<html><head><meta name="color-scheme" content="light dark"></head><body><pre style="word-wrap: break-word; white-space: pre-wrap;">% --------------------------------------------------------------------------
% the CHEMMACROS package v6.2a 2022/03/12
%
%   comprehensive support for typesetting chemistry documents
%
% --------------------------------------------------------------------------
% Web:    https://github.org/cgnieder/chemmacros/
% E-Mail: chemmacros@cnltx.de
% --------------------------------------------------------------------------
% If you have any ideas, questions, suggestions or bugs to report, please
% feel free to contact us.
% --------------------------------------------------------------------------
% Copyright 2011--2021 Clemens Niederberger
%           2022--     Clemens Niederberger &amp; Sonja K.
%
% This work may be distributed and/or modified under the
% conditions of the LaTeX Project Public License, either version 1.3c
% 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 1.3c or later is part of all distributions of LaTeX
% version 2008/05/04 or later.
%
% This work has the LPPL maintenance status `maintained'.
%
% The Current Maintainers of this work are Clemens Niederberger and Sonja K.
% --------------------------------------------------------------------------
\RequirePackage {l3keys2e}

\DeclareRelease {v4} {2015-02-08} {chemmacros-2015-02-08.sty}
\DeclareRelease {v5} {2020-03-07} {chemmacros-2020-03-07.sty}

\ExplSyntaxOn

% --------------------------------------------------------------------------
% package information:
\tl_const:Nn \c_chemmacros_date_tl {2022/03/11}
\tl_const:Nn \c_chemmacros_version_major_number_tl {6}
\tl_const:Nn \c_chemmacros_version_minor_number_tl {2}
\tl_const:Nn \c_chemmacros_version_subrelease_tl   {a}
\tl_const:Nx \c_chemmacros_version_number_tl
  {
    \c_chemmacros_version_major_number_tl .
    \c_chemmacros_version_minor_number_tl
  }
\tl_const:Nx \c_chemmacros_version_tl
  {
    \c_chemmacros_version_number_tl
    \c_chemmacros_version_subrelease_tl
  }
\tl_const:Nn \c_chemmacros_info_tl
  {comprehensive~ support~ for~ typesetting~ chemistry~ documents}

\ProvidesExplPackage
  {chemmacros}
  {\c_chemmacros_date_tl}
  {\c_chemmacros_version_tl}
  {\c_chemmacros_info_tl \c_space_tl (CN~ &amp;~ SK)}
\DeclareCurrentRelease{}{\c_chemmacros_date_tl}

% --------------------------------------------------------------------------
% variants of kernel functions:
\cs_generate_variant:Nn \tl_if_eq:nnTF {x,xx,V}
\cs_generate_variant:Nn \tl_replace_once:Nnn {NnV}
\cs_generate_variant:Nn \tl_tail:n {e}

\cs_generate_variant:Nn \seq_set_split:Nnn {Nnx}
\cs_generate_variant:Nn \seq_item:Nn {cV,NV}
\cs_generate_variant:Nn \seq_put_right:Nn {Ne}

\cs_generate_variant:Nn \prop_item:Nn {NV}
\cs_generate_variant:Nn \prop_gput:Nnn {cxx,NVf}

\cs_generate_variant:Nn \int_to_arabic:n {V}

\cs_generate_variant:Nn \msg_error:nnnