% --------------------------------------------------------------------------
% the CHEMFORMULA package
%
%   typeset chemical compounds and reactions
%
% --------------------------------------------------------------------------
% Clemens Niederberger
% --------------------------------------------------------------------------
% https://github.com/cgnieder/chemformula/
% contact@mychemistry.eu
% --------------------------------------------------------------------------
% If you have any ideas, questions, suggestions or bugs to report, please
% feel free to contact me.
% --------------------------------------------------------------------------
% Copyright 2011-2015 Clemens Niederberger
%
% This work may be distributed and/or modified under the
% conditions of the LaTeX Project Public License, either version 1.3
% of this license or (at your option) any later version.
% The latest version of this license is in
%   http://www.latex-project.org/lppl.txt
% and version 1.3 or later is part of all distributions of LaTeX
% version 2005/12/01 or later.
%
% This work has the LPPL maintenance status `maintained'.
%
% The Current Maintainer of this work is Clemens Niederberger.
% --------------------------------------------------------------------------
\RequirePackage{ expl3 , xparse , l3keys2e , tikz , amstext , xfrac , nicefrac, scrlfile }
\usetikzlibrary{arrows.meta}
\def\chemformula@version{4.12a}
\def\chemformula@date{2015/08/19}

\ProvidesExplPackage
  {chemformula}
  {\chemformula@date}
  {\chemformula@version}
  {typeset chemical compounds and reactions}

% --------------------------------------------------------------------------
% warning and error messages:
\msg_new:nnn {chemformula} {missing-argument}
  {
    Maybe~you've~forgotten~to~add~the~second~argument~to~name~syntax?~
    "!(<name>)(<chemformula>)".\\
    Or~you~have~forgotten~to~add~a~group~between~an~exclamation~mark~and~
    the~following~parenthesis?~"!~{}()"\\
    Either~way~-~I~don't~know~what~to~do~ \msg_line_context: .
  }

\msg_new:nnn {chemformula} {new-arrow}
  {
    You've~tried~to~define~the~arrow~type~\tl_to_str:n {#1} \c_space_tl with
    ~\token_to_str:N \NewChemArrow \c_space_tl but~it~already~exists.
    ~Choose~another~name.
  }

\msg_new:nnn {chemformula} {renew-arrow}
  {
    You've~tried~to~renew~the~arrow~type~\tl_to_str:n {#1} ~but~it~doesn't~
    exist.
  }

\msg_new:nnn {chemformula} {new-bond}
  {
    You've~tried~to~define~the~bond~type~\tl_to_str:n {#1} \c_space_tl with
    ~\token_to_str:N \NewChemBond \c_space_tl but~it~already~exists.
    ~Choose~another~name.
  }

\msg_new:nnn {chemformula} {renew-bond}
  {
    You've~tried~to~renew~the~bond~type~\tl_to_str:n {#1} ~but~it~doesn't~
    exist.
  }

\msg_new:nnn {chemformula} {new-compound-property}
  {
    You've~ tried~ to~ define~ the~ compound~ property~ `#1'~ with~
    \token_to_str:N \NewChemCompoundProperty \c_space_tl but~ a~ property~
    `#1'~ already~ exists.~ Choose~ another~ symbol.
  }

\msg_new:nnn {chemformula} {renew-compound-property}
  {
    You've~ tried~ to~ redefine~ the~ compound~ property~ `#1'~ with~
    \token_to_str:N \RenewChemCompoundProperty \c_space_tl but~ a~ property~
    `#1'~ doesn't~ seem~ to~ exist.
  }
  
\msg_new:nnn {chemformula} {new-addition-symbol}
  {
    You've~ tried~ to~ define~ the~ addition~ symbol~ `#1'~ (input~ symbol:~
    `#2')~ with~ \token_to_str:N \NewChemAdditionSymbol \c_space_tl but~ a~
    symbol~ with~ the~ name~ `#1'~ or~ the~ input~ `#2'~ already~ exists.~
    Choose~ another~ name/input.
  }

\msg_new:nnn {chemformula} {renew-addition-symbol}
  {
    You've~ tried~ to~ redefine~ the~ addition~ symbol~ `#1'~ (input~ symbol:~
    `#2')~ but~ a~ symbol~ with~ the~ name~ `#1'~ or~ input~ `#2' doesn't~
    exist.
  }

\msg_new:nnn {chemformula} {new-symbol}
  {
    You've~ tried~ to~ define~ the~ symbol~ `#1'~ with~ \token_to_str:N
    \NewChemSymbol \c_space_tl but~ a~ symbol~ `#1'~ already~ exists.~
    Choose~ another~ input.
  }

\msg_new:nnn {chemformula} {renew-symbol}
  {
    You've~ tried~ to~ redefine~ the~ symbol~ `#1'~ with~ \token_to_str:N
    \NewChemSymbol \c_space_tl but~ a~ symbol~ `#1'~ doesn't~ exist.
  }

\msg_new:nnn {chemformula} {command-deprecated}
  {
    The~command~\token_to_str:N #1 \c_space_tl is~deprecated.~Use~
    \token_to_str:N #2 \c_space_tl instead.
  }

\cs_new_protected:Npn \chemformula_define_deprecated:NNn #1#2#3
  {
    \cs_new_protected:Npn #1
      {
        \msg_warning:nnnn {chemformula} { command-deprecated }
          {#1} {#2}
        #3
      }
  }

% #1: deprecated macro
% #2: replacement macro
% #3: code
\NewDocumentCommand \DeprecatedFormulaCommand { mmm }
  { \chemformula_define_deprecated:NNn #1 #2 {#3} }

\cs_new_protected:Npn \chemformula_new_macroset:nnn #1#2#3
  {
    \exp_args:Nc \NewDocumentCommand {NewChem#1} {#2}
      {
        \cs_if_free:NTF ##1
          { #3 }
          { \msg_error:nnn {chemformula} {new-#1} {##1} }
      }
    \exp_args:Nc \NewDocumentCommand {RenewChem#1} {#2}
      {
        \cs_if_free:NTF ##1
          { \msg_error:nnn {chemformula} {renew-#1} {##1} }
          { #3 }
      }
    \exp_args:Nc \NewDocumentCommand {DeclareChem#1} {#2} {#3}
    \exp_args:Nc \NewDocumentCommand {ProvideChem#1} {#2}
      { \cs_if_free:NT ##1 { #3 } }
    \msg_new:nnn {chemformula} {new-#1}
      {
        You've~ tried~ to~ define~ a~ #1~ with~ \token_to_str:N
        \NewChem #1 ,~ but~ the~ command~ sequence~ \token_to_str:N ##1
        \c_space_tl already~ exists.~ Please~ choose~ another~ name.
      }
    \msg_new:nnn {chemformula} {renew-#1}
      {
        You've~ tried~ to~ renew~ the~ #1~ \token_to_str:N ##1 ,~ but~
        it~ doesn't~ exist.
      }
  }

% --------------------------------------------------------------------------
% variants of kernel functions:
\cs_generate_variant:Nn \keys_set:nn       { nV }
\cs_generate_variant:Nn \tl_if_blank:nF    { V }
\cs_generate_variant:Nn \tl_if_in:nnT      { x , nV }
\cs_generate_variant:Nn \prop_get:Nn       { NV }
\cs_generate_variant:Nn \tl_set_rescan:Nnn { NnV }
\cs_generate_variant:Nn \dim_set:Nn        { NV }

% --------------------------------------------------------------------------
% VARIABLES
% temporary variables:
\tl_new:N  \l__chemformula_tmpa_tl
\tl_new:N  \l__chemformula_tmpb_tl
\tl_new:N  \l__chemformula_tmpc_tl

\dim_new:N \l__chemformula_tmpa_dim
\dim_new:N \l__chemformula_tmpb_dim

\int_new:N \l__chemformula_tmpa_int
\int_new:N \l__chemformula_tmpb_int

\box_new:N \l__chemformula_tmpa_box
\box_new:N \l__chemformula_tmpb_box

\seq_new:N   \l__chemformula_tmpa_seq

% booleans:
% this one is officially used to detect wether we're in \ch or not:
\bool_new:N      \l_chemformula_inside_ch_bool
% those are private:
\bool_new:N      \l_chemformula_formal_charges_bool
\bool_new:N      \l_chemformula_formal_chem_bool
\bool_set_true:N \l_chemformula_formal_chem_bool
\bool_new:N      \l__chemformula_options_bool
\bool_new:N      \l__chemformula_is_option_bool
\bool_new:N      \l__chemformula_stoich_bool
\bool_new:N      \l__chemformula_no_stoich_bool
\bool_new:N      \l__chemformula_is_addition_symbol_bool
\bool_new:N      \l__chemformula_is_symbol_bool
\bool_new:N      \l__chemformula_is_arrow_bool
\bool_new:N      \l__chemformula_is_name_bool
\bool_new:N      \l__chemformula_stoich_is_iupac_bool
\bool_new:N      \l__chemformula_stoich_parse_iupac_bool
\bool_new:N      \l__chemformula_first_last_text_bool
\bool_new:N      \l__chemformula_first_last_double_bool
\bool_new:N      \l__chemformula_first_last_single_bool
\bool_new:N      \l__chemformula_first_last_math_bool
\bool_new:N      \l__chemformula_first_last_dollar_bool
\bool_new:N      \l__chemformula_first_last_mathbraces_bool
\bool_new:N      \l__chemformula_number_style_math_bool
\bool_new:N      \l__chemformula_charge_style_math_bool
\bool_new:N      \l__chemformula_sub_bool
\bool_new:N      \l__chemformula_sup_bool
\bool_new:N      \l__chemformula_is_isotope_bool
\bool_new:N      \l__chemformula_xfrac_bool
\bool_new:N      \l__chemformula_nicefrac_bool
\bool_new:N      \l__chemformula_mathfrac_bool
\bool_set_true:N \l__chemformula_mathfrac_bool
\bool_new:N      \l__chemformula_fss_bool
\bool_new:N      \l__chemformula_fontspec_bool
\bool_new:N      \l__chemformula_fss_family_bool
\bool_new:N      \l__chemformula_fss_series_bool
\bool_new:N      \l__chemformula_fss_shape_bool
\bool_new:N      \l__chemformula_name_width_bool
\bool_new:N      \l__chemformula_charge_full_shift_bool
\bool_new:N      \l__chemformula_tikzexternaldisable_bool
\bool_set_true:N \l__chemformula_tikzexternaldisable_bool
\bool_new:N      \l__chemformula_kroegervink_bool

% dimensions:
\dim_new:N  \l__chemformula_arrow_length_dim
\dim_new:N  \l__chemformula_arrow_label_height_dim
\dim_new:N  \l__chemformula_arrow_label_offset_dim
\dim_set:Nn \l__chemformula_arrow_label_offset_dim { 2pt }
\dim_new:N  \l__chemformula_arrow_minimum_length_dim
\dim_new:N  \l__chemformula_arrow_shortage_dim
\dim_new:N  \l__chemformula_arrow_offset_dim
\dim_new:N  \l__chemformula_arrow_yshift_dim
\dim_set:Nn \l__chemformula_arrow_yshift_dim { 0pt }
\dim_new:N  \l__chemformula_radical_radius_dim
\dim_set:Nn \l__chemformula_radical_radius_dim { .2ex }
\dim_new:N  \l__chemformula_radical_hshift_dim
\dim_set:Nn \l__chemformula_radical_hshift_dim { .15em }
\dim_new:N  \l__chemformula_radical_vshift_dim
\dim_set:Nn \l__chemformula_radical_vshift_dim { .5ex }
\dim_new:N  \l__chemformula_radical_space_dim
\dim_set:Nn \l__chemformula_radical_space_dim { .3em }
\dim_new:N  \l__chemformula_arrow_head_dim
\dim_new:N  \l__chemformula_name_dim
\dim_new:N  \l__chemformula_adduct_space_dim
\dim_set:Nn \l__chemformula_adduct_space_dim { .1333em }
\dim_new:N  \l__chemformula_charge_shift_dim
\dim_set:Nn \l__chemformula_charge_shift_dim { .5ex }
\dim_new:N  \l__chemformula_subscript_shift_dim
\dim_new:N  \l__chemformula_superscript_shift_dim
\dim_new:N  \l__chemformula_subscript_dim
\dim_zero:N \l__chemformula_subscript_dim
\dim_new:N  \l__chemformula_superscript_dim
\dim_zero:N \l__chemformula_superscript_dim
\dim_new:N  \l__chemformula_bond_dim
\dim_set:Nn \l__chemformula_bond_dim { .5833em }
\dim_new:N  \l__chemformula_bond_space_dim
\dim_set:Nn \l__chemformula_bond_space_dim { .07em }
\dim_new:N  \l__chemformula_elspec_pair_distance_dim
\dim_set:Nn \l__chemformula_elspec_pair_distance_dim { 1ex }
\dim_new:N  \l__chemformula_elspec_pair_line_length_dim
\dim_set:Nn \l__chemformula_elspec_pair_line_length_dim { 1.5ex }
\dim_new:N  \l__chemformula_elspec_pair_width_dim
\dim_set:Nn \l__chemformula_elspec_pair_width_dim { 1pt }
\dim_new:N  \l__chemformula_kroegervink_positive_radius_dim
\dim_set:Nn \l__chemformula_kroegervink_positive_radius_dim { .3ex }
\dim_new:N  \l__chemformula_kroegervink_positive_hshift_dim
\dim_set:Nn \l__chemformula_kroegervink_positive_hshift_dim { .15em }
\dim_new:N  \l__chemformula_kroegervink_positive_vshift_dim
\dim_set:Nn \l__chemformula_kroegervink_positive_vshift_dim { .5ex }
\dim_new:N  \l__chemformula_kroegervink_positive_space_dim
\dim_set:Nn \l__chemformula_kroegervink_positive_space_dim { .4em }

% skips:
\skip_new:N  \l__chemformula_stoich_space_skip
\skip_set:Nn \l__chemformula_stoich_space_skip { .1667em plus .0333em minus .0117em }
\skip_new:N  \l__chemformula_math_space_skip
\skip_set:Nn \l__chemformula_math_space_skip { .1667em plus .0333em minus .0117em }

% integers:
\int_new:N   \l__chemformula_count_tokens_int
\int_new:N   \g__chemformula_lewis_int

% token lists:
\tl_new:N     \l__chemformula_compound_sep_tl
\tl_set:Nn    \l__chemformula_compound_sep_tl { .5em }
\tl_new:N     \l__chemformula_compound_tl
\tl_new:N     \l__chemformula_arrow_ratio_tl
\tl_set:Nn    \l__chemformula_arrow_ratio_tl { .6 }
\tl_new:N     \l__chemformula_radical_style_tl
\tl_new:N     \l__chemformula_arrow_head_tl
\tl_set:Nn    \l__chemformula_arrow_head_tl { cf }
\tl_new:N     \l__chemformula_upper_label_tl
\tl_new:N     \l__chemformula_lower_label_tl
\tl_new:N     \l__chemformula_arrow_style_tl
\tl_new:N     \l__chemformula_arrow_label_style_tl
\tl_set:Nn    \l__chemformula_arrow_label_style_tl { \footnotesize }
\tl_new:N     \l__chemformula_arrow_tmp_tl
\tl_new:N     \l__chemformula_arrow_type_tl
\tl_new:N     \l__chemformula_arrow_penalty_tl
\tl_set:Nn    \l__chemformula_arrow_penalty_tl { 0 }
\tl_new:N     \l__chemformula_arrow_offset_tl
\tl_set:Nn    \l__chemformula_arrow_offset_tl { .75em }
\tl_new:N     \l__chemformula_bond_penalty_tl
\tl_set:Nn    \l__chemformula_bond_penalty_tl { 10000 }
\tl_new:N     \l__chemformula_name_tmp_tl
\tl_new:N     \l__chemformula_chemformula_tmpa_tl
\tl_new:N     \g__chemformula_options_tl
\tl_new:N     \g__chemformula_output_tl
\tl_new:N     \l__chemformula_input_tl
\tl_new:N     \l__chemformula_stoich_tl
\tl_new:N     \l__chemformula_decimal_output_tl
\tl_set:Nn    \l__chemformula_decimal_output_tl { . }
\tl_new:N     \l__chemformula_font_family_tl
\tl_set_eq:NN \l__chemformula_font_family_tl \f@family
\tl_new:N     \l__chemformula_font_series_tl
\tl_set_eq:NN \l__chemformula_font_series_tl \f@series
\tl_new:N     \l__chemformula_font_shape_tl
\tl_set_eq:NN \l__chemformula_font_shape_tl \f@shape
\tl_new:N     \l__chemformula_format_tl
\tl_new:N     \l__chemformula_fontspec_options_tl
\tl_new:N     \l__chemformula_fontspec_argument_tl
\tl_new:N     \l__chemformula_name_format_tl
\tl_set:Nn    \l__chemformula_name_format_tl { \scriptsize\centering }
\tl_new:N     \l_chemormula_sup_super_factor_tl
\tl_new:N     \l__chemformula_subscript_shift_additional_tl
\tl_set:Nn    \l__chemformula_subscript_shift_additional_tl { 0pt }
\tl_new:N     \l__chemformula_superscript_shift_additional_tl
\tl_set:Nn    \l__chemformula_superscript_shift_additional_tl { 0pt }
\tl_new:N     \l__chemformula_subscript_tl
\tl_new:N     \l__chemformula_superscript_tl
\tl_new:N     \l__chemformula_elspec_angle_tl
\tl_new:N     \l__chemformula_elspec_radius_tl
\tl_set:Nn    \l__chemformula_elspec_radius_tl { .5ex }
\tl_new:N     \l__chemformula_elspec_default_type_tl
\tl_set:Nn    \l__chemformula_elspec_default_type_tl { pair }
\tl_const:Nx  \c_chemformula_colon_tl { \token_to_str:N : }
\tl_new:N     \l__chemformula_kroegervink_positive_style_tl
\tl_new:N     \l__chemformula_kroegervink_neutral_tl
\tl_set:Nn    \l__chemformula_kroegervink_neutral_tl { $\times$ }

% property lists:
\prop_new:N \l__chemformula_arrows_code_prop
\prop_new:N \l__chemformula_cmpd_prop
\prop_new:N \l__chemformula_bonds_prop
\prop_new:N \l__chemformula_stoich_prop
\prop_new:N \l__chemformula_charge_prop
\prop_new:N \l__chemformula_numbers_prop
\prop_new:N \l__chemformula_no_stoich_prop
\prop_new:N \l__chemformula_lewis_elspec_types_prop
\prop_new:N \l__chemformula_kroegervink_prop

% sequences:
\seq_new:N \l__chemformula_arrows_type_seq
\seq_new:N \l__chemformula_input_seq

% boxes:
\box_new:N \l__chemformula_arrow_arg_i_box
\box_new:N \l__chemformula_arrow_arg_ii_box
\box_new:N \l__chemformula_superscript_box
\box_new:N \l__chemformula_subscript_box

% --------------------------------------------------------------------------
% general and helper functions:
\cs_new:Npn \chemformula_tikz:nn #1#2
  { \tikz [ #1 ] {#2} }
\cs_generate_variant:Nn \chemformula_tikz:nn { xn,nf }

\cs_new:Npn \chemformula_draw:nn #1#2
  { \draw [ #1 ] #2 ;  }
\cs_generate_variant:Nn \chemformula_draw:nn { xn,nx,xx,xf,Vn }

\cs_new:Npn \chemformula_node:nn #1#2
  { \node [ #1 ] {#2}  ;  }
\cs_generate_variant:Nn \chemformula_node:nn { x }

\cs_new:Npn \chemformula_node:nnn #1#2#3
  { \node [ #1 ] ( #2 ) {#3}  ;  }
\cs_generate_variant:Nn \chemformula_node:nnn { nx }

\cs_new:Npn \chemformula_allow_break:
  { \tex_penalty:D \c_zero }

\cs_new_protected:Npn \chemformula_leave_vmode:
  { \hbox_unpack:N \c_empty_box }

\cs_new:Npn \chemformula_nobreak:
  { \tex_penalty:D \c_ten_thousand }

\cs_new:Npn \chemformula_skip_nobreak:N #1
  {
    \chemformula_nobreak:
    \skip_horizontal:N #1
    \chemformula_nobreak:
  }
\cs_generate_variant:Nn \chemformula_skip_nobreak:N {c}

\cs_new_protected:Npn \chemformula_skip_nobreak_penalty:Nn #1#2
  {
    \chemformula_nobreak:
    \skip_horizontal:N #1
    \tex_penalty:D #2 \scan_stop:
  }
\cs_generate_variant:Nn \chemformula_skip_nobreak_penalty:Nn {c}
% \binoppenalty=\maxdimen
% \relpenalty=\maxdimen

\cs_new_protected:Npn \chemformula_dim_to_width:Nn #1#2
  {
    \hbox_set:Nn \l__chemformula_tmpa_box {#2}
    \dim_set:Nn #1 { \box_wd:N \l__chemformula_tmpa_box }
    \box_clear:N \l__chemformula_tmpa_box
  }

% an l3 conditional that can test 2e's conditionals that go like
%   \iffoo ... \else ... \fi
% see http://tex.stackexchange.com/a/119806/5049
\prg_new_conditional:Npnn \chemformula_latex_if:n #1 {p,T,F,TF}
  { \use:c { if #1 } \prg_return_true: \else: \prg_return_false: \fi: }

% --------------------------------------------------------------------------
% prevent externalisation of tikz parts of the formulae:
\AtBeginDocument { \providecommand \tikzexternaldisable {} }

\keys_define:nn { chemformula }
  {
    tikz-external-disable .bool_set:N  =
      \l__chemformula_tikzexternaldisable_bool
  }

\cs_new_protected:Npn \chemformula_tikzexternaldisable:
  {
    \bool_if:NT \l__chemformula_tikzexternaldisable_bool
      { \tikzexternaldisable }
  }

% --------------------------------------------------------------------------
% circled charge signs:
\cs_new_protected:Npn \chemformula_fplus:
  { \ensuremath { \__chemformula_fplus: } }

\cs_new:Npn \__chemformula_fplus:
  { \mathpalette \__chemformula_fplus_aux: \bigcirc }

\cs_new:Npn \__chemformula_fplus_aux: #1#2
  {
    \ooalign
      {
        \tex_hfil:D
        \c_math_toggle_token
          #1
          \chemformula_plain_plus:
        \c_math_toggle_token
        \tex_hfil:D
        \tex_cr:D
        \tex_hfil:D
        \c_math_toggle_token #1#2 \c_math_toggle_token
        \tex_hfil:D
        \tex_cr:D
      }
  }

\cs_new_protected:Npn \chemformula_fminus:
  { \ensuremath { \__chemformula_fminus: } }

\cs_new:Npn \__chemformula_fminus:
  { \mathpalette \__chemformula_fminus_aux_aux: \bigcirc }

\cs_new:Npn \__chemformula_fminus_aux_aux: #1#2
  {
    \ooalign
      {
        \tex_hfil:D
        \c_math_toggle_token
          #1
          \chemformula_plain_minus:
        \c_math_toggle_token
        \tex_hfil:D
        \tex_cr:D
        \tex_hfil:D
        \c_math_toggle_token #1#2 \c_math_toggle_token
        \tex_hfil:D
        \tex_cr:D
      }
  }

\cs_new_protected:Npn \chemformula_plain_plus:
  {
    \bool_if:NTF \l__chemformula_charge_style_math_bool
      { \ensuremath { + } }
      { \mode_if_math:TF { \text { + } } { + } }
  }

\cs_new_protected:Npn \chemformula_formal_plus:
  {
    \bool_if:NTF \l_chemformula_formal_chem_bool
      { \chemformula_fplus: }
      {
        \mode_if_math:TF
          { \oplus }
          { \c_math_toggle_token \oplus \c_math_toggle_token }
      }
  }

\cs_new_protected:Npn \chemformula_plus:
  {
    \bool_if:NTF \l_chemformula_formal_charges_bool
      { \chemformula_formal_plus: }
      { \chemformula_plain_plus: }
  }

\cs_new_protected:Npn \chemformula_plain_minus:
  {
    \bool_if:NTF \l__chemformula_charge_style_math_bool
      { \ensuremath { - } }
      { \mode_if_math:TF { \text { \textendash } } { \textendash } }
  }

\cs_new_protected:Npn \chemformula_formal_minus:
  {
    \bool_if:NTF \l_chemformula_formal_chem_bool
      { \chemformula_fminus: }
      {
        \mode_if_math:TF
          { \ominus }
          { \c_math_toggle_token \ominus \c_math_toggle_token }
      }
  }
  
\cs_new_protected:Npn \chemformula_minus:
  {
     \bool_if:NTF \l_chemformula_formal_charges_bool
      { \chemformula_formal_minus: }
      { \chemformula_plain_minus: }
  }

% --------------------------------------------------------------------------
% Some basic internal commands:

\cs_new_protected:Npn \chemformula_radical_or_decimal:
  {
    \peek_meaning:NTF \c_group_begin_token
      { \chemformula_decimal: }
      { \chemformula_radical: }
  }

\cs_new_protected:Npn \chemformula_radical:
  {
    \hbox_overlap_right:n
      {
        \chemformula_tikz:xn
          {
            \l__chemformula_radical_style_tl ,
            baseline ,
            minimum~ height = 0pt ,
            minimum~ width = 0pt ,
            inner~ sep = 0pt ,
            outer~ sep = 0pt ,
            overlay
          }
          {
            \fill (0,0)
              ++(
                \l__chemformula_radical_hshift_dim ,
                \l__chemformula_radical_vshift_dim
              )
              circle (\l__chemformula_radical_radius_dim) ;
          }
      }
    \skip_horizontal:N \l__chemformula_radical_space_dim
  }

\keys_define:nn {chemformula}
  {
    % TikZ style:
    radical-style  .tl_set:N  = \l__chemformula_radical_style_tl ,
    radical-radius .dim_set:N = \l__chemformula_radical_radius_dim ,
    % shift before:
    radical-hshift .dim_set:N = \l__chemformula_radical_hshift_dim ,
    radical-vshift .dim_set:N = \l__chemformula_radical_vshift_dim ,
    % space after:
    radical-space  .dim_set:N = \l__chemformula_radical_space_dim
  }

\cs_new:Npn \chemformula_adduct:
  {
    \skip_horizontal:N \l__chemformula_adduct_space_dim
    \textperiodcentered
    \skip_horizontal:N \l__chemformula_adduct_space_dim
  }
\cs_new_eq:NN \chemformula_star_adduct: \chemformula_adduct:

% --------------------------------------------------------------------------
% Kroeger-Vink notation
\cs_new_protected:Npn \chemformula_kroegervink_negative:
  { \ensuremath { \prime } }

\cs_new_protected:Npn \chemformula_kroegervink_neutral:
  { \ensuremath { \text {\l__chemformula_kroegervink_neutral_tl } } }

\cs_new_protected:Npn \chemformula_kroegervink_positive:
  {
    \hbox_overlap_right:n
      {
        \chemformula_tikz:xn
          {
            \l__chemformula_kroegervink_positive_style_tl ,
            baseline ,
            minimum~ height = 0pt ,
            minimum~ width = 0pt ,
            inner~ sep = 0pt ,
            outer~ sep = 0pt ,
            overlay
          }
          {
            \fill (0,0)
              ++(
                \l__chemformula_kroegervink_positive_hshift_dim ,
                \l__chemformula_kroegervink_positive_vshift_dim
              )
              circle (\l__chemformula_kroegervink_positive_radius_dim) ;
          }
      }
    \skip_horizontal:N \l__chemformula_kroegervink_positive_space_dim
  }

\cs_new:Npn \chemformula_prime:
  {
    \bool_if:NTF \l__chemformula_kroegervink_bool
      { \chemformula_kroegervink_negative: }
      { ' }
  }

\keys_define:nn {chemformula}
  {
    kroeger-vink       .bool_set:N =
      \l__chemformula_kroegervink_bool ,
    % TikZ style:
    kv-positive-style  .tl_set:N   =
      \l__chemformula_kroegervink_positive_style_tl ,
    kv-positive-radius .dim_set:N  =
      \l__chemformula_kroegervink_positive_radius_dim ,
    % spacing:
    kv-positive-hshift .dim_set:N  =
      \l__chemformula_kroegervink_positive_hshift_dim ,
    kv-positive-vshift .dim_set:N  =
      \l__chemformula_kroegervink_positive_vshift_dim ,
    kv-positive-offset .dim_set:N  =
      \l__chemformula_kroegervink_positive_space_dim ,
    % symbol:
    kv-neutral-symbol  .tl_set:N   =
      \l__chemformula_kroegervink_neutral_tl
  }

% --------------------------------------------------------------------------
% ARROW DEFINITION
% arrow heads:

% full tip for pairs
\pgfarrowsdeclare { cf~internal } { cf~internal }
  {
    \dim_set:Nn \l__chemformula_arrow_head_dim
      { 2.5pt + 2.5\pgflinewidth }
    \pgfarrowsleftextend { -\l__chemformula_arrow_head_dim }
    \pgfarrowsrightextend { .5\pgflinewidth }
  }
  {
    \dim_set:Nn \l__chemformula_arrow_head_dim
      { 2.5pt + 2.5\pgflinewidth }
    \pgfsetdash {} { 0pt }
    \pgfsetroundjoin
    \pgfsetroundcap
    \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
    \pgfpathlineto
      {
        \pgfpoint
          { -\l__chemformula_arrow_head_dim }
          { .3\l__chemformula_arrow_head_dim }
      }
    \pgfpathlineto
      { \pgfpoint { -.5\l__chemformula_arrow_head_dim } { 0pt } }
    \pgfpathlineto
      {
        \pgfpoint
          { -\l__chemformula_arrow_head_dim }
          { -.3\l__chemformula_arrow_head_dim }
      }
    \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
    \pgfusepathqfillstroke
  }

% half tip on the left
\pgfarrowsdeclare { left~cf~internal } { left~cf~internal }
  {
    \dim_set:Nn \l__chemformula_arrow_head_dim
      { 2.5pt + 2.5\pgflinewidth }
    \pgfarrowsleftextend { -\l__chemformula_arrow_head_dim }
    \pgfarrowsrightextend { .5\pgflinewidth }
  }
  {
    \dim_set:Nn \l__chemformula_arrow_head_dim
      { 2.5pt + 2.5\pgflinewidth }
    \pgfsetdash {} { 0pt }
    \pgfsetroundjoin
    \pgfsetroundcap
    \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
    \pgfpathlineto
      {
        \pgfpoint
          { -\l__chemformula_arrow_head_dim }
          { .3\l__chemformula_arrow_head_dim }
      }
    \pgfpathlineto { \pgfpoint { -.5\l__chemformula_arrow_head_dim } { 0pt } }
    \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
    \pgfusepathqfillstroke
  }

% half tip in the right
\pgfarrowsdeclare { right~cf~internal } { right~cf~internal }
  {
    \dim_set:Nn \l__chemformula_arrow_head_dim
      { 2.5pt + 2.5\pgflinewidth }
    \pgfarrowsleftextend { -\l__chemformula_arrow_head_dim }
    \pgfarrowsrightextend { .5\pgflinewidth }
  }
  {
    \dim_set:Nn \l__chemformula_arrow_head_dim
      { 2.5pt + 2.5\pgflinewidth }
    \pgfsetdash {} { 0pt }
    \pgfsetroundjoin
    \pgfsetroundcap
    \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
    \pgfpathlineto
      {
        \pgfpoint
          { -\l__chemformula_arrow_head_dim }
          { -.3\l__chemformula_arrow_head_dim }
      }
    \pgfpathlineto { \pgfpoint { -.5\l__chemformula_arrow_head_dim } { 0pt } }
    \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
    \pgfusepathqfillstroke
  }

\pgfkeys{
  cf~       /.tip = {cf~internal} ,
  left~cf~  /.tip = {left~cf~internal} ,
  right~cf~ /.tip = {right~cf~internal}
}

% --------------------------------------------------------------------------
% determine length in dependency of labels
\cs_new_protected:Npn \__chemformula_determine_arrow_length:NN #1#2
  {
    \dim_set:NV \l__chemformula_arrow_offset_dim \l__chemformula_arrow_offset_tl
    \box_set_eq:NN \l__chemformula_tmpa_box #1
    \dim_set:Nn \l__chemformula_tmpa_dim { \box_wd:N \l__chemformula_tmpa_box }
    \box_set_eq:NN \l__chemformula_tmpa_box #2
    \dim_set:Nn \l__chemformula_tmpb_dim { \box_wd:N \l__chemformula_tmpa_box }
    \box_clear:N \l__chemformula_tmpa_box
    \dim_compare:nTF { \l__chemformula_tmpa_dim >= \l__chemformula_tmpb_dim }
      { \dim_set_eq:NN \l__chemformula_arrow_length_dim \l__chemformula_tmpa_dim }
      { \dim_set_eq:NN \l__chemformula_arrow_length_dim \l__chemformula_tmpb_dim }
    \dim_add:Nn \l__chemformula_arrow_length_dim
      { 2\l__chemformula_arrow_offset_dim }
    \dim_compare:nF
      { \l__chemformula_arrow_length_dim > \l__chemformula_arrow_minimum_length_dim }
      {
        \dim_set_eq:NN
          \l__chemformula_arrow_length_dim
          \l__chemformula_arrow_minimum_length_dim
      }
    \dim_set:Nn \l__chemformula_arrow_shortage_dim
      {
        (
          \l__chemformula_arrow_length_dim
          -
          \l__chemformula_arrow_length_dim *
          \dim_ratio:nn { \l__chemformula_arrow_ratio_tl pt } { 1pt }
        ) * 1/2
      }
    \box_set_eq:NN \l__chemformula_tmpa_box #1
    \dim_set:Nn \l__chemformula_tmpa_dim
      { \box_ht:N \l__chemformula_tmpa_box + \box_dp:N \l__chemformula_tmpa_box }
    \box_set_eq:NN \l__chemformula_tmpa_box #2
    \dim_set:Nn \l__chemformula_tmpb_dim
      { \box_ht:N \l__chemformula_tmpa_box + \box_dp:N \l__chemformula_tmpa_box }
    \box_clear:N \l__chemformula_tmpa_box
    \dim_compare:nTF { \l__chemformula_tmpa_dim >= \l__chemformula_tmpb_dim }
      { \dim_set_eq:NN \l__chemformula_arrow_label_height_dim \l__chemformula_tmpa_dim }
      { \dim_set_eq:NN \l__chemformula_arrow_label_height_dim \l__chemformula_tmpb_dim }
  }

% --------------------------------------------------------------------------
% define arrow types

% read arrow labels:

\cs_new:Npn \chemformula_arrow_labels:nn #1#2
  {
    \hbox_set:Nn \l__chemformula_arrow_arg_i_box
      { \tl_use:N \l__chemformula_arrow_label_style_tl #1 }
    \hbox_set:Nn \l__chemformula_arrow_arg_ii_box
      { \tl_use:N \l__chemformula_arrow_label_style_tl #2 }
    % now that we have both arguments do the actual drawing:
    \prop_get:NVN \l__chemformula_arrows_code_prop
      \l__chemformula_arrow_type_tl
      \l__chemformula_tmpb_tl
    \__chemformula_arrow_draw:V \l__chemformula_tmpb_tl
  }

% get arrows (for the use in \ch to replace the symbol)
%  #1: symbol
\cs_new_protected:Npn \__chemformula_arrows_get:n #1
  {
    % first clear the arguments
    \box_clear:N \l__chemformula_arrow_arg_i_box
    \box_clear:N \l__chemformula_arrow_arg_ii_box
    % then get the arrow type
    \tl_set:Nn \l__chemformula_arrow_type_tl {#1}
  }

% this will be \arrow inside \ch
\DeclareDocumentCommand \charrow { mO{}O{} }
  {
    \group_begin:
      \chemformula_tikzexternaldisable:
      \__chemformula_arrows_get:n {#1}
      \chemformula_arrow_labels:nn {#2} {#3}
    \group_end:
  }

% draw the arrows
\cs_new:Npn \__chemformula_arrow_draw:n #1
  {
    \chemformula_nobreak:
    % prepare arrow code for drawing:
    \tl_set_rescan:Nnn \l__chemformula_tmpc_tl
      { \char_set_catcode_letter:N \_ } {#1}
    % determine length of the arrow
    \__chemformula_determine_arrow_length:NN
      \l__chemformula_arrow_arg_i_box
      \l__chemformula_arrow_arg_ii_box
    \chemformula_tikz:nf
      { inner~sep=0, baseline=(chemformula_arrow_start.base) }
      {
        % the coordinates
        \chemformula_draw:xn
          { \l__chemformula_arrow_style_tl }
          {
            coordinate (chemformula_arrow_start) (0pt,0pt)
            ++ ( \l__chemformula_compound_sep_tl , .3432em)
            ++ (0pt,\l__chemformula_arrow_yshift_dim)
            coordinate (cf_arrow_start)
            ++ ( .5 * \dim_use:N \l__chemformula_arrow_length_dim , 0pt)
            coordinate (cf_arrow_mid)
            ++ ( .5 * \dim_use:N \l__chemformula_arrow_length_dim , 0pt)
            coordinate (cf_arrow_end)
            ++ ( \l__chemformula_compound_sep_tl , 0pt )
            (cf_arrow_start) ++ (\l__chemformula_arrow_shortage_dim , 0pt)
            coordinate (cf_arrow_mid_start)
            (cf_arrow_end) ++ (-\l__chemformula_arrow_shortage_dim , 0pt)
            coordinate (cf_arrow_mid_end)
          }
        % the arrow labels:
        \draw
            node
              [ above=\l__chemformula_arrow_label_offset_dim ] at (cf_arrow_mid)
              { \box_use:N \l__chemformula_arrow_arg_i_box }
            node
              [ below=\l__chemformula_arrow_label_offset_dim ] at (cf_arrow_mid)
              { \box_use:N \l__chemformula_arrow_arg_ii_box }
          ;
        \tl_use:N \l__chemformula_tmpc_tl
      }
    \chemformula_skip_nobreak_penalty:Nn
      \c_zero_skip
      { \l__chemformula_arrow_penalty_tl }
  }
\cs_generate_variant:Nn \__chemformula_arrow_draw:n { V }

% commands to declare arrows (can also be used by users):
%  #1: symbol, #2: code
\NewDocumentCommand \NewChemArrow { mm }
  {
    \prop_if_in:NnTF \l__chemformula_arrows_code_prop {#1}
      { \msg_error:nnn {chemformula} { new-arrow } {#1} }
      {
        % store type in the sequence and code in the property list
        \seq_put_right:Nn \l__chemformula_arrows_type_seq {#1}
        \prop_put:Nnn \l__chemformula_arrows_code_prop {#1} {#2}
      }
  }

\NewDocumentCommand \DeclareChemArrow { mm }
  {
    \prop_if_in:NnF \l__chemformula_arrows_code_prop {#1}
      { \seq_put_right:Nn \l__chemformula_arrows_type_seq {#1} }
    % store type in the sequence and code in the property list
    \prop_put:Nnn \l__chemformula_arrows_code_prop {#1} {#2}
  }

\NewDocumentCommand \RenewChemArrow { mm }
  {
    \prop_if_in:NnTF \l__chemformula_arrows_code_prop {#1}
      { \prop_put:Nnn \l__chemformula_arrows_code_prop {#1} {#2} }
      { \msg_error:nnn {chemformula} { renew-arrow } {#1} }
  }

\NewDocumentCommand \ProvideChemArrow { mm }
  {
    \prop_if_in:NnF \l__chemformula_arrows_code_prop {#1}
      {
        % store type in the sequence and code in the property list
        \seq_put_right:Nn \l__chemformula_arrows_type_seq {#1}
        \prop_put:Nnn \l__chemformula_arrows_code_prop {#1} {#2}
      }
  }
  
\NewDocumentCommand \ShowChemArrow { m }
  {
    \prop_get:NnN \l__chemformula_arrows_code_prop {#1} \l__chemformula_tmpa_tl
    \tl_to_str:N \l__chemformula_tmpa_tl
  }

% declare arrows in the right order
% e.g. <-> must be declared before -> in order to search & replace it first
% resonance arrow:
\NewChemArrow { <-> }
  { \draw[chemarrow,cf-cf] (cf_arrow_start) -- (cf_arrow_end) ; }
\NewChemArrow { -> }
  { \draw[chemarrow,-cf] (cf_arrow_start) -- (cf_arrow_end) ; }
\NewChemArrow { <- }
  { \draw[chemarrow,cf-] (cf_arrow_start) -- (cf_arrow_end) ; }
\NewChemArrow { <> }
  {
    \draw[chemarrow,-cf]
      ([yshift=.2ex]cf_arrow_start) -- ([yshift=.2ex]cf_arrow_end) ;
    \draw[chemarrow,cf-,]
      ([yshift=-.2ex]cf_arrow_start) -- ([yshift=-.2ex]cf_arrow_end) ;
  }
% isolobal arrow:
\NewChemArrow { <o> }
  {
    \draw[chemarrow,cf-cf] (cf_arrow_start) -- (cf_arrow_end) ;
    \draw[chemarrow]
      (cf_arrow_mid) .. controls ++(-.9ex,-1.5ex) and
      ++(.9ex,-1.5ex) .. (cf_arrow_mid) ;
  }
\NewChemArrow { <=>> }
  {
    \draw[chemarrow,-left~cf]
      ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
    \draw[chemarrow,left~cf-]
      ([yshift=-.15ex]cf_arrow_mid_start) -- ([yshift=-.15ex]cf_arrow_mid_end) ;
  }
\NewChemArrow { <<=> }
  {
    \draw[chemarrow,-left~cf]
      ([yshift=.15ex]cf_arrow_mid_start) -- ([yshift=.15ex]cf_arrow_mid_end) ;
    \draw[chemarrow,left~cf-]
      ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
  }
\NewChemArrow { <=> }
  {
    \draw[chemarrow,-left~cf]
      ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
    \draw[chemarrow,left~cf-]
      ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
  }
\NewChemArrow { >>=< }
  {
    \draw[chemarrow,right~cf-]
      ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
    \draw[chemarrow,-right~cf]
      ([yshift=-.15ex]cf_arrow_mid_start) -- ([yshift=-.15ex]cf_arrow_mid_end) ;
  }
\NewChemArrow { >=<< }
  {
    \draw[chemarrow,right~cf-]
      ([yshift=.15ex]cf_arrow_mid_start) -- ([yshift=.15ex]cf_arrow_mid_end) ;
    \draw[chemarrow,-right~cf]
      ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
  }
\NewChemArrow { >=< }
  {
    \draw[chemarrow,right~cf-]
      ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
    \draw[chemarrow,-right~cf]
      ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
  }
\NewChemArrow { <==> }
  {
    \draw[chemarrow,double~ equal~ sign~ distance,double,Implies-Implies]
      (cf_arrow_start) -- (cf_arrow_end) ;
    % \node at ([yshift=-.2ex]cf_arrow_mid) { $\Leftrightarrow$ } ;
  }
\NewChemArrow { -/> }
  {
    \draw[chemarrow,-cf] (cf_arrow_start) -- (cf_arrow_end) ;
    \draw[chemarrow] (cf_arrow_mid) ++ (.2ex,.4ex) -- ++(-.4ex,-.8ex) ;
    \draw[chemarrow] (cf_arrow_mid) ++ (-.2ex,.4ex) -- ++(-.4ex,-.8ex) ;
  }
\NewChemArrow { </- }
  {
    \draw[chemarrow,cf-] (cf_arrow_start) -- (cf_arrow_end) ;
    \draw[chemarrow] (cf_arrow_mid) ++ (.2ex,.4ex) -- ++(-.4ex,-.8ex) ;
    \draw[chemarrow] (cf_arrow_mid) ++ (.6ex,.4ex) -- ++(-.4ex,-.8ex) ;
  }
% net reaction:
\NewChemArrow { == } { \node at ([yshift=-.2ex]cf_arrow_mid) { = } ; }

% --------------------------------------------------------------------------
% arrow customization
\keys_define:nn {chemformula}
  {
    arrow-offset     .tl_set:N  = \l__chemformula_arrow_offset_tl ,
    arrow-min-length .dim_set:N = \l__chemformula_arrow_minimum_length_dim ,
    arrow-yshift     .dim_set:N = \l__chemformula_arrow_yshift_dim ,
    arrow-ratio      .tl_set:N  = \l__chemformula_arrow_ratio_tl ,
    label-offset     .dim_set:N = \l__chemformula_arrow_label_offset_dim ,
    compound-sep     .tl_set:N  = \l__chemformula_compound_sep_tl ,
    arrow-style      .tl_set:N  = \l__chemformula_arrow_style_tl ,
    label-style      .tl_set:N  = \l__chemformula_arrow_label_style_tl ,
    arrow-penalty    .tl_set:N  = \l__chemformula_arrow_penalty_tl ,
    arrow-style      .code:n    =  \tikzset { chemarrow/.style={#1} } ,
  }

% --------------------------------------------------------------------------
% MAIN COMMAND
\cs_new_protected:Npn \__chemformula_ch_main:n #1
  {
    \group_begin:
      \seq_set_split:Nnn \l__chemformula_input_seq { ~ } {#1}
      \cs_set_eq:NN \xspace \scan_stop:
      % the next two aren't necessary any more but shouldn't do harm, too:
      \cs_set_nopar:Npn \[ { [ }
      \cs_set_nopar:Npn \] { ] }
      \bool_set_true:N \l_chemformula_inside_ch_bool
      \tl_if_blank:VF \g__chemformula_options_tl
        {
          \keys_set:nV
            {chemformula}
            \g__chemformula_options_tl
        }
      \seq_map_function:NN
        \l__chemformula_input_seq
        \chemformula_input:n
      \__chemformula_prepare_output:N \l__chemformula_input_tl
      \chemformula_write:V \l__chemformula_input_tl
    \group_end:
  }

\cs_new:Npn \chemformula_write:n #1
  {
    \mode_if_math:TF
      { \text { \chemformula_font_inner: #1}
        % \mathchoice
        %   { \text { \chemformula_font_inner: #1 } }
        %   { \text { \chemformula_font_inner: #1 } }
        %   { \text { \scriptsize \chemformula_font_inner: #1 } }
        %   { \text { \tiny \chemformula_font_inner: #1 } }
      }
      { \chemformula_font_inner: #1 }
  }
\cs_generate_variant:Nn \chemformula_write:n { V }

% internal version of \ch command:
\cs_new_protected:Npn \chemformula_ch:nn #1#2
  {
    \group_align_safe_begin:
      \chemformula_leave_vmode:
      \tl_if_blank:nTF {#1}
        { \tl_gclear:N \g__chemformula_options_tl }
        { \tl_gset:Nn  \g__chemformula_options_tl {#1} }
      \__chemformula_ch_newline:w #2 \\ \q_no_value \q_stop
    \group_align_safe_end:
    \tl_use:N    \g__chemformula_output_tl
    \tl_gclear:N \g__chemformula_output_tl
  }
\cs_generate_variant:Nn \chemformula_ch:nn { V , nV , VV }

% Trickery to use \ch inside align environment:
% bypass \\:
\cs_new_protected:Npn \__chemformula_ch_newline:w #1 \\ #2 \q_stop
  {
    \__chemformula_ch_align:w #1 & \q_no_value \q_stop
    \quark_if_no_value:nF {#2}
      {
        \tl_gput_right:Nn \g__chemformula_output_tl { \\ }
        % look for optional argument:
        \peek_meaning:NTF [
          { \__chemformula_ch_newline_skip:w }
          { \__chemformula_ch_newline:w }
        #2 \q_stop
      }
  }

\cs_new_protected:Npn \__chemformula_ch_newline_skip:w [ #1 ]
  {
    \tl_gput_right:Nn \g__chemformula_output_tl { [#1] }
    \__chemformula_ch_newline:w
  }

% bypass &:
\cs_new_protected:Npn \__chemformula_ch_align:w #1 & #2 \q_stop
  {
    % \__chemformula_ch_label:w #1 \label \q_no_value \q_stop
    % \__chemformula_ch_tag:w #1 \tag{} \q_no_value \q_stop
    \__chemformula_ch_intertext:w #1 \intertext{} \q_no_value \q_stop
    % \tl_gput_right:Nn \g__chemformula_output_tl
    %   { \__chemformula_ch_main:n {#1} }
    \quark_if_no_value:nF {#2}
      {
        \tl_gput_right:Nn \g__chemformula_output_tl { & }
        \__chemformula_ch_align:w #2 \q_stop
      } 
  }
      
% bypass \label:
% \cs_new_protected:Npn \__chemformula_ch_label:w #1 \label #2 \q_stop
%   {
%     \__chemformula_ch_tag:w #1 \tag{} \q_no_value \q_stop
%     \quark_if_no_value:nF {#2}
%       {
%         \tl_gput_right:Nn \g__chemformula_output_tl { \label }
%         \peek_meaning:NTF [ % ]
%           { \__chemformula_ch_label_opt:w }
%           { \__chemformula_ch_label_no_opt:n }
%         #2 \q_stop
%       }
%   }

% \cs_new_protected:Npn \__chemformula_ch_label_opt:w [ #1 ] #2
%   {
%     \tl_gput_right:Nn \g__chemformula_output_tl { [{#1}] {#2} }
%     \__chemformula_ch_label:w
%   }

% \cs_new_protected:Npn \__chemformula_ch_label_no_opt:n #1
%   {
%     \tl_gput_right:Nn \g__chemformula_output_tl { {#1} }
%     \__chemformula_ch_label:w
%   }

% here's something not working when used together with `hyperref'
% which seems to be related to \nonumber
% bypass \tag:
% \cs_new_protected:Npn \__chemformula_ch_tag:w #1 \tag#2 #3 \q_stop
%   {
%     \__chemformula_ch_intertext:w #1 \intertext{} \q_no_value \q_stop
%     \quark_if_no_value:nF {#3}
%       {
%         \tl_gput_right:Nn \g__chemformula_output_tl { \protect\tag {#2} }
%         \__chemformula_ch_tag:w #3 \q_stop
%       } 
%   }

% bypass \intertext:
\cs_new_protected:Npn \__chemformula_ch_intertext:w #1 \intertext#2 #3 \q_stop
  {
    \tl_gput_right:Nn \g__chemformula_output_tl
      { \__chemformula_ch_main:n {#1} }
    \quark_if_no_value:nF {#3}
      {
        \tl_gput_right:Nn \g__chemformula_output_tl { \intertext {#2} }
        \__chemformula_ch_intertext:w #3 \q_stop
      }
  }

% --------------------------------------------------------------------------
% user commands:
\NewDocumentCommand \ch { O{}m }
  { \chemformula_ch:nn {#1} {#2} }

\cs_new_protected:Npn \chemformula_chcpd:nn #1#2
  {
    \group_begin:
      \keys_set:nn {chemformula} {#1}
      \__chemformula_save_catcodes:
      \__chemformula_sanitize:Nn
        \l__chemformula_chemformula_tmpa_tl
        {#2}
      \chemformula_input_cmpd_no_check:VN
        \l__chemformula_chemformula_tmpa_tl
        \l__chemformula_compound_tl
      \__chemformula_prepare_output:N \l__chemformula_compound_tl
      \chemformula_write:V \l__chemformula_compound_tl
    \group_end:
  }

\NewDocumentCommand \chcpd { O{}m }
  { \chemformula_chcpd:nn {#1} {#2} }

% --------------------------------------------------------------------------
% arrow generation & detection
\cs_new:Npn \__chemformula_generate_arrows:Nn #1#2
  {
    \tl_set_rescan:Nnn \l__chemformula_tmpa_tl
      {
        \char_set_catcode_other:N \>
        \char_set_catcode_other:N \<
        \char_set_catcode_other:N \-
        \char_set_catcode_other:N \=
      }
      {#2}
    \seq_map_inline:Nn \l__chemformula_arrows_type_seq
      {
        \tl_replace_all:Nnn \l__chemformula_tmpa_tl
          {##1} { \charrow {##1} }
      }
    \tl_set_eq:NN #1 \l__chemformula_tmpa_tl
  }
\cs_generate_variant:Nn \__chemformula_generate_arrows:Nn { NV }

\cs_new_protected:Npn \__chemformula_detect_arrows:n #1
  {
    \bool_set_false:N \l__chemformula_is_arrow_bool
    \prop_map_inline:Nn \l__chemformula_arrows_code_prop
      {
        \__chemformula_sanitize:Nn \l__chemformula_tmpa_tl {##1}
        \tl_if_in:nVT {#1} \l__chemformula_tmpa_tl
          { \bool_set_true:N \l__chemformula_is_arrow_bool }
      }
  }

% --------------------------------------------------------------------------
% compound names
\cs_new:Npn \__chemformula_name_cmpd:w
  { \peek_meaning:NTF ( { \chname } { ! } }

\NewDocumentCommand \chname { R(){}R(){} }
  { \chemformula_chwritebelow:nn {#1} {#2} }

\cs_new:Npn \chemformula_chwritebelow:nn #1#2
  {
    \c_math_toggle_token
      \underset
        {
          \bool_if:NF \l__chemformula_name_width_bool
            {
              \chemformula_dim_to_width:Nn \l__chemformula_name_dim
                { \l__chemformula_name_format_tl #1 }
            }
          \parbox
            { \dim_use:N \l__chemformula_name_dim }
            { \l__chemformula_name_format_tl #1 }
        }
        { \text { \strut #2 } }
    \c_math_toggle_token
  }

\cs_new_protected:Npn \__chemformula_generate_name:Nn #1#2
  {
    \__chemformula_sanitize:Nn \l__chemformula_tmpa_tl {#2}
    \tl_if_in:VnT \l__chemformula_tmpa_tl { ! }
      {
        \tl_replace_all:Nnn \l__chemformula_tmpa_tl
          { ! }
          { \__chemformula_name_cmpd:w }
      }
    \tl_set_eq:NN #1 \l__chemformula_tmpa_tl
  }
\cs_generate_variant:Nn \__chemformula_generate_name:Nn { NV }

\cs_new_protected:Npn \__chemformula_detect_name:n #1
  {
     \bool_set_false:N \l__chemformula_is_name_bool
     \tl_set:Nn \l__chemformula_tmpa_tl {#1}
     \tl_if_in:VnT \l__chemformula_tmpa_tl { ! }
       { \bool_set_true:N \l__chemformula_is_name_bool }
  }

% --------------------------------------------------------------------------
% parsing input
% compounds:
\cs_new_protected:Npn \chemformula_new_compound_property:nn #1#2
  {
    \prop_if_in:NnTF \l__chemformula_cmpd_prop {#1}
      { \msg_error:nnn {chemformula} {new-compound-property} {#1} }
      { \prop_put:Nnn \l__chemformula_cmpd_prop {#1} {#2} }
  }
  
\cs_new_protected:Npn \chemformula_renew_compound_property:nn #1#2
  {
    \prop_if_in:NnTF \l__chemformula_cmpd_prop {#1}
      { \prop_put:Nnn \l__chemformula_cmpd_prop {#1} {#2} }
      { \msg_error:nnn {chemformula} {renew-compound-property} {#1} }
  }

\cs_new_protected:Npn \chemformula_provide_compound_property:nn #1#2
  { \prop_put_if_new:Nnn \l__chemformula_cmpd_prop {#1} {#2} }
  
\cs_new_protected:Npn \chemformula_declare_compound_property:nn #1#2
  { \prop_put:Nnn \l__chemformula_cmpd_prop {#1} {#2} }

\cs_new_protected:Npn \chemformula_remove_compound_property:n #1
  { \prop_remove:Nn \l__chemformula_cmpd_prop {#1} }

\NewDocumentCommand \NewChemCompoundProperty { mm }
  { \chemformula_new_compound_property:nn {#1} {#2} }

\NewDocumentCommand \RenewChemCompoundProperty { mm }
  { \chemformula_renew_compound_property:nn {#1} {#2} }

\NewDocumentCommand \ProvideChemCompoundProperty { mm }
  { \chemformula_provide_compound_property:nn {#1} {#2} }
  
\NewDocumentCommand \DeclareChemCompoundProperty { mm }
  { \chemformula_declare_compound_property:nn {#1} {#2} }

\NewDocumentCommand \RemoveChemCompoundProperty { m}
  { \chemformula_remove_compound_property:n {#1} }

\chemformula_new_compound_property:nn { 0 } { \chemformula_subscript:n { 0 } }
\chemformula_new_compound_property:nn { 1 } { \chemformula_subscript:n { 1 } }
\chemformula_new_compound_property:nn { 2 } { \chemformula_subscript:n { 2 } }
\chemformula_new_compound_property:nn { 3 } { \chemformula_subscript:n { 3 } }
\chemformula_new_compound_property:nn { 4 } { \chemformula_subscript:n { 4 } }
\chemformula_new_compound_property:nn { 5 } { \chemformula_subscript:n { 5 } }
\chemformula_new_compound_property:nn { 6 } { \chemformula_subscript:n { 6 } }
\chemformula_new_compound_property:nn { 7 } { \chemformula_subscript:n { 7 } }
\chemformula_new_compound_property:nn { 8 } { \chemformula_subscript:n { 8 } }
\chemformula_new_compound_property:nn { 9 } { \chemformula_subscript:n { 9 } }
\chemformula_new_compound_property:nn { * } { \chemformula_star_adduct: }
\chemformula_new_compound_property:nn { . } { \chemformula_adduct: }
\chemformula_new_compound_property:nn { - } { \chemformula_single_bond: }
\chemformula_new_compound_property:nn { = } { \chemformula_double_bond: }
\chemformula_new_compound_property:nn { + } { \chemformula_triple_bond: }
\chemformula_new_compound_property:nn { ' } { \chemformula_prime: }

% numbers
\prop_put:Nnn \l__chemformula_numbers_prop { 0 } { 0 }
\prop_put:Nnn \l__chemformula_numbers_prop { 1 } { 1 }
\prop_put:Nnn \l__chemformula_numbers_prop { 2 } { 2 }
\prop_put:Nnn \l__chemformula_numbers_prop { 3 } { 3 }
\prop_put:Nnn \l__chemformula_numbers_prop { 4 } { 4 }
\prop_put:Nnn \l__chemformula_numbers_prop { 5 } { 5 }
\prop_put:Nnn \l__chemformula_numbers_prop { 6 } { 6 }
\prop_put:Nnn \l__chemformula_numbers_prop { 7 } { 7 }
\prop_put:Nnn \l__chemformula_numbers_prop { 8 } { 8 }
\prop_put:Nnn \l__chemformula_numbers_prop { 9 } { 9 }

% behaviour in a charge
\prop_put:Nnn \l__chemformula_charge_prop { 0 } { \chemformula_charge_style:n { 0 } }
\prop_put:Nnn \l__chemformula_charge_prop { 1 } { \chemformula_charge_style:n { 1 } }
\prop_put:Nnn \l__chemformula_charge_prop { 2 } { \chemformula_charge_style:n { 2 } }
\prop_put:Nnn \l__chemformula_charge_prop { 3 } { \chemformula_charge_style:n { 3 } }
\prop_put:Nnn \l__chemformula_charge_prop { 4 } { \chemformula_charge_style:n { 4 } }
\prop_put:Nnn \l__chemformula_charge_prop { 5 } { \chemformula_charge_style:n { 5 } }
\prop_put:Nnn \l__chemformula_charge_prop { 6 } { \chemformula_charge_style:n { 6 } }
\prop_put:Nnn \l__chemformula_charge_prop { 7 } { \chemformula_charge_style:n { 7 } }
\prop_put:Nnn \l__chemformula_charge_prop { 8 } { \chemformula_charge_style:n { 8 } }
\prop_put:Nnn \l__chemformula_charge_prop { 9 } { \chemformula_charge_style:n { 9 } }
\prop_put:Nnn \l__chemformula_charge_prop { + } { \chemformula_plus: }
\prop_put:Nnn \l__chemformula_charge_prop { - } { \chemformula_minus: }
\prop_put:Nnn \l__chemformula_charge_prop { . } { \chemformula_radical_or_decimal: }
\prop_put:Nnn \l__chemformula_charge_prop { , } { \chemformula_decimal: }

% stoichiometric factors
\prop_put:Nnn \l__chemformula_stoich_prop { 0 } { 0 }
\prop_put:Nnn \l__chemformula_stoich_prop { 1 } { 1 }
\prop_put:Nnn \l__chemformula_stoich_prop { 2 } { 2 }
\prop_put:Nnn \l__chemformula_stoich_prop { 3 } { 3 }
\prop_put:Nnn \l__chemformula_stoich_prop { 4 } { 4 }
\prop_put:Nnn \l__chemformula_stoich_prop { 5 } { 5 }
\prop_put:Nnn \l__chemformula_stoich_prop { 6 } { 6 }
\prop_put:Nnn \l__chemformula_stoich_prop { 7 } { 7 }
\prop_put:Nnn \l__chemformula_stoich_prop { 8 } { 8 }
\prop_put:Nnn \l__chemformula_stoich_prop { 9 } { 9 }
\prop_put:Nnn \l__chemformula_stoich_prop { . } { \chemformula_decimal: }
\prop_put:Nnn \l__chemformula_stoich_prop { , } { \chemformula_decimal: }
\prop_put:Nnn \l__chemformula_stoich_prop { / } { / }
\prop_put:Nnn \l__chemformula_stoich_prop { _ } { _ }
\prop_put:Nnn \l__chemformula_stoich_prop { ( } { ( }
\prop_put:Nnn \l__chemformula_stoich_prop { ) } { ) }

\prop_put:Nnn \l__chemformula_no_stoich_prop { . } { }
\prop_put:Nnn \l__chemformula_no_stoich_prop { , } { }
\prop_put:Nnn \l__chemformula_no_stoich_prop { / } { }
\prop_put:Nnn \l__chemformula_no_stoich_prop { _ } { }
\prop_put:Nnn \l__chemformula_no_stoich_prop { ( } { }
\prop_put:Nnn \l__chemformula_no_stoich_prop { ) } { }

\prop_put:Nnn \l__chemformula_kroegervink_prop { 0 } { \chemformula_charge_style:n { 0 } }
\prop_put:Nnn \l__chemformula_kroegervink_prop { 1 } { \chemformula_charge_style:n { 1 } }
\prop_put:Nnn \l__chemformula_kroegervink_prop { 2 } { \chemformula_charge_style:n { 2 } }
\prop_put:Nnn \l__chemformula_kroegervink_prop { 3 } { \chemformula_charge_style:n { 3 } }
\prop_put:Nnn \l__chemformula_kroegervink_prop { 4 } { \chemformula_charge_style:n { 4 } }
\prop_put:Nnn \l__chemformula_kroegervink_prop { 5 } { \chemformula_charge_style:n { 5 } }
\prop_put:Nnn \l__chemformula_kroegervink_prop { 6 } { \chemformula_charge_style:n { 6 } }
\prop_put:Nnn \l__chemformula_kroegervink_prop { 7 } { \chemformula_charge_style:n { 7 } }
\prop_put:Nnn \l__chemformula_kroegervink_prop { 8 } { \chemformula_charge_style:n { 8 } }
\prop_put:Nnn \l__chemformula_kroegervink_prop { 9 } { \chemformula_charge_style:n { 9 } }
\prop_put:Nnn \l__chemformula_kroegervink_prop { + } { \chemformula_plus: }
\prop_put:Nnn \l__chemformula_kroegervink_prop { - } { \chemformula_minus: }
\prop_put:Nnn \l__chemformula_kroegervink_prop { . } { \chemformula_radical_or_decimal: }
\prop_put:Nnn \l__chemformula_kroegervink_prop { , } { \chemformula_decimal: }
\prop_put:Nnn \l__chemformula_kroegervink_prop { ' } { \chemformula_kroegervink_negative: }
\prop_put:Nnn \l__chemformula_kroegervink_prop { x } { \chemformula_kroegervink_neutral: }
\prop_put:Nnn \l__chemformula_kroegervink_prop { * } { \chemformula_kroegervink_positive: }
\prop_put:Nnn \l__chemformula_kroegervink_prop { . } { \chemformula_kroegervink_positive: }

% --------------------------------------------------------------------------
% bonds:
\cs_new:Npn \chemformula@bondlength
  { \l__chemformula_bond_dim }

\cs_new:Npn \chemformula_single_bond:
  {
    \bool_if:NTF \l__chemformula_sup_bool
      { \chemformula_minus: }
      { \chemformula_bond:n { single } }
  }

\cs_new:Npn \chemformula_double_bond:
  { \chemformula_bond:n { double } }

\cs_new:Npn \chemformula_triple_bond:
  { \chemformula_bond:n { triple } }

\cs_new_protected:Npn \chemformula_bond:n #1
  {
    \chemformula_skip_nobreak:N \l__chemformula_bond_space_dim
    \group_begin:
      \chemformula_tikzexternaldisable:
      \chemformula_tikz:nn
        {
          inner~sep   = 0pt ,
          outer~sep   = 0pt ,
          text~height = 1em ,
          baseline    = (chemformula-bond-ground.base)
        }
        {
          \draw node[ draw=none, minimum~height=1em, minimum~width=0 ]
            (chemformula-bond-ground) at (0pt,0pt) {};
          \draw (chemformula-bond-ground) ++ (0pt,-.1716em)
            coordinate (chemformula-bond-start) ;
          \draw (chemformula-bond-start) ++(\l__chemformula_bond_dim ,0pt)
            coordinate (chemformula-bond-end) ;
          \tl_if_blank:nTF {#1}
            { \__chemformula_bond_draw:n {single} }
            { \__chemformula_bond_draw:n {#1} }
        }
    \group_end:
    \chemformula_skip_nobreak_penalty:Nn
      \l__chemformula_bond_space_dim
      { \l__chemformula_bond_penalty_tl }
  }

\cs_new_protected:Npn \__chemformula_bond_draw:n #1
  {
    \__chemformula_reset:Nn \l__chemformula_tmpa_tl {#1}
    \prop_get:NV \l__chemformula_bonds_prop
      \l__chemformula_tmpa_tl
  }

\cs_new_protected:Npn \chemformula_declare_bond:nn #1#2
  {
    \cs_if_exist:cTF { chemformula_bond_type_#1: }
      { \cs_set:cpn { chemformula_bond_type_#1: } {} }
      { \cs_new:cpn { chemformula_bond_type_#1: } {} }
    \prop_put:Nnn \l__chemformula_bonds_prop {#1} {#2}
  }

\cs_new_protected:Npn \chemformula_new_bond:nn #1#2
  {
    \cs_if_exist:cTF { chemformula_bond_type_#1: }
      { \msg_error:nnn {chemformula} {new-bond} {#1} }
      { \chemformula_declare_bond:nn {#1} {#2} }
  }

\cs_new_protected:Npn \chemformula_provide_bond:nn #1#2
  {
    \cs_if_exist:cF { chemformula_bond_type_#1: }
      { \chemformula_declare_bond:nn {#1} {#2} }
  }

\cs_new_protected:Npn \chemformula_renew_bond:nn #1#2
  {
    \cs_if_exist:cTF { chemformula_bond_type_#1: }
      { \chemformula_declare_bond:nn {#1} {#2} }
      { \msg_error:nnn {chemformula} {renew-bond} {#1} }
  }

\cs_new_protected:Npn \chemformula_new_bond_alias:nn #1#2
  {
    \cs_if_exist:cTF { chemformula_bond_type_#2: }
      {
        \cs_if_exist:cTF { chemformula_bond_type_#1: }
          { \msg_error:nnn {chemformula} {new-bond} {#1} }
          { \cs_new:cpn { chemformula_bond_type_#1: } {} }
        \prop_get:NnN \l__chemformula_bonds_prop {#2} \l__chemformula_tmpa_tl
        \prop_put:Nno \l__chemformula_bonds_prop {#1} { \l__chemformula_tmpa_tl }
      }
      { \msg_error:nnnn {chemformula} {bond-alias} {#1} {#2} }
  }

\cs_new_protected:Npn \chemformula_declare_bond_alias:nn #1#2
  {
    \cs_if_exist:cTF { chemformula_bond_type_#2: }
      {
        \cs_if_exist:cF { chemformula_bond_type_#1: }
          { \cs_new:cpn { chemformula_bond_type_#1: } {} }
        \prop_get:NnN \l__chemformula_bonds_prop {#2} \l__chemformula_tmpa_tl
        \prop_put:Nno \l__chemformula_bonds_prop {#1} { \l__chemformula_tmpa_tl }
      }
      { \msg_error:nnnn {chemformula} {bond-alias} {#1} {#2} }
  }

\cs_new_protected:Npn \chemformula_show_bond:n #1
  {
    \prop_get:NnN \l__chemformula_bonds_prop {#1} \l__chemformula_tmpa_tl
    \tl_to_str:N \l__chemformula_tmpa_tl
  }

\NewDocumentCommand \NewChemBond { mm }
  { \chemformula_new_bond:nn {#1} {#2} }

\NewDocumentCommand \ProvideChemBond { mm }
  { \chemformula_provide_bond:nn {#1} {#2} }
  
\NewDocumentCommand \DeclareChemBond { mm }
  { \chemformula_declare_bond:nn {#1} {#2} }

\NewDocumentCommand \RenewChemBond { mm }
  { \chemformula_renew_bond:nn {#1} {#2} }

\NewDocumentCommand \NewChemBondAlias { mm }
  { \chemformula_new_bond_alias:nn {#1} {#2} }

\NewDocumentCommand \DeclareChemBondAlias { mm }
  { \chemformula_declare_bond_alias:nn {#1} {#2} }

\NewDocumentCommand \ShowChemBond { m }
  { \chemformula_show_bond:n {#1} }

\NewDocumentCommand \bond { m }
  { \chemformula_bond:n {#1} }

% now let's declare some default bonds:
\NewChemBond{single}
  { \draw[chembond] (chemformula-bond-start) -- (chemformula-bond-end) ; }
\NewChemBondAlias{normal}{single}
\NewChemBondAlias{sb}{single}

\NewChemBond{semisingle}
  { \draw[chembond,densely~dotted] (chemformula-bond-start) -- (chemformula-bond-end) ; }
\NewChemBondAlias{dotted}{semisingle}

\NewChemBond{double}
  {
    \foreach \i in {-.0858em,.0858em}{
      \draw[chembond]
        ([yshift=\i]chemformula-bond-start) -- ([yshift=\i]chemformula-bond-end) ;
    }
  }
\NewChemBondAlias{db}{double}

\NewChemBond{semidouble}
  {
    \foreach \i/\style in {-.0858em/,.0858em/densely~dotted}{
      \draw[chembond,\style]
        ([yshift=\i]chemformula-bond-start) -- ([yshift=\i]chemformula-bond-end) ;
    }
  }

\NewChemBondAlias{deloc}{semidouble}

\NewChemBond{triple}
  {
    \foreach \i in {-.1287em,0em,.1287em}{
      \draw[chembond]
        ([yshift=\i]chemformula-bond-start) -- ([yshift=\i]chemformula-bond-end) ;
    }
  }
\NewChemBondAlias{tp}{triple}

\NewChemBond{semitriple}
  {
    \foreach \i/\style in {-.1287em/,0em/,.1287em/densely~dotted}{
      \draw[chembond,\style]
        ([yshift=\i]chemformula-bond-start) -- ([yshift=\i]chemformula-bond-end) ;
    }
  }
\NewChemBondAlias{tdeloc}{semitriple}

\NewChemBond{coordright}
  { \draw[chembond,Butt~Cap->] (chemformula-bond-start) -- (chemformula-bond-end) ; }
\NewChemBondAlias{co>}{coordright}

\NewChemBond{coordleft}
  { \draw[chembond,<-Butt~Cap] (chemformula-bond-start) -- (chemformula-bond-end) ; }
\NewChemBondAlias{<co}{coordleft}

% --------------------------------------------------------------------------
% sub- and superscripts
\cs_new:Npn \__chemformula_number_style:n #1
  {
    \bool_if:NTF \l__chemformula_number_style_math_bool
      { \ensuremath {#1} }
      { \ensuremath { \text {#1} } }
  }
\cs_generate_variant:Nn \__chemformula_number_style:n { V }

\cs_new_protected:Npn \chemformula_charge_style:n #1
  {
    \bool_if:NTF \l__chemformula_charge_style_math_bool
      { \ensuremath {#1} }
      { \ensuremath { \text {#1} } }
  }
\cs_generate_variant:Nn \chemformula_charge_style:n { V }

% subscripts
% remove double or nested sub- and superscripts
\cs_new_protected:Npn \chemformula_subscript:n #1
  {
    \chemformula_nobreak:
    \tl_if_eq:nnTF {#1}{ \chemformula_superscript:n }
      { \__chemformula_subscript:n }
      {
        \tl_if_eq:nnTF {#1}{ \chemformula_subscript:n }
          { \__chemformula_subscript:n }
          {
            \tl_set:Nn \l__chemformula_tmpc_tl {#1}
            \tl_if_in:nnT {#1} { \chemformula_subscript:n }
              { \tl_remove_all:Nn \l__chemformula_tmpc_tl { \chemformula_subscript:n } }
            \tl_if_in:nnT {#1} { \chemformula_superscript:n }
              { \tl_remove_all:Nn \l__chemformula_tmpc_tl { \chemformula_superscript:n } }
            \__chemformula_subscript:V \l__chemformula_tmpc_tl
          }
      }
  }

% handle subscripts
\cs_new_protected:Npn \__chemformula_subscript:n #1
  {
    \tl_put_right:Nn \l__chemformula_subscript_tl {#1}
    \__chemformula_clean_subscript:
    % if a subscript follows just store and do nothing else
    \peek_meaning:NF \chemformula_subscript:n
      {
        % if a superscript follows store and do nothing else
        % if something else follows both sub- and superscript
        \peek_meaning:NF \chemformula_superscript:n
          {
            \__chemformula_measure_subscript:V \l__chemformula_subscript_tl
            \__chemformula_measure_superscript:V \l__chemformula_superscript_tl
            \__chemformula_use_sub_and_superscript:
          }
      }
  }
\cs_generate_variant:Nn \__chemformula_subscript:n { V }

\cs_new_protected:Npn \__chemformula_clean_subscript:
  {
    \tl_replace_all:Nnn \l__chemformula_subscript_tl
      { \chemformula_single_bond: } { \chemformula_minus: }
    \tl_replace_all:Nnn \l__chemformula_subscript_tl
      { \chemformula_triple_bond: } {\chemformula_plus: }
    \tl_replace_all:Nnn \l__chemformula_subscript_tl
      { \chemformula_adduct: } { . }
    \tl_replace_all:Nnn \l__chemformula_subscript_tl
      { \chemformula_star_adduct: } { * }
  }

\cs_new_protected:Npn \__chemformula_subscript_raise:N #1
  {
    \hbox_set:Nn \l__chemformula_tmpa_box
      { \c_math_toggle_token \scriptstyle Hg \c_math_toggle_token }
    \hbox_set:Nn \l__chemformula_tmpb_box { Hg }
    \dim_set:Nn #1
      {
        - \box_ht:N \l__chemformula_tmpa_box
        + .4 \box_ht:N \l__chemformula_tmpb_box
        + \l__chemformula_subscript_shift_additional_tl
      }
    \chemformula_leave_vmode:
    \tex_raise:D #1
  }

\cs_new_protected:Npn \__chemformula_subscript_write:n #1
  {
    \group_begin:
      \tl_set_eq:NN \chemformula_subscript:n \use:n
      \tl_set_eq:NN \chemformula_superscript:n \use:n
      \__chemformula_subscript_raise:N \l__chemformula_subscript_shift_dim
      \hbox:n
        {
          \c_math_toggle_token
            \scriptstyle
            \prop_get:NoNTF \l__chemformula_numbers_prop
              {#1} \l__chemformula_tmpa_tl
              { \__chemformula_number_style:V \l__chemformula_tmpa_tl }
              { \__chemformula_number_style:n {#1} }
          \c_math_toggle_token
        }
    \group_end:
  }
\cs_generate_variant:Nn \__chemformula_subscript_write:n { V }

\cs_new_protected:Npn \__chemformula_measure_subscript:n #1
  {
    \hbox_set:Nn \l__chemformula_tmpa_box
      { \__chemformula_subscript_write:n {#1} }
    \dim_set:Nn \l__chemformula_subscript_dim
      { -\box_wd:N \l__chemformula_tmpa_box }
    \box_clear:N \l__chemformula_tmpa_box
  }
\cs_generate_variant:Nn \__chemformula_measure_subscript:n { V }

% superscripts
% remove double or nested sub- and superscripts
\cs_new_protected:Npn \chemformula_superscript:n #1
  {
    \chemformula_nobreak:
    \tl_if_eq:nnTF {#1} { \chemformula_superscript:n }
      { \__chemformula_superscript:n }
      {
        \tl_if_eq:nnTF {#1} { \chemformula_subscript:n }
          { \__chemformula_superscript:n }
          {
            \tl_set:Nn \l__chemformula_tmpc_tl {#1}
            \tl_if_in:nnT {#1} { \chemformula_subscript:n }
              { \tl_remove_all:Nn \l__chemformula_tmpc_tl { \chemformula_subscript:n } }
            \tl_if_in:nnT {#1} { \chemformula_superscript:n }
              { \tl_remove_all:Nn \l__chemformula_tmpc_tl { \chemformula_superscript:n } }
            \__chemformula_superscript:V \l__chemformula_tmpc_tl
          }
      }
  }

% handle superscripts
\cs_new_protected:Npn \__chemformula_superscript:n #1
  {
    \tl_put_right:Nn \l__chemformula_superscript_tl {#1}
    \__chemformula_clean_superscript:
    \peek_meaning:NF \chemformula_superscript:n
      {
        \peek_meaning:NF \chemformula_subscript:n
          {
            \__chemformula_measure_subscript:V \l__chemformula_subscript_tl
            \__chemformula_measure_superscript:V \l__chemformula_superscript_tl
            \__chemformula_use_sub_and_superscript:
          }
      }
  }
\cs_generate_variant:Nn \__chemformula_superscript:n { V }

\cs_new_protected:Npn \__chemformula_clean_superscript:
  {
    \tl_replace_all:Nnn \l__chemformula_superscript_tl
      { \chemformula_single_bond: } { \chemformula_minus: }
    \tl_replace_all:Nnn \l__chemformula_superscript_tl
      { - } { \chemformula_minus: }
    \tl_replace_all:Nnn \l__chemformula_superscript_tl
      { \chemformula_triple_bond: } { \chemformula_plus: }
    \tl_replace_all:Nnn \l__chemformula_superscript_tl
      { + } { \chemformula_plus: }
    \tl_replace_all:Nnn \l__chemformula_superscript_tl
      { \chemformula_adduct: } { \chemformula_radical_or_decimal: }
    \bool_if:NTF \l__chemformula_kroegervink_bool
      {
        \tl_replace_all:Nnn \l__chemformula_superscript_tl
          { ' } { \chemformula_kroegervink_negative: }
        \tl_replace_all:Nnn \l__chemformula_superscript_tl
          { \chemformula_adduct: } { . }
        \tl_replace_all:Nnn \l__chemformula_superscript_tl
          { \chemformula_star_adduct: } { * }
        \tl_replace_all:Nnn \l__chemformula_superscript_tl
          { \chemformula_radical_or_decimal: } { . }
        \tl_replace_all:Nnn \l__chemformula_superscript_tl
          { \chemformula_prime: } { \chemformula_kroegervink_negative: }
        \tl_replace_all:Nnn \l__chemformula_superscript_tl
          { * } { \chemformula_kroegervink_positive: }
        \tl_replace_all:Nnn \l__chemformula_superscript_tl
          { . } { \chemformula_kroegervink_positive: }
      }
      {
        \tl_replace_all:Nnn \l__chemformula_superscript_tl
          { \chemformula_star_adduct: } { * }
        \tl_replace_all:Nnn \l__chemformula_superscript_tl
          { . } { \chemformula_radical_or_decimal: }
        \tl_replace_all:Nnn \l__chemformula_superscript_tl
          { , } { \chemformula_decimal: }
      }
  }

\cs_new_protected:Npn \__chemformula_superscript_raise:N #1
  {
    \hbox_set:Nn \l__chemformula_tmpa_box
      { \c_math_toggle_token \scriptstyle Hg \c_math_toggle_token }
    \hbox_set:Nn \l__chemformula_tmpb_box { Hg }
    \dim_set:Nn #1
      {
        + \box_ht:N \l__chemformula_tmpb_box
        - .5 \box_ht:N \l__chemformula_tmpa_box
        + \l__chemformula_superscript_shift_additional_tl
      }
    \chemformula_leave_vmode:
    \tex_raise:D #1
  }

\cs_new_protected:Npn \__chemformula_superscript_write:n #1
  {
    \group_begin:
      \tl_set_eq:NN \chemformula_subscript:n \use:n
      \tl_set_eq:NN \chemformula_superscript:n \use:n
      \__chemformula_superscript_raise:N \l__chemformula_superscript_shift_dim
      \hbox:n
        {
          \c_math_toggle_token
            \scriptstyle
            \bool_if:NTF \l__chemformula_kroegervink_bool
              {
                \prop_get:NoNTF \l__chemformula_kroegervink_prop
                  {#1} \l__chemformula_tmpa_tl
                  { \tl_use:N \l__chemformula_tmpa_tl }
                  { \chemformula_charge_style:n {#1} }
              }
              {
                \prop_get:NoNTF \l__chemformula_charge_prop
                  {#1} \l__chemformula_tmpa_tl
                  { \tl_use:N \l__chemformula_tmpa_tl }
                  { \chemformula_charge_style:n {#1} }
              }
          \c_math_toggle_token
        }
    \group_end:
  }
\cs_generate_variant:Nn \__chemformula_superscript_write:n { V }

\cs_new_protected:Npn \__chemformula_measure_superscript:n #1
  {
    \hbox_set:Nn \l__chemformula_tmpa_box
      { \__chemformula_superscript_write:n {#1} }
    \dim_set:Nn \l__chemformula_superscript_dim
      { -\box_wd:N \l__chemformula_tmpa_box }
    \box_clear:N \l__chemformula_tmpa_box
  }
\cs_generate_variant:Nn \__chemformula_measure_superscript:n { V }

% typeset both sub- and superscripts
\cs_new_protected:Npn \__chemformula_use_sub_and_superscript:
  {
    \group_begin:
    % No shift for excited state
    \exp_args:No \tl_if_eq:nnT { \l__chemformula_superscript_tl } { * }
      {
        \bool_set_false:N \l__chemformula_charge_full_shift_bool
        \dim_zero:N \l__chemformula_charge_shift_dim
      }
    % no shift for Kroeger Vink notation
    \bool_if:NT \l__chemformula_kroegervink_bool
      {
        \bool_set_false:N \l__chemformula_charge_full_shift_bool
        \dim_zero:N \l__chemformula_charge_shift_dim
      }
    % align to the right if isotope else to the left
    \bool_if:NTF \l__chemformula_is_isotope_bool
      {
        \tl_if_blank:VF \l__chemformula_superscript_tl
          {
            \dim_compare:nT
              { \l__chemformula_subscript_dim < \l__chemformula_superscript_dim }
              {
                \skip_horizontal:n { -\l__chemformula_subscript_dim }
                \skip_horizontal:N \l__chemformula_superscript_dim
              }
          }
      }
      {
        % add hshift to the superscript if there also is a subscript
        \tl_if_blank:VF \l__chemformula_superscript_tl
          {
            \tl_if_blank:VF \l__chemformula_subscript_tl
              {
                \bool_if:NTF \l__chemformula_charge_full_shift_bool
                  { \skip_horizontal:n { -\l__chemformula_subscript_dim } }
                  { \skip_horizontal:N \l__chemformula_charge_shift_dim }
              }
          }
      }
    % typeset superscript
    \tl_if_blank:VF \l__chemformula_superscript_tl
      {
       \__chemformula_superscript_write:V \l__chemformula_superscript_tl
        % skip back for the subscript
        \tl_if_blank:VF \l__chemformula_subscript_tl
          {
            \bool_if:NTF \l__chemformula_is_isotope_bool
              { \skip_horizontal:N \l__chemformula_subscript_dim }
              {
                \skip_horizontal:N \l__chemformula_superscript_dim
                    \bool_if:NTF \l__chemformula_charge_full_shift_bool
                      { \skip_horizontal:N \l__chemformula_subscript_dim }
                      {
                        \skip_horizontal:n
                          { -\l__chemformula_charge_shift_dim }
                      }
              }
          }
      }
    % typeset subscript
    \tl_if_blank:VF \l__chemformula_subscript_tl
      { \__chemformula_subscript_write:V \l__chemformula_subscript_tl }
    \bool_if:NF \l__chemformula_is_isotope_bool
      {
        \dim_zero:N \l__chemformula_tmpa_dim
        \bool_if:NTF \l__chemformula_charge_full_shift_bool
          {
            \tl_if_blank:VF \l__chemformula_subscript_tl
              { \dim_set:Nn \l__chemformula_tmpa_dim
                { - \l__chemformula_superscript_dim } }
          }
          {
            \tl_if_blank:VF \l__chemformula_superscript_tl
              {
                \tl_if_blank:VF \l__chemformula_subscript_tl
                  {
                    \dim_set:Nn \l__chemformula_tmpa_dim
                      {
                        \l__chemformula_charge_shift_dim
                        - \l__chemformula_superscript_dim
                        + \l__chemformula_subscript_dim
                      }
                  }
              }
          }
        \dim_compare:nT { \l__chemformula_tmpa_dim > 0pt }
          { \skip_horizontal:N \l__chemformula_tmpa_dim }
      }
    \group_end:
    % clean up
    \bool_set_false:N \l__chemformula_is_isotope_bool
    \tl_clear:N \l__chemformula_subscript_tl
    \tl_clear:N \l__chemformula_superscript_tl
  }

% --------------------------------------------------------------------------
% read the input
\cs_new_protected:Npn \chemformula_input:n #1
  {
    \__chemformula_save_catcodes:
    \__chemformula_sanitize:Nn \l__chemformula_chemformula_tmpa_tl {#1}
    \chemformula_input_escape_text:V \l__chemformula_chemformula_tmpa_tl
    \chemformula_input_escape_math:n {#1}
    \chemformula_input_stoich:n {#1}
    \__chemformula_clean_chemmacros:V \l__chemformula_chemformula_tmpa_tl
    \chemformula_input_cmpd:VN
      \l__chemformula_chemformula_tmpa_tl \l__chemformula_input_tl
    \chemformula_input_arrow:n {#1}
    \chemformula_input_name:n {#1}
    \chemformula_input_addition:n {#1}
    \chemformula_input_symbol:n {#1}
  }

% --------------------------------------------------------------------------
% set options for next compound:
\cs_new_protected:Npn \chemformula_input_options:n #1
  {
    % \makeatother
    \char_set_catcode_other:N \@
    \tl_set_rescan:Nnn \l__chemformula_tmpa_tl
      { \char_set_catcode_letter:N \@ }
      {#1}
    \tl_if_in:VnTF \l__chemformula_tmpa_tl { @ }
      {
        \bool_set_true:N \l__chemformula_options_bool
        \bool_set_true:N \l__chemformula_is_option_bool
        \tl_remove_all:Nn \l__chemformula_tmpa_tl { @ }
        \exp_last_unbraced:Nno
        \tl_set:Nn \l__chemformula_internal_options_tl
          { \l__chemformula_tmpa_tl }
      }
      { \bool_set_false:N \l__chemformula_is_option_bool }
  }

% --------------------------------------------------------------------------
% input stoichiometric factors
\cs_new:Npn \chemformula_decimal: { { \l__chemformula_decimal_output_tl } }

\cs_new_protected:Npn \chemformula_input_stoich:n #1
  {
    \bool_set_true:N \l__chemformula_stoich_bool
    % the factor consists only of a parenthesis or a decimal marcer:
    \bool_set_true:N  \l__chemformula_no_stoich_bool
    \tl_map_inline:nn {#1}
      {
        \prop_if_in:NnF \l__chemformula_no_stoich_prop {##1}
          { \bool_set_false:N \l__chemformula_no_stoich_bool }
      }
    \bool_if:NF \l__chemformula_no_stoich_bool
      {
        \tl_map_inline:nn {#1}
          {
            \prop_get:NnNTF \l__chemformula_stoich_prop {##1} \l__chemformula_tmpa_tl
              {
                \bool_if:NT \l__chemformula_stoich_bool
                  { \tl_put_right:NV \l__chemformula_stoich_tl \l__chemformula_tmpa_tl }
              }
              { \bool_set_false:N \l__chemformula_stoich_bool }
           }
      }
    \bool_if:NTF \l__chemformula_stoich_bool
      {
        \tl_if_blank:VF \l__chemformula_stoich_tl
          {
            \tl_put_left:Nn \l__chemformula_stoich_tl { \q_mark }
            \__chemformula_sanitize:NV
              \l__chemformula_stoich_tl
              \l__chemformula_stoich_tl
            \__chemformula_print_stoich:V
              \l__chemformula_stoich_tl
          }
      }
      { \tl_clear:N \l__chemformula_stoich_tl }
  }

\cs_new:Npn \chemformula_bm:n #1 {#1}

\cs_new:Npn \__chemformula_print_stoich:n #1
  { \chemformula_parse_stoich:n {#1} }
\cs_generate_variant:Nn \__chemformula_print_stoich:n { V }

\cs_new_protected:Npn \chemformula_parse_stoich:n #1
  { \__chemformula_parse_stoich:w #1 \q_nil }

\NewDocumentCommand \chstoich { m }
  { \chemformula_parse_stoich:n {#1} }

\cs_new:Npn \__chemformula_parse_stoich:w \q_mark #1 \q_nil
  {
    \__chemformula_bool_set_if_first_last:Nnnn
      \l__chemformula_stoich_is_iupac_bool {#1} { ( } { ) }
    \bool_if:NTF \l__chemformula_stoich_is_iupac_bool
      { \__chemformula_parse_stoich_iupac:n {#1} }
      { \__chemformula_parse_stoich_regular:n {#1} }
  }

\DeclareInstance { xfrac } { chemformula-text-frac } { text }
  {
    slash-left-kern     = -.15em ,
    numerator-top-sep   = 0pt ,
    slash-right-kern    = -.15em
  }

\cs_new:Npn \__chemformula_parse_stoich_regular:n #1
  {
    \tl_if_in:nnTF {#1} { / }
      { \__chemformula_parse_stoich_frac:n {#1} }
      { \__chemformula_parse_stoich_decimal:n {#1} }
  }

\cs_new_protected:Npn \__chemformula_parse_stoich_decimal:n #1
  {
    % get head:
    \tl_set:Nx \l__chemformula_tmpa_tl { \tl_head:n {#1} }
    \tl_set:Nn \l__chemformula_tmpb_tl { \chemformula_decimal: }
    % check if stoich starts with decimal-marker and add leading 0 if so:
    \tl_if_eq:NNTF \l__chemformula_tmpa_tl \l__chemformula_tmpb_tl
      { \tl_put_right:Nn \l__chemformula_input_tl { 0#1 } }
      { \tl_put_right:Nn \l__chemformula_input_tl {#1} }
  }

\cs_new:Npn \__chemformula_parse_stoich_frac:n #1
  {
    \tl_if_in:nnTF {#1} { _ }
      { \__chemformula_parse_stoich_misc_frac:w #1 \q_nil }
      { \__chemformula_parse_stoich_frac:w #1 \q_nil }
  }

\cs_new_protected:Npn \__chemformula_parse_stoich_frac:w #1/#2 \q_nil
  {
    \tl_put_right:Nn \l__chemformula_input_tl
      { \__chemformula_frac:nn {#1} {#2} }
  }

\cs_new_protected:Npn \__chemformula_parse_stoich_misc_frac:w #1_#2/#3 \q_nil
  {
    \tl_put_right:Nn \l__chemformula_input_tl
      { \__chemformula_misc_frac:nnn {#1} {#2} {#3} }
  }

\cs_new_protected:Npn \__chemformula_parse_stoich_iupac:n #1
  {
    \bool_if:NTF \l__chemformula_stoich_parse_iupac_bool
      { \__chemformula_parse_stoich_iupac:w #1 \q_nil }
      { \tl_put_right:Nn \l__chemformula_input_tl {#1} }
  }

\cs_new:Npn \__chemformula_parse_stoich_iupac:w (#1) \q_nil
  {
    \tl_put_right:Nn \l__chemformula_input_tl { ( }
    \__chemformula_parse_stoich_regular:n {#1}
    \tl_put_right:Nn \l__chemformula_input_tl { ) }
  }

\cs_new_eq:NN \chemformula_math_frac:nn \frac

\cs_new:Npn \__chemformula_frac:nn #1#2
  {
    \bool_if:NT \l__chemformula_xfrac_bool
      { \sfrac[chemformula-text-frac]{#1}{#2} }
    \bool_if:NT \l__chemformula_nicefrac_bool
      { \nicefrac{#1}{#2} }
    \bool_if:NT \l__chemformula_mathfrac_bool
      {
        \c_math_toggle_token
          \chemformula_math_frac:nn { \text {#1} } { \text {#2} }
        \c_math_toggle_token
      }
  }

\cs_new:Npn \__chemformula_misc_frac:nnn #1#2#3
  {
    \bool_if:NT \l__chemformula_xfrac_bool
      { #1\sfrac[chemformula-text-frac]{#2}{#3} }
    \bool_if:NT \l__chemformula_nicefrac_bool
      { #1\nicefrac{#2}{#3} }
    \bool_if:NT \l__chemformula_mathfrac_bool
      {
        #1
        \c_math_toggle_token
          \chemformula_math_frac:nn { \text {#2} } { \text {#3} }
        \c_math_toggle_token
      }
  }

% --------------------------------------------------------------------------
% input compounds
\cs_new_protected:Npn \chemformula_input_cmpd:nN #1#2
  {
    \tl_if_blank:VTF \l__chemformula_stoich_tl
      {
        % TODO
        \__chemformula_detect_addition_symbols:n {#1}
        \__chemformula_detect_symbols:n {#1}
        \__chemformula_detect_arrows:n {#1}
        \__chemformula_detect_name:n {#1}
        \chemformula_input_options:n {#1}
        \bool_if:NT \l__chemformula_is_option_bool
          {
            \tl_put_right:Nn #2
              {
                \group_begin:
                  \keys_set:nV
                    {chemformula}
                    \l__chemformula_internal_options_tl
              }
          }
        \bool_if:nT
          {
            !\l__chemformula_is_option_bool &&
            !\l__chemformula_is_addition_symbol_bool &&
            !\l__chemformula_is_symbol_bool &&
            !\l__chemformula_is_arrow_bool &&
            !\l__chemformula_is_name_bool &&
            !\l__chemformula_first_last_text_bool &&
            !\l__chemformula_first_last_math_bool
          }
          {
            \__chemformula_handle_sub_and_superscripts:nN {#1} #2
            \bool_if:NT \l__chemformula_options_bool
              {
                \tl_put_right:Nn #2
                  {
                    \group_end:
                    \tl_clear:N \l__chemformula_internal_options_tl
                  }
                \bool_set_false:N \l__chemformula_options_bool
              }
          }
      }
      {
        \tl_put_right:Nn #2
          { \chemformula_skip_nobreak:N \l__chemformula_stoich_space_skip }
        \tl_clear:N \l__chemformula_stoich_tl
      }
  }
\cs_generate_variant:Nn \chemformula_input_cmpd:nN { V }

\cs_new_protected:Npn \chemformula_input_cmpd_no_check:nN #1#2
  { \__chemformula_handle_sub_and_superscripts:nN {#1} #2 }
\cs_generate_variant:Nn \chemformula_input_cmpd_no_check:nN { V }

\cs_new_protected:Npn \chemformula_font_inner:
  {
    \bool_if:NT \l__chemformula_fss_bool
      {
        \bool_if:NT \l__chemformula_fss_family_bool
          { \fontfamily { \l__chemformula_font_family_tl } }
        \bool_if:NT \l__chemformula_fss_series_bool
          { \fontseries { \l__chemformula_font_series_tl } }
        \bool_if:NT \l__chemformula_fss_shape_bool
          { \fontshape { \l__chemformula_font_shape_tl } }
        \selectfont
      }
    \bool_if:NT \l__chemformula_fontspec_bool
      { \chemformula_font: }
    \tl_use:N \l__chemformula_format_tl
    \exp_args:No \tl_if_eq:nnTF { \f@series } { bx }
      { \cs_set_eq:NN \chemformula_bm:n \bm }
      { \cs_set:Nn \chemformula_bm:n {##1} }
  }

\cs_new:Npn \chemformula_font: {}
\cs_new:Npn \__chemformula_fontspec:n #1
  {
    \tl_if_in:nnTF {#1} { [ }
      { \__chemformula_fontspec_aux:w #1 \q_stop }
      { \__chemformula_fontspec_aux:w [] #1 \q_stop }
  }

\cs_new:Npn \__chemformula_fontspec_aux:w [#1]#2 \q_stop
  { \newfontfamily \chemformula_font: [ #1 ] {#2} }

\cs_new_protected:Npn \__chemformula_save_catcodes:
  {
    \cs_gset_protected:Npx \__chemformula_restore:
      {
        \char_set_catcode:nn {  95 } { \char_value_catcode:n {  95 } }% _
        \char_set_catcode:nn {  58 } { \char_value_catcode:n {  58 } }% :
        \char_set_catcode:nn {  94 } { \char_value_catcode:n {  94 } }% ^
        \char_set_catcode:nn { 123 } { \char_value_catcode:n { 123 } }% {
        \char_set_catcode:nn { 125 } { \char_value_catcode:n { 125 } }% }
        \char_set_catcode:nn {  35 } { \char_value_catcode:n {  35 } }% #
        \char_set_catcode:nn {  33 } { \char_value_catcode:n {  33 } }% !
        \char_set_catcode:nn {  34 } { \char_value_catcode:n {  34 } }% "
        \char_set_catcode:nn {  60 } { \char_value_catcode:n {  60 } }% <
        \char_set_catcode:nn {  62 } { \char_value_catcode:n {  62 } }% >
      }
  }

\cs_new_protected:Npn \__chemformula_sanitize:Nn #1#2
  {
    \tl_set_rescan:Nnn #1
      {
        % expl3 catcodes:
        \char_set_catcode_letter:N \_
        \char_set_catcode_letter:N \:
        % I've forgotten why I put this here:
        \char_set_catcode_math_superscript:N \^
        % disable some of the specials (needed for sub- and superscripts):
        \char_set_catcode_letter:N \{
        \char_set_catcode_letter:N \}
        % this one seems not necessary any more:
        % \char_set_catcode_letter:N \\
        \char_set_catcode_letter:N \#
        % make the naming work with babel languages like French that make
        % ! active:
        \char_set_catcode_other:N  \!
        % make the naming work with babel languages like Spanish that make
        % < and > active:
        \char_set_catcode_other:N \>
        \char_set_catcode_other:N \<
        % ensure " is other:
        \char_set_catcode_other:N \"
      }
      {#2}
  }
\cs_generate_variant:Nn \__chemformula_sanitize:Nn { NV }

\cs_new_protected:Npn \__chemformula_prepare_output:N #1
  {
    \tl_set_rescan:NnV #1
      {
        \__chemformula_restore:
        \ExplSyntaxOn
        \makeatletter
      }
      #1
  }

\cs_new_protected:Npn \__chemformula_reset:Nn #1#2
  { \tl_set_rescan:Nnn #1 { \__chemformula_restore: } {#2} }
\cs_generate_variant:Nn \__chemformula_reset:Nn { NV }

\cs_new_protected:Npn \__chemformula_handle_sub_and_superscripts:nN #1#2
  {
    \__chemformula_sanitize:Nn \l__chemformula_tmpa_tl {#1}
    % let's see if the compound starts with a sub- or superscript:
    \tl_if_in:xnT { \tl_head:V \l__chemformula_tmpa_tl } { ^ }
      {
        \tl_put_left:Nn \l__chemformula_tmpa_tl
          { \bool_set_true:N \l__chemformula_is_isotope_bool }
      }
    \tl_if_in:xnT { \tl_head:V \l__chemformula_tmpa_tl } { _ }
      {
        \tl_put_left:Nn \l__chemformula_tmpa_tl
          { \bool_set_true:N \l__chemformula_is_isotope_bool }
      }
    \exp_args:NNx \prop_if_in:NnT \l__chemformula_numbers_prop
      { \tl_head:V \l__chemformula_tmpa_tl }
      {
        \tl_put_left:Nn \l__chemformula_tmpa_tl
          { \bool_set_true:N \l__chemformula_is_isotope_bool }
      }
    \tl_if_in:VnT \l__chemformula_tmpa_tl { ^ }
      {
        \tl_replace_all:Nnn \l__chemformula_tmpa_tl { ^ }
          { \chemformula_superscript:n }
      }
    \tl_if_in:VnT \l__chemformula_tmpa_tl { _ }
      {
        \tl_replace_all:Nnn \l__chemformula_tmpa_tl { _ }
          { \chemformula_subscript:n }
      }
    \int_zero:N \l__chemformula_count_tokens_int
    \tl_map_inline:Nn \l__chemformula_tmpa_tl
      {
        \int_incr:N \l__chemformula_count_tokens_int
        \int_compare:nTF
          { \l__chemformula_count_tokens_int = \tl_count:N \l__chemformula_tmpa_tl }
          {
            \tl_if_eq:nnTF {##1} { + }
              {
                \tl_put_right:Nn #2
                  { \chemformula_superscript:n { \chemformula_plus: } }
              }
              {
                \tl_if_eq:nnTF {##1} { - }
                  {
                    \tl_put_right:Nn #2
                      { \chemformula_superscript:n { \chemformula_minus: } }
                  }
                  {
                    \prop_get:NnNTF \l__chemformula_cmpd_prop {##1} \l__chemformula_tmpb_tl
                      { \tl_put_right:NV #2 \l__chemformula_tmpb_tl }
                      { \tl_put_right:Nn #2 {##1} }
                  }
              }
          }
          {
            \prop_get:NnNTF \l__chemformula_cmpd_prop {##1} \l__chemformula_tmpb_tl
              { \tl_put_right:NV #2 \l__chemformula_tmpb_tl }
              { \tl_put_right:Nn #2 {##1} }
          }
      }
    \bool_if:NT \l__chemformula_kroegervink_bool
      {
        \tl_replace_all:Nnn #2
          { \chemformula_prime: }
          { \chemformula_superscript:n { \chemformula_prime: } }
      }
  }

% --------------------------------------------------------------------------
% clean up chemmacros commands:
\cs_new_protected:Npn \__chemformula_clean_chemmacros:n #1
  {
    \cs_set:Nn \chemmacros_text:n
      { \mode_if_math:TF { \text {##1} } {##1} }
    \cs_set:Npn \chemmacros_xspace: {}
  }
\cs_generate_variant:Nn \__chemformula_clean_chemmacros:n { V }

% --------------------------------------------------------------------------
% input "and" sign
\prop_new:N \l__chemformula_addition_symbol_prop
\skip_new:N \l__chemformula_additions_symbol_space_skip
\tl_new:N \l__chemformula_additions_symbol_penalty_tl

\skip_set:Nn \l__chemformula_additions_symbol_space_skip
  {.3em plus .1em minus .1em}
\tl_set:Nn \l__chemformula_additions_symbol_penalty_tl {700}

\cs_generate_variant:Nn \skip_set:Nn {cV}
\cs_generate_variant:Nn \tl_set:Nn   {cV}

% #1: name
% #2: input symbol
% #3: output symbol
\cs_new_protected:Npn \chemformula_new_addition_symbol:nnn #1#2#3
  {
    \prop_put:Nnn \l__chemformula_addition_symbol_prop {#1} {#2}
    \skip_zero_new:c {l__chemformula_#1_space_skip}
    \skip_set:cV     {l__chemformula_#1_space_skip}
      \l__chemformula_additions_symbol_space_skip
    \tl_clear_new:c  {l__chemformula_#1_penalty_tl}
    \tl_set:cV       {l__chemformula_#1_penalty_tl}
      \l__chemformula_additions_symbol_penalty_tl
    \tl_clear_new:c  {l__chemformula_#1_output_tl}
    \tl_set:cn       {l__chemformula_#1_output_tl} {#3}
    \keys_define:nn {chemformula}
      {
        #1-space         .skip_set:c = {l__chemformula_#1_space_skip} ,
        #1-penalty       .tl_set:c   = {l__chemformula_#1_penalty_tl} ,
        #1-output-symbol .tl_set:c   = {l__chemformula_#1_output_tl}
      }
  }

% #1: name
\cs_new_protected:Npn \chemformula_get_addition_symbol:n #1
  {
    \chemformula_skip_nobreak:c {l__chemformula_#1_space_skip}
    \tl_use:c {l__chemformula_#1_output_tl}
    \chemformula_skip_nobreak_penalty:cn
      {l__chemformula_#1_space_skip}
      { \use:c {l__chemformula_#1_penalty_tl} }
  }

% #1: name
\cs_new_protected:Npn \chemformula_input_addition:n #1
  {
    \prop_map_inline:Nn \l__chemformula_addition_symbol_prop
      {
        \str_if_eq:nnT {#1} {##2}
          {
            \tl_put_right:Nn \l__chemformula_input_tl
              { \chemformula_get_addition_symbol:n {##1} }
            \prop_map_break:
          }
      }
  }

% #1: input string
\cs_new_protected:Npn \__chemformula_detect_addition_symbols:n #1
  {
    \bool_set_false:N \l__chemformula_is_addition_symbol_bool
    \chemformula_is_addition_symbol_input:nT {#1}
      { \bool_set_true:N \l__chemformula_is_addition_symbol_bool }
  }

\prg_new_protected_conditional:Npnn \chemformula_is_addition_symbol_input:n #1 {T,F,TF}
  {
    \bool_set_false:N \l__chemformula_tmpa_bool
    \prop_map_inline:Nn \l__chemformula_addition_symbol_prop
      {
        \str_if_eq:nnT {#1} {##2}
          {
            \bool_set_true:N \l__chemformula_tmpa_bool
            \prop_map_break:
          }
      }
    \bool_if:NTF \l__chemformula_tmpa_bool
      { \prg_return_true: }
      { \prg_return_false: }
  }

\prg_new_conditional:Npnn \chemformula_is_addition_symbol_name:n #1 {T,F,TF}
  {
    \prop_if_in:NnTF \l__chemformula_addition_symbol_prop {#1}
      { \prg_return_true: }
      { \prg_return_false: }
  }

\NewDocumentCommand \NewChemAdditionSymbol {mmm}
  {
    \chemformula_is_addition_symbol_name:nT {#1}
      { \msg_error:nnnn {chemformula} {new-addition-symbol} {#1} {#2} }
    \chemformula_is_addition_symbol_input:nT {#2}
      { \msg_error:nnnn {chemformula} {new-addition-symbol} {#1} {#2} }
    \chemformula_new_addition_symbol:nnn {#1} {#2} {#3}
  }

\NewDocumentCommand \ProvideChemAdditionSymbol {mmm}
  {
    \chemformula_is_addition_symbol_name:nF {#1}
      {
        \chemformula_is_addition_symbol_input:nF {#2}
          { \chemformula_new_addition_symbol:nnn {#1} {#2} {#3} }
      }
  }
  
\NewDocumentCommand \RenewChemAdditionSymbol {mmm}
  {
    \chemformula_is_addition_symbol_name:nF {#1}
      { \msg_error:nnnn {chemformula} {renew-addition-symbol} {#1} {#2} }
    \chemformula_is_addition_symbol_input:nF {#2}
      { \msg_error:nnnn {chemformula} {renew-addition-symbol} {#1} {#2} }
    \chemformula_new_addition_symbol:nnn {#1} {#2} {#3}
  }

\NewDocumentCommand \DeclareChemAdditionSymbol {mmm}
  { \chemformula_new_addition_symbol:nnn {#1} {#2} {#3} }

% default addition symbols:
\NewChemAdditionSymbol {plus}  {+} {+}
\NewChemAdditionSymbol {minus} {-} {$-$}

% --------------------------------------------------------------------------
% input escaping gas and precipitate
\prop_new:N \l__chemformula_symbols_prop

\cs_new_protected:Npn \chemformula_input_symbol:n #1
  {
    \prop_map_inline:Nn \l__chemformula_symbols_prop
      {
        \str_if_eq:nnT {#1} {##1}
          {
            \tl_put_right:Nn \l__chemformula_input_tl {##2}
            \prop_map_break:
          }
      }
    \bool_set_false:N \l__chemformula_is_symbol_bool
  }
\cs_generate_variant:Nn \str_if_eq:nnT {V}

\cs_new_protected:Npn \chemformula_new_symbol:nn #1#2
  { \prop_put:Nnn \l__chemformula_symbols_prop {#1} {#2} }
  
\cs_new_protected:Npn \__chemformula_detect_symbols:n #1
  {
    \bool_set_false:N \l__chemformula_is_symbol_bool
    \chemformula_is_symbol:nT {#1}
      { \bool_set_true:N \l__chemformula_is_symbol_bool }
  }

\prg_new_conditional:Npnn \chemformula_is_symbol:n #1 {T,F,TF}
  {
    \prop_if_in:NnTF \l__chemformula_symbols_prop {#1}
      { \prg_return_true: }
      { \prg_return_false: }
  }

\NewDocumentCommand \NewChemSymbol {mm}
  {
    \chemformula_is_symbol:nTF {#1}
      { \msg_error:nnn {chemformula} {new-symbol} {#1} }
      { \chemformula_new_symbol:nn {#1} {#2} }
  }

\NewDocumentCommand \ProvideChemSymbol {mm}
  {
    \chemformula_is_symbol:nF {#1}
      { \chemformula_new_symbol:nn {#1} {#2} }
  }
  
\NewDocumentCommand \RenewChemSymbol {mm}
  {
    \chemformula_is_symbol:nTF {#1}
      { \chemformula_new_symbol:nn {#1} {#2} }
      { \msg_error:nnn {chemformula} {renew-symbol} {#1} }
  }

\NewDocumentCommand \DeclareChemSymbol {mm}
  { \chemformula_new_symbol:nn {#1} {#2} }
  
\NewChemSymbol {v} {$\downarrow$}
\NewChemSymbol {^} {$\uparrow$}

% --------------------------------------------------------------------------
% input arrow
\cs_new_protected:Npn \chemformula_input_arrow:n #1
  {
    \bool_if:nT
      {
        \l__chemformula_is_arrow_bool &&
        !\l__chemformula_first_last_text_bool &&
        !\l__chemformula_first_last_math_bool
      }
      {
        \__chemformula_generate_arrows:Nn \l__chemformula_arrow_tmp_tl {#1}
        \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_arrow_tmp_tl
      }
    \bool_set_false:N \l__chemformula_is_arrow_bool
  }
\cs_generate_variant:Nn \chemformula_input_arrow:n { o,V }

% --------------------------------------------------------------------------
% input compound name
\cs_new_protected:Npn \chemformula_input_name:n #1
  {
    \bool_if:nT
      {
        \l__chemformula_is_name_bool &&
        !\l__chemformula_first_last_text_bool &&
        !\l__chemformula_first_last_math_bool
      }
      {
        \__chemformula_generate_name:Nn \l__chemformula_name_tmp_tl {#1}
        \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_name_tmp_tl
      }
    \bool_set_false:N \l__chemformula_is_name_bool
  }

% --------------------------------------------------------------------------
% input escaped text
% #1: <bool> #2: <tl> #3: <first> #4: <last>
\cs_new_protected:Npn \__chemformula_bool_set_if_first_last:Nnnn #1#2#3#4
  {
    \int_zero:N \l__chemformula_tmpa_int
    \int_zero:N \l__chemformula_tmpb_int
    \int_set:Nn \l__chemformula_tmpa_int { \tl_count:n {#2} }
    \tl_map_inline:nn {#2}
      {
        \int_incr:N \l__chemformula_tmpb_int
        \int_compare:nT { \l__chemformula_tmpb_int = 1 }
          {
            \tl_if_eq:nnT {##1} {#3}
              { \bool_set_true:N #1 }
          }
        \int_compare:nT { \l__chemformula_tmpb_int = \l__chemformula_tmpa_int }
          {
            \tl_if_eq:nnF {##1} {#4}
              { \bool_set_false:N #1 }
          }
      }
  }

\cs_new_protected:Npn \chemformula_input_escape_text:n #1
  {
    \__chemformula_first_last_text:n {#1}
    \bool_if:NT \l__chemformula_first_last_double_bool
      {
        \bool_set_true:N \l__chemformula_first_last_text_bool
        \__chemformula_read_escape_double:w #1 \q_nil
      }
    \bool_if:NT \l__chemformula_first_last_single_bool
      {
        \bool_set_true:N \l__chemformula_first_last_text_bool
        \__chemformula_read_escape_single:w #1 \q_nil
      }
  }
\cs_generate_variant:Nn \chemformula_input_escape_text:n { V }

\cs_new_protected:Npn \__chemformula_read_escape_text:n #1
  {
    \tl_set_rescan:Nnn \l__chemformula_tmpa_tl
      {
        \char_set_catcode_letter:N \_
        \char_set_catcode_other:N \:
        
      }
      {#1}
    \tl_replace_all:Nnn \l__chemformula_tmpa_tl
      { \_ } { chemformulaplaceholder }
    \tl_replace_all:Nnn \l__chemformula_tmpa_tl
      { _ } { \sb }
    \tl_replace_all:Nnn \l__chemformula_tmpa_tl
      { chemformulaplaceholder } { \_ }
    % TODO: waum ist das auskommentiert
    % \__chemformula_reset:NV \l__chemformula_tmpa_tl \l__chemformula_tmpa_tl
    \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_tmpa_tl
  }

\cs_new:Npn \__chemformula_read_escape_double:w "#1" \q_nil
  { \__chemformula_read_escape_text:n {#1} }

\cs_new:Npn \__chemformula_read_escape_single:w '#1' \q_nil
  { \__chemformula_read_escape_text:n {#1} }

\cs_new_protected:Npn \__chemformula_first_last_text:n #1
  {
    \bool_set_false:N \l__chemformula_first_last_double_bool
    \bool_set_false:N \l__chemformula_first_last_single_bool
    \bool_set_false:N \l__chemformula_first_last_text_bool
    \__chemformula_bool_set_if_first_last:Nnnn
      \l__chemformula_first_last_double_bool
      {#1}
      { " } { " }
    \bool_if:NF \l__chemformula_first_last_double_bool
      {
        \__chemformula_bool_set_if_first_last:Nnnn
          \l__chemformula_first_last_single_bool
          {#1}
          { ' } { ' }
      }
  }

% --------------------------------------------------------------------------
% input escaped math
\cs_new_protected:Npn \chemformula_input_escape_math:n #1
  {
    \__chemformula_first_last_math:n {#1}
    \bool_if:NT \l__chemformula_first_last_dollar_bool
      {
        \bool_set_true:N \l__chemformula_first_last_math_bool
        \__chemformula_read_escape_dollar:w #1 \q_nil
      }
    \bool_if:NT \l__chemformula_first_last_mathbraces_bool
      {
        \bool_set_true:N \l__chemformula_first_last_math_bool
        \__chemformula_read_escape_mathbraces:w #1 \q_nil
      }
  }

\cs_new_protected:Npn \__chemformula_read_escape_math:n #1
  {
    \tl_set_rescan:Nnn \l__chemformula_tmpa_tl
      {
        \char_set_catcode_letter:N \_
        \char_set_catcode_letter:N \:
      }
      { \c_math_toggle_token #1 \c_math_toggle_token }
    \tl_replace_all:Nnn \l__chemformula_tmpa_tl
      { \_ } { chemformulaplaceholder }
    \tl_replace_all:Nnn \l__chemformula_tmpa_tl
      { _ } { \sb }
    \tl_replace_all:Nnn \l__chemformula_tmpa_tl
      { chemformulaplaceholder } { \_ }
    % \__chemformula_reset:NV \l__chemformula_tmpa_tl \l__chemformula_tmpa_tl
    \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_tmpa_tl
    \tl_put_right:Nn \l__chemformula_input_tl
      { \chemformula_skip_nobreak:N \l__chemformula_math_space_skip }
  }

\cs_new:Npn \__chemformula_read_escape_dollar:w $#1$ \q_nil
  { \__chemformula_read_escape_math:n {#1} }

\cs_new:Npn \__chemformula_read_escape_mathbraces:w \(#1\) \q_nil
  { \__chemformula_read_escape_math:n {#1} }

\cs_new_protected:Npn \__chemformula_first_last_math:n #1
  {
    \bool_set_false:N \l__chemformula_first_last_math_bool
    \bool_set_false:N \l__chemformula_first_last_dollar_bool
    \bool_set_false:N \l__chemformula_first_last_mathbraces_bool
    \__chemformula_bool_set_if_first_last:Nnnn
      \l__chemformula_first_last_dollar_bool
      {#1}
      { $ } { $ }
    \bool_if:NF \l__chemformula_first_last_dollar_bool
      {
        \__chemformula_bool_set_if_first_last:Nnnn
          \l__chemformula_first_last_mathbraces_bool
          {#1}
          { \( } { \) }
      }
  }

% --------------------------------------------------------------------------
% customization of output other than arrows
\keys_define:nn {chemformula}
  {
    circled            .choice: ,
    circled / none     .code:n =
      { \bool_set_false:N \l_chemformula_formal_charges_bool } ,
    circled / formal   .code:n =
      { \bool_set_false:N \l_chemformula_formal_charges_bool } ,
    circled / all      .code:n =
      { \bool_set_true:N \l_chemformula_formal_charges_bool  } ,
    circled            .default:n  = all ,
    circletype         .choice: ,
    circletype / math  .code:n  =
      { \bool_set_false:N \l_chemformula_formal_chem_bool } ,
    circletype / chem  .code:n  =
      { \bool_set_true:N \l_chemformula_formal_chem_bool } ,
    circletype         .default:n = chem ,
    charge-hshift         .code:n    =
      \tl_if_eq:nnTF {#1} { full }
        { \bool_set_true:N \l__chemformula_charge_full_shift_bool }
        {
          \bool_set_false:N \l__chemformula_charge_full_shift_bool
          \dim_set:Nn \l__chemformula_charge_shift_dim {#1}
        } ,
    charge-hshift         .default:n = .25em ,
    charge-vshift         .tl_set:N =
      \l__chemformula_superscript_shift_additional_tl ,
    charge-style          .choice: ,
    charge-style / text   .code:n    =
      \bool_set_false:N \l__chemformula_charge_style_math_bool ,
    charge-style / math   .code:n    =
      \bool_set_true:N \l__chemformula_charge_style_math_bool ,
    subscript-vshift      .tl_set:N =
      \l__chemformula_subscript_shift_additional_tl ,
    subscript-vshift      .default:n = 0pt ,
    subscript-style       .choice: ,
    subscript-style / text .code:n   =
      \bool_set_false:N \l__chemformula_number_style_math_bool ,
    subscript-style / math .code:n   =
      \bool_set_true:N \l__chemformula_number_style_math_bool ,
    decimal-marker        .tl_set:N  = \l__chemformula_decimal_output_tl ,
    frac-style            .choice: ,
    frac-style / math     .code:n    =
      \bool_set_false:N \l__chemformula_xfrac_bool
      \bool_set_false:N \l__chemformula_nicefrac_bool
      \bool_set_true:N \l__chemformula_mathfrac_bool ,
    frac-style / xfrac    .code:n    =
      \bool_set_true:N \l__chemformula_xfrac_bool
      \bool_set_false:N \l__chemformula_nicefrac_bool
      \bool_set_false:N \l__chemformula_mathfrac_bool ,
    frac-style / nicefrac .code:n    =
      \bool_set_false:N \l__chemformula_xfrac_bool
      \bool_set_true:N \l__chemformula_nicefrac_bool
      \bool_set_false:N \l__chemformula_mathfrac_bool ,
    frac-math-cmd         .code:n     =
      { \cs_set_eq:NN \chemformula_math_frac:nn #1 } ,
    stoich-paren-parse    .bool_set:N = \l__chemformula_stoich_parse_iupac_bool ,
    stoich-space          .skip_set:N = \l__chemformula_stoich_space_skip ,
    stoich-print          .code:n     =
      \cs_set_eq:NN \chemformula_print_stoich:n #1 ,
    adduct-space          .dim_set:N  = \l__chemformula_adduct_space_dim ,
    math-space            .skip_set:N = \l__chemformula_math_space_skip ,
    name-format           .tl_set:N   = \l__chemformula_name_format_tl ,
    name-width            .code:n     =
      {
        \tl_if_eq:nnTF {#1} { auto }
          { \bool_set_false:N \l__chemformula_name_width_bool }
          {
            \bool_set_true:N \l__chemformula_name_width_bool
            \dim_set:Nn \l__chemformula_name_dim {#1}
          }
      } ,
    bond-length           .dim_set:N = \l__chemformula_bond_dim ,
    bond-offset           .dim_set:N = \l__chemformula_bond_space_dim ,
    bond-style            .code:n    =
      \tikzset { chembond/.style={Butt~Cap-Butt~Cap,#1} } ,
    bond-penalty          .tl_set:N  = \l__chemformula_bond_penalty_tl ,
    font-family           .code:n    =
      \bool_set_true:N \l__chemformula_fss_bool
      \bool_set_false:N \l__chemformula_fontspec_bool
      \bool_set_true:N \l__chemformula_fss_family_bool
      \tl_set:Nn \l__chemformula_font_family_tl {#1} ,
    font-series           .code:n    =
      \bool_set_true:N \l__chemformula_fss_bool
      \bool_set_false:N \l__chemformula_fontspec_bool
      \bool_set_true:N \l__chemformula_fss_series_bool
      \tl_set:Nn \l__chemformula_font_series_tl {#1} ,
    font-shape            .code:n    =
      \bool_set_true:N \l__chemformula_fss_bool
      \bool_set_false:N \l__chemformula_fontspec_bool
      \bool_set_true:N \l__chemformula_fss_shape_bool
      \tl_set:Nn \l__chemformula_font_shape_tl {#1} ,
    font-spec             .code:n    =
      \bool_set_false:N \l__chemformula_fss_bool
      \bool_set_true:N \l__chemformula_fontspec_bool
      \__chemformula_fontspec:n {#1} ,
    format                .code:n    =
      \bool_set_false:N \l__chemformula_fss_bool
      \bool_set_false:N \l__chemformula_fontspec_bool
      \tl_set:Nn \l__chemformula_format_tl {#1}
  }

% --------------------------------------------------------------------------
% \chlewis[opions]{el spec}{atom}

\keys_define:nn {chemformula}
  {
    lewis-default     .tl_set:N  = \l__chemformula_elspec_default_type_tl ,
    lewis-distance    .dim_set:N = \l__chemformula_elspec_pair_distance_dim ,
    lewis-line-length .dim_set:N = \l__chemformula_elspec_pair_line_length_dim ,
    lewis-line-width  .dim_set:N = \l__chemformula_elspec_pair_width_dim ,
    lewis-offset      .tl_set:N  = \l__chemformula_elspec_radius_tl
  }

% #1: options
% #2- el spec
% #3: atom
\cs_new_protected:Npn \chemformula_lewis:nnn #1#2#3
  {
    \group_begin:
      \keys_set:nn {chemformula} {#1}
      \int_gincr:N \g__chemformula_lewis_int
      \chemformula_get_lewis_sequence:Nn \l__chemformula_tmpa_seq {#2}
      \chemformula_tikz:nn { baseline }
        {
          \chemformula_node:nxn { anchor=base , inner~sep=0pt }
            { chlewis-\int_use:N \g__chemformula_lewis_int }
            {
              \bool_if:NTF \l_chemformula_inside_ch_bool
                {#3}
                { \chemformula_chcpd:nn {} {#3} }
            }
          \seq_map_inline:Nn \l__chemformula_tmpa_seq
            { \chemformula_lewis_get_angle_and_spec:n {##1} }
        }
    \group_end:
  }

\cs_new_protected:Npn \chemformula_get_lewis_sequence:Nn #1#2
  {
    \tl_set:Nn \l__chemformula_tmpa_tl {#2}
    \tl_replace_all:Nnn \l__chemformula_tmpa_tl { : } { \scan_stop: : , }
    \tl_replace_all:NVn \l__chemformula_tmpa_tl \c_chemformula_colon_tl
      { \scan_stop: : , }
    \tl_replace_all:Nnn \l__chemformula_tmpa_tl { . } { \scan_stop: . , }
    \tl_replace_all:Nnn \l__chemformula_tmpa_tl { | } { \scan_stop: | , }
    \tl_replace_all:Nnn \l__chemformula_tmpa_tl { o } { \scan_stop: o , }
    \seq_set_split:NnV #1 { , } \l__chemformula_tmpa_tl
  }
\cs_generate_variant:Nn \tl_replace_all:Nnn { NV }

\cs_new:Npn \chemformula_lewis_get_angle_and_spec:n #1
  { \__chemformula_lewis_get_angle_and_spec:w #1 \scan_stop: \scan_stop: \q_stop }

\cs_new_protected:Npn
  \__chemformula_lewis_get_angle_and_spec:w #1 \scan_stop: #2 \scan_stop: #3 \q_stop
  {
    \tl_if_blank:nF {#1}
      {
        \tl_set:Nn \l__chemformula_elspec_angle_tl {#1}
        \tl_if_blank:nTF {#2}
          {
            \tl_set_eq:NN
              \l__chemformula_elspec_type_tl
              \l__chemformula_elspec_default_type_tl
          }
          { \tl_set:Nn \l__chemformula_elspec_type_tl {#2} }
        \__chemformula_lewis_set_elspec_type:V \l__chemformula_elspec_type_tl
      }
  }

\cs_new_protected:Npn \__chemformula_lewis_set_elspec_type:n #1
  {
    \prop_get:NnNT \l__chemformula_lewis_elspec_types_prop {#1}
      \l__chemformula_tmpa_tl
      { \tl_use:N \l__chemformula_tmpa_tl }
  }
\cs_generate_variant:Nn \__chemformula_lewis_set_elspec_type:n { V }

\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { | }
  { \__chemformula_lewis_elspec_pair_line: }
\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { : }
  { \__chemformula_lewis_elspec_pair_dots: }
\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { . }
  { \__chemformula_lewis_elspec_single: }
\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { o }
  { \__chemformula_lewis_elspec_empty: }
\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { pair }
  { \__chemformula_lewis_elspec_pair_dots: }
\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { pair~(dotted) }
  { \__chemformula_lewis_elspec_pair_dots: }
\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { pair~(line) }
  { \__chemformula_lewis_elspec_pair_line: }
\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { single }
  { \__chemformula_lewis_elspec_single: }
\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { empty }
  { \__chemformula_lewis_elspec_empty: }

\cs_new_protected:Npn \__chemformula_lewis_elspec_pair_dots:
  {
    \chemformula_draw:nn
      {
        fill,
        inner~sep=0pt,
        outer~sep=0pt
      }
      {
        (node~cs \c_chemformula_colon_tl
          name  = chlewis-\int_use:N \g__chemformula_lewis_int ,
          angle = \l__chemformula_elspec_angle_tl
        )
        ++
        (
          \l__chemformula_elspec_angle_tl
          \c_chemformula_colon_tl
          \l__chemformula_elspec_radius_tl
        )
        ++
        (
          \l__chemformula_elspec_angle_tl +90
          \c_chemformula_colon_tl
          .5\l__chemformula_elspec_pair_distance_dim
        )
        circle (\l__chemformula_radical_radius_dim)
        ++
        (
          \l__chemformula_elspec_angle_tl -90
          \c_chemformula_colon_tl
          \l__chemformula_elspec_pair_distance_dim
        )
        circle (\l__chemformula_radical_radius_dim)
      }
  }

\cs_new_protected:Npn \__chemformula_lewis_elspec_pair_line:
  {
    \chemformula_draw:nn
      { line~width = \l__chemformula_elspec_pair_width_dim }
      {
        (node~cs \c_chemformula_colon_tl
          name  = chlewis-\int_use:N \g__chemformula_lewis_int ,
          angle = \l__chemformula_elspec_angle_tl
        )
        ++
        (
          \l__chemformula_elspec_angle_tl
          \c_chemformula_colon_tl
          \l__chemformula_elspec_radius_tl
        )
        ++
        (
          \l__chemformula_elspec_angle_tl +90
          \c_chemformula_colon_tl
          .5\l__chemformula_elspec_pair_line_length_dim
        )
        --
        ++
        (
          \l__chemformula_elspec_angle_tl -90
          \c_chemformula_colon_tl
          \l__chemformula_elspec_pair_line_length_dim
        )
      }
  }

\cs_new_protected:Npn \__chemformula_lewis_elspec_single:
  {
    \chemformula_draw:nn
      {
        fill,
        inner~sep=0pt,
        outer~sep=0pt
      }
      {
        (node~cs \c_chemformula_colon_tl
          name  = chlewis-\int_use:N \g__chemformula_lewis_int ,
          angle = \l__chemformula_elspec_angle_tl
        )
        ++
        (
          \l__chemformula_elspec_angle_tl
          \c_chemformula_colon_tl
          \l__chemformula_elspec_radius_tl
        )
        circle (\l__chemformula_radical_radius_dim)
      }
  }

\cs_new_protected:Npn \__chemformula_lewis_elspec_empty:
  {
    \chemformula_draw:nn { }
      {
        (node~cs \c_chemformula_colon_tl
          name  = chlewis-\int_use:N \g__chemformula_lewis_int ,
          angle = \l__chemformula_elspec_angle_tl
        )
        ++
        (
          \l__chemformula_elspec_angle_tl
          \c_chemformula_colon_tl
          \l__chemformula_elspec_radius_tl
        )
        ++
        (
          \l__chemformula_elspec_angle_tl +90
          \c_chemformula_colon_tl
          .5\l__chemformula_elspec_pair_line_length_dim
        )
        coordinate (chlewis-tmp1)
        ++
        (
          \l__chemformula_elspec_angle_tl -90
          \c_chemformula_colon_tl
          \l__chemformula_elspec_pair_line_length_dim
        )
        coordinate (chlewis-tmp2)
        ++
        (
          \l__chemformula_elspec_angle_tl
          \c_chemformula_colon_tl
          .25\l__chemformula_elspec_pair_line_length_dim
        )
        coordinate (chlewis-tmp3)
        ++
        (
          \l__chemformula_elspec_angle_tl +90
          \c_chemformula_colon_tl
          \l__chemformula_elspec_pair_line_length_dim
        )
        coordinate (chlewis-tmp4)
        (chlewis-tmp1) -- (chlewis-tmp2) --
        (chlewis-tmp3) -- (chlewis-tmp4) --
        cycle
      }
  }

\NewDocumentCommand\chlewis{O{}mm}
  { \chemformula_lewis:nnn {#1} {#2} {#3} }

% --------------------------------------------------------------------------

\NewDocumentCommand \setchemformula { m }
  { \keys_set:nn {chemformula} {#1} }

\setchemformula{
  bond-style  = {} ,
  arrow-style = {}
}

% --------------------------------------------------------------------------
% hyperref support
\AfterPackage* { hyperref }
  {
    \pdfstringdefDisableCommands
      {
        \cs_set:Npn \chcpd #1 {#1}
        \cs_set:Npn \charrow #1 {#1}
        \cs_set:Npn \chname (#1)(#2) { #2~(#1) }
        \cs_set:Npn \ch #1 {#1}
        \cs_set:Npn \chlewis #1#2 {#2}
      }
  }

\tex_endinput:D

% --------------------------------------------------------------------------
VERSION HISTORY
2012/01/28 - version 3.0  - bundled with packages `chemmacros' and `ghs'
2012/01/30 - version 3.0a - bugfix
                          - renamed formula => chemformula
                            (following a request by Karl Berry for TeXlive)
2012/02/03 - version 3.0b - stepped number with `chemmacros'
2012/02/05 - version 3.0c - stepped number with `chemmacros'
2012/02/10 - version 3.0d - several bugfixes
                          - new arrow type <>
2012/02/19 - version 3.1  - new arrow types -/>, </- and <o>
                          - new commands \DeclareChemArrow, \RenewChemArrow and
                            \ShowChemArrow
2012/02/26 - version 3.1a - stepped number with `chemmacros'
2012/03/03 - version 3.1b - arrow types are stored in a sequence to automate the
                            search and replace in the right order 
                          - new arrow type ==                                   
                          - IUPAC compliance for stoichiometric factors
                          - new handling of super- and subscripts to correct
                            various flaws: clear distinction between isotope and
                            formula
                          - new option charge-vshift
2012/03/14 - version 3.1c - improved arrow labels
2012/03/20 - version 3.2  - new: option input via @{<options>}
2012/05/07 - version 3.3  - \ch now bypasses \ref{}, \label{}, and \intertext{}
2012/05/13 - version 3.3a - stepped number with `chemmacros'
2012/05/18 - version 3.3b - stepped number with `chemmacros'
2012/05/18 - version 3.3c - stepped number with `chemmacros'
2012/07/24 - version 3.3d - stepped number with `chemmacros'
                          - default bond length set to 1.1667ex
                          - bug fix in the bonds
2012/08/21 - version 3.3e - stepped number with `chemmacros'
2012/09/11 - version 3.4  - cleaned a little, minor bug fixes
                          - switched to internal scratch variables
                          - new command \bond, more bond types
                          - new commands \DeclareChemBond, \DeclareChemBondAlias,
                            \RenewChemBond and \ShowChemBond
                          - radical point thicker, new options `radical-style'
                            and `radical-radius'
2012/10/03 - version 3.4a - stepped number with `chemmacros'
2013/01/04 - version 3.4b - bug fix in the sub- and superscript handling
2013/01/28 - version 3.5  - disallow breaks at bonds
                          - allow breaks after arrows
                          - made some spaces in chemformulas stretch- and
                            shrinkable
                          - various internal code improvements
                          - changed defaults for horizontal spaces that have in
                            set in ex into corresponding values in em.
                          - improvements to the placement of sub- and superscripts
2013/02/19 - version 3.5a - stepped number with `chemmacros'
2013/02/26 - version 3.6  - support for use with the `breqn' package
                          - math escaping also via \(\)
                          - internal: clearer escaping macros
                          - new options: `radical-vshift', `radical-hshift'
                            and `radical-space'
                          - bug fix: `radical-...' options are now correctly set
                          - stoichiometric factors: add leading 0 if missing
                          - new option: `stoich-paren-parse'
                          - internal changes: be way more rigid about protected
                            and expandable macros
                          - internal changes: clearer distinction between
                            private macros and accessable module macros
                          - internal changes: clearer distinction between
                            document commands and module level commands
                          - !()() syntax now also works with babel's French
2013/02/27 - version 3.6a - bug fix: escaped text and math stays escaped, i.e.
                            also arrow code like `<=>'
2013/04/19 - version 3.6b - new option `arrow-min-length'
                          - bug fix: stoichiometric fractions correctly displayed
2013/07/06 - version 4.0  - don't need `chemmacros' package any more,
                            `chemformula' can be used stand-alone;
                            this has lead to a few definitions that previously
                            were done by chemmacros; chemmacros will get them
                            now from chemformula when needed
                          - bug fix: allow braces in subscripts and superscripts
                            by disabling superfluous \chemformula_subscript:n
                            and \chemformula_superscript:n in the scripts write
                            commands
                          - remove superfluous rescanning at the begin of the
                            formula input; this is handled by the sanitize
                            command later anyway
                          - changed internal mathshifts from $ ... $ to \( ... \)
                          - removed superfluous \textstyle from math-frac
                            definition
                          - new command \charrow{}[][] that allows direct
                            access to chemformula's arrows
                          - new command \chname()() that allows direct access
                            to chemformula's naming
                          - new command \chcpd[]{} that allows typesetting a
                            simple single formula - also not nestable with \ch
                          - new command \setchemformula
                          - package option: `strict'
                          - don't allow a line break before a plus
                            (`chem-and')
                          - don't allow a line break between a stoichiometric
                            factor and a compound
                          - changed formal charges to match ``plain'' charges
2013/07/26 - version 4.0a - added options `arrow-penalty' (0), `plus-penalty'
                            (700) and `bond-penalty' (10000) that determine if
                            there may be a break after an arrow, a bond or the
                            plus
2013/08/24 - version 4.1  - changed `0' values in TikZ coordinates into `0pt'
                            see http://tex.stackexchange.com/q/128792/5049 and
                            http://tex.stackexchange.com/q/118467/5049 for
                            reference
                          - new option `tikz-external-disable'
                          - new option `frac-math-cmd'
2013/10/24 - version 4.2  - \chemformula_font_inner: is only applied /once/ to
                            a formula, and at the beginning, fixes
                            https://bitbucket.org/cgnieder/chemmacros/issue/23
                          - fixed wrong setting of the TikZ bond style
                          - new option `arrow-style'
                          - new command \chlewis
2013/11/04 - version 4.2a - bug fix in \chcpd,
                          - change sanitizing/restoring of category codes
2014/01/24 - version 4.3  - changed behaviour of \DeclareChem to match
                            \DeclareRobustCommand, i.e., no check if command
                            is defined; added a \NewChem variant to each that
                            /does/ check; use \NewChem instead of \DeclareChem
                            for definitions
                          - new option stoich-print
                          - new command \chstoich
2014/01/29 - version 4.4  - treat a single `-' as a minus sign
2014/04/07 - version 4.5  - make sure that < and > have catcode 12 when read
                            as parts of arrows
                          - new arrow types `>=<', `>=<<', `>>=<' and `<==>'
                          - arrow lengths and compound offset now correctly
                            adapts to new fontsize if relative lengths (em,ex)
                            are used
                          - allow optional arguments to \\ in equation
                            environments
                          - allow optional arguments to \label in equation
                            environments
                            (credits: http://tex.stackexchange.com/a/166661/5049)
                          - support for Kröger-Vink notation
2014/06/30 - version 4.6  - fix: a comma in a superscript is typeset according
                            to `decimal-marker' again
                          - fix charge type behaviour: option `circled' and
                            `circletype' are now obeyed if the option is
                            changed mid-document
                          - new option `chemformula/circled' similar to
                            `chemmacros/circled'
                          - new option `chemformula/circletype' similar to
                            `chemmacros/circletype'
2014/08/04 - version 4.7  - change dependency: pgf library `arrows.meta'
                            instead of `arrows'
                          - new arrow tip definition allows redeclaration to
                            other existing tips by \pgfkeys{cf/.tip=<tip>}
2014/08/08 - version 4.8  - fix bug introduced in last update: `butt cap' now
                            needs to be `Butt Cap' with the new `arrows.meta'
                            library
                          - split from `chemmacros' bundle as independent
                            package
2014/10/07 - version 4.9  - new options: `minus-space', `minus-penalty',
                            `plus-output-symbol' and `minus-output-symbol'
2015/03/16 - version 4.10 - new macros \NewChemCompoundProperty,
                            \RenewChemCompoundProperty,
                            \DeclareChemCompoundProperty,
                            \RemoveChemCompoundProperty
2015/04/03 - version 4.10a - bug fix in \chemformula_input_stoich:n
2015/06/30 - version 4.11  - small changes in \chcpd
                           - remove unnecessary \mathchoice => noticable speed
                             improvement
                           - \NewChemAdditionSymbol
                           - \NewChemSymbol
2015/08/12 - version 4.12  - remove chemmacros' `circletype' and `circled'
                             options. They really belong to chemmacros
                           - change requirement amsmath -> amstext
                           - shorten definition of double and triple bonds
2015/08/29 - version 4.12a - \chemformula_formal_plus: ,
                             \chemformula_formal_minus:
                             \ProvideChem... equivalents to all \NewChem...
                             macros 

% --------------------------------------------------------------------------
% TODO
- Addukte: Zahlen nach * und . automatisch erkennen?
- make escaped text/math /truely/ escaped, i.e., behave as if it's been input
  /outside/ of \ch