+$ꢀ ."ꢀ 'ꢀ #!;3<=;3D*'630ꢀ ;'$3)30ꢀ <!#7!="0@ꢀ
:!6=1#@ꢀDeee,ꢀI'2,ꢀ[[ED[[>@
ACS Paragon Plus Environment

Crystal Growth & Design
Page 28 of 35
1
2
3
4
5
6
7
8
9
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
MeN5'6,ꢀS@ꢀC@Lꢀ5)3P,ꢀT@ꢀp@ꢀO@Lꢀp&!6&,ꢀA@ꢀW3+3)!D#3+';;.<ꢀ+)."=<;3')ꢀ".<(3;MGGND<'0#.=#MGGNꢀ
<!#7!="06ꢀ!8ꢀ'ꢀ6';.<$;';0.#."3ꢀ;.J'"0ꢀP.+&ꢀ+&.!<$'"'+3,ꢀ<$'"'+3ꢀ'"0ꢀ'].03ꢀ.!"6IꢀG6!;'+.!"ꢀ
!
8ꢀ'ꢀ7'.)ꢀ!8ꢀ7!;$#!)7&6ꢀP.+&ꢀ+&.!<$'"'+3ꢀ.!"@ꢀJ<,14-ꢀE+%/-ꢀꢁ.6!@ꢀDeCT,ꢀKLI,ꢀ?[ED?d[@
MEN/3+&,ꢀꢁ@Lꢀ5'6,ꢀS@ꢀC@Lꢀ5)3P,ꢀT@ꢀp@ꢀO@Lꢀp&!6&,ꢀA@ꢀ/$"+&36.6,ꢀ%)$6+';ꢀ/+)=<+=)3,ꢀ'"0ꢀ
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
GG
GG
%
'+3<&!;'63ꢀA<+.:.+$ꢀ!8ꢀ &)33ꢀ )."=<;3')ꢀW3+3)!#3+';;.<ꢀ2. DT" ꢀ%!#7!="06ꢀ53).:30ꢀ
?
8)!#ꢀ'ꢀ/';3"' $73ꢀ/<&.88ꢀO'63ꢀS.J'"0@ꢀF=1-ꢀB-ꢀJ<,14-ꢀE+#/-ꢀDeCD,ꢀ??X?D??[?@
MfNO.6P'6,ꢀ /@Lꢀ 2'.$',ꢀ /@Lꢀ p!#3]Dp')<î',ꢀ %@ꢀ ã@Lꢀ p&!6&,ꢀ A@ꢀ /$"+&36.6ꢀ !8ꢀ +&3ꢀ 8.)6+ꢀ
&
3+3)!#3+';;.<ꢀ 6+')D6&'730ꢀ!a.0!D*).0J30ꢀ T"%=ꢀ <!#7!="0ꢀ '"0ꢀ .+6ꢀ <!":3)6.!"ꢀ ."+!ꢀ
X
ï
ï
ï
+
)."=<;3')ꢀ 673<.36ꢀ #!0=;'+30ꢀ *$ꢀ 763=0!&';.036ꢀ M2 ,ꢀ 2%/ ꢀ '"0ꢀ 2%\ NIꢀ /+)=<+=)';ꢀ
X
'"';$636ꢀ'"0ꢀ#'J"3+.<ꢀ7)!73)+.36@ꢀM!56,<ꢀN1!<"-ꢀDeCD,ꢀI(,ꢀ[e?D[EX@
M>NO.6P'6,ꢀ/@Lꢀp!#3]Dp')<î',ꢀ%@ꢀã@Lꢀ%;3#3"+3Dã='",ꢀã@ꢀT@LꢀO3"#'"6!=),ꢀ/@Lꢀp&!6&,ꢀA@ꢀ
GG
GG
/
=7)'#!;3<=;')ꢀ?5gX5ꢀG6!#3).6#ꢀ."ꢀ'ꢀ%!#7!="0ꢀ%!"+'."."JꢀW3+3)!#3+';;.<ꢀ%= %! ꢀ
?
2!036ꢀ'"0ꢀ5.<$'"'#.03ꢀO).0J36@ꢀJ<,14-ꢀE+#/-ꢀDeCK,ꢀ9K,ꢀ?[[_D?[[>@
M_FNO'++3",ꢀ/@ꢀB@LꢀB!*6!",ꢀB@Lꢀã3"63",ꢀꢁ@LꢀT!=*')'(.,ꢀO@LꢀT=))'$,ꢀC@ꢀ/@ꢀ/+)=<+=)3ꢀ'"0ꢀ
GG
GG
GG
#
!;3<=;')ꢀ#'J"3+.6#ꢀ!8ꢀ+&3ꢀ)=+.;3D)3;'+30ꢀ<!#7!="06ꢀTM0<'N,ꢀTꢀoꢀ%! ,ꢀ2. ,ꢀ%= ,ꢀ0<'ꢀoꢀ
?
Ö
0
.<$'"'#.03,ꢀ2M%2N @ꢀE+#/-ꢀE,//=<-ꢀCZZc,ꢀ[X>D[[F@
?
M__N%&!P,ꢀq@ꢀT@LꢀO).++!",ꢀ5@ꢀ &3ꢀ<)$6+';ꢀ6+)=<+=)36ꢀ!8ꢀ0.#3+&$;+&';;.=#ꢀ+).<$'"!#3+&.03ꢀ'"0ꢀꢀꢀꢀꢀꢀꢀꢀꢀꢀ
0
.#3+&$;+&';;.=#ꢀ0.<$'"'#.03@ꢀꢁ.6!ꢀE1*"6!55,41-ꢀG#.6-ꢀOPꢀG61=.6-ꢀG.%-ꢀCZ[\,ꢀK(,ꢀ_>X[D
_
>XE@
M_?N/&.,ꢀq@ꢀã@Lꢀ%&3",ꢀ`@ꢀ @LꢀS.,ꢀq@ꢀk@Lꢀ`=3,ꢀk@Lꢀq!=,ꢀ`@ꢀk@ꢀꢁ*M0<'NM0<'ñoñ0.<$'"'#.03NIꢀ'ꢀ
?
"!:3;ꢀX5ꢀ<!#7!="0ꢀP.+&ꢀ="=6=';ꢀ<!!)0."'+.!"ꢀ#!036ꢀ!8ꢀ0.<$'"'#.03@ꢀ:#?ꢀB-ꢀE+#/-ꢀ
DeeD,ꢀ&Q,ꢀ_E__D_E_X@
M_XNC')3.6,ꢀ%@ꢀT@LꢀW3),ꢀãDW@Lꢀ/+37&3"6,ꢀꢁ@ꢀu@LꢀT!!)3,ꢀã@p@LꢀT.;;3),ꢀã@/@ꢀ/+)=<+=)3ꢀ'"0ꢀ
GG
T'J"3+.<ꢀ\)03)."Jꢀ!8ꢀ+&3ꢀA"!#';!=6ꢀS'$3)30ꢀM?5Nꢀb3)).#'J"3+ꢀR2H+UT" M%2Nꢀ'"0ꢀ
[
?
X
f
GG
X5ꢀ O).0J30DS'$3)30ꢀ A"+.83))!#'J"3+ꢀ R2H+UT" M%2Nꢀ ꢁ)=66.'"ꢀ O;=3ꢀ A"';!J=36@ꢀ
[
X
E
E+#/-ꢀF=1-ꢀB-ꢀDeCD,ꢀ(2,ꢀ>?f_D>?ff@ꢀ
M_[Nu'"J,ꢀ%@ꢀS@Lꢀk&'"J,ꢀkDO@Lꢀb=,ꢀã@Lꢀ`=,ꢀq@Lꢀk&=,ꢀ5DB@ꢀAꢀ23Pꢀ{b=;;$ꢀB30=<30|ꢀ
ꢁ!;$!a!:'"'0'+3ꢀ
%!"6+)=<+30ꢀ
8)!#ꢀ
2'"!6.]30ꢀ
).'"J;3D/&'730ꢀ
GGG
Gj
>D
Rj j ꢁ\ M5A%WNU ꢀ%;=6+3)ꢀA".!"6ꢀHa&.*.+."Jꢀb3)).#'J"3+.<ꢀG"+3)'<+.!"6@ꢀE+#/-ꢀ
X
_f
e
eF
X
F=1-ꢀB-ꢀDeCD,ꢀ(2,ꢀ__>F>D__>_?@
ACS Paragon Plus Environment

Page 29 of 35
Crystal Growth & Design
1
2
3
4
5
6
7
8
9
M_dNã3!",ꢀG@ꢀB@Lꢀ/=",ꢀS@Lꢀ23J)=,ꢀO@Lꢀj'"ꢀ5=$"3,ꢀB@ꢀꢁ@Lꢀ5."<ó,ꢀT@LꢀW')).6,ꢀ @ꢀ5@ꢀ/!;.0D/+'+3ꢀ
B30!aꢀ/P.+<&."Jꢀ!8ꢀT'J"3+.<ꢀHa<&'"J3ꢀ'"0ꢀH;3<+)!".<ꢀ%!"0=<+.:.+$ꢀ."ꢀ'ꢀO3"]!c=."!.0D
GG
O).0J30ꢀT" ꢀ%&'."ꢀ%!#7!="0@ꢀB-ꢀꢁ/-ꢀE+#/-ꢀG,.-ꢀDeCL,ꢀ(K2,ꢀedfXDed>F@
M_eN !"J,ꢀãDꢁ@Lꢀ/&'!,ꢀb@Lꢀã="ꢀ '!,ꢀã@LꢀW='"J,ꢀBDO@Lꢀk&3"J,ꢀSD/@ꢀT.<)!P':3DA66.6+30ꢀ
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2
2
2
2
3
3
3
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
1
2
3
4
5
6
7
8
9
0
/
$"+&36.6ꢀ!8ꢀ'ꢀb3)).#'J"3+.<ꢀ5!03<'"=<;3')ꢀG)!"MGGGNꢀ%!#7;3aꢀP.+&ꢀ'ꢀb3M\WN %=*'"3ꢀ
[ [ꢀ
%!)3@ꢀJ<,14-ꢀE+#/-DeCC,ꢀ9',ꢀ?FeED?Fe>@
M_ENp')<î'Dp='03))'#',ꢀT@LꢀT!"+3)!D%'*)3)',ꢀT@ꢀH@LꢀT!)ë",ꢀH@LꢀA;').!Db)'"<!,ꢀT@ꢀA@Lꢀ
b=3"+36D%!*'6,ꢀS@H@LꢀT'<î'6DBî!6,ꢀH@LꢀH67')]'Dꢁ!"<3,ꢀW@ꢀH@Lꢀb=3"+36DT!"+3)!,ꢀT@ꢀH@ꢀ
S!"JDꢀ'"0ꢀ/&!)+DB'"J3ꢀ/+)=<+=)3ꢀ!8ꢀb3)).#'J"3+.<ꢀG)!"D%&)!#.=#ꢀT'J&3#.+36@ꢀJ<,14-ꢀ
E+#/-ꢀDeC\,ꢀ9I,ꢀ__?FFD__?Ff@
M_fNA"0)=&,ꢀT@ꢀW3+3)!+).#3+';;.<ꢀ<!#7;3a36ꢀ."ꢀ#!;3<=;')ꢀ#'J"3+.6#@ꢀE+#/-ꢀE,//=<@ꢀDeCc,ꢀ
9
I,ꢀXdd>DXdEE@
M_>NG63,ꢀ @LꢀG6&.0',ꢀ @LꢀW'6&.]=#3,ꢀ5@LꢀGP'6'(.,ꢀb@Lꢀ2!J'#.,ꢀ @ꢀb3))!ꢀ'"0ꢀb3)).#'J"3+.<ꢀ
%
&'."6ꢀ!8ꢀ&."DO).0J30ꢀ%!773)MGGNꢀ'"0ꢀT'"J'"363MGGNꢀ'"0ꢀ&""DO).0J30ꢀT'"J'"363MGGNꢀ
!#7;3a36ꢀ M&."Nꢀ [,[,d,dD 3+)'#3+&$;.#.0']!;."D_D!a$;L&""N[,[,d,dD
+)'#3+&$;.#.0']!;."D_D!a$;ꢀXD\a.03N@ꢀJ<,14-ꢀE+#/-ꢀDeeT,ꢀI&,ꢀe_FeDe__X@
M?FN%.+3(,ꢀ%@LꢀW3))36Dꢁ'P;.6,ꢀ/@Lꢀ/+'<(,ꢀ @ꢀ5@ꢀꢁ@ꢀS!Pꢀ 3#73)'+=)3ꢀ/$"+&3636ꢀ'"0ꢀB3'<+.:.+$ꢀ
8ꢀ%=\ꢀA<+.:3D/.+3ꢀT!03;6@ꢀꢁ..-ꢀE+#/-ꢀ>#"-ꢀDeC\,ꢀI2,ꢀ?[?[D?[XX@
%
3
!
?
?
M?_N/!;!#!",ꢀH@ꢀG@Lꢀ/')'"J.,ꢀB@Lꢀu!3)+."(,ꢀã@ꢀ/@LꢀA=J=6+."3,ꢀA@ꢀã@Lꢀq!!"ꢀã@Lꢀp&!6&,ꢀ/@ꢀ\ꢀ'"0ꢀ
?
2?
\ꢀA<+.:'+.!"ꢀ*$ꢀO.D,ꢀ ).D,ꢀ'"0ꢀ 3+)'"=<;3')ꢀ%=ꢀ%;=6+3)6ꢀ."ꢀO.!;!J$@ꢀꢁ..-ꢀE+#/-ꢀ>#"@ꢀ
Dee[,ꢀI',ꢀdf_Dd>_@
M??NT=(&3)h33,ꢀ %@Lꢀ u3$&3)#=3;;3),ꢀ @Lꢀ O!+&3,ꢀ H@Lꢀ B3"+6<&;3),ꢀ H@Lꢀ %&'=0&=).,ꢀ ꢁ@ꢀ Aꢀ
3
+)'<!773)MGGND 3+)')'0.<';ꢀ%=*!.0';ꢀ%!)3ꢀ'"0ꢀG+6ꢀB3'<+.:.+$ꢀ'6ꢀ'ꢀb="<+.!"';ꢀT!03;ꢀ!8ꢀ
ꢁ&3"!a']."!"3ꢀ/$"+&'63@ꢀJ<,14-ꢀE+#/@ꢀDee[,ꢀIQ,ꢀ>f>dD>>Fd@
M?XNO'"=,ꢀC@ꢀ/@Lꢀ%&'++!7'0&$'$,ꢀ @LꢀO'"3)h33,ꢀA@LꢀO&'++'<&')$',ꢀ/@Lꢀ/=)36&,ꢀH@Lꢀ23+&'h.,ꢀT@Lꢀ
k'"J)'"0!,ꢀH@Lꢀ5'6,ꢀ5@ꢀ%'+3<&!;ꢀ\a.0'63ꢀA<+.:.+$ꢀ!8ꢀ'ꢀ/3).36ꢀ!8ꢀ23Pꢀ5."=<;3')ꢀ
%
!773)MGGNꢀ%!#7!="06ꢀP.+&ꢀX,dD5 O%ꢀ'"0ꢀ %%ꢀ'6ꢀ/=*6+)'+36Iꢀ/$"+&3636,ꢀ`D)'$ꢀ%)$6+';ꢀ
/+)=<+=)36,ꢀ/73<+)!6<!7.<ꢀ%&')'<+3).]'+.!"ꢀ!8ꢀ+&3ꢀA00=<+6ꢀ'"0ꢀC."3+.<ꢀ/+=0.36@ꢀJ<,14-ꢀ
E+#/@ꢀDeec,ꢀI3,ꢀEFfXDEF>X@
ACS Paragon Plus Environment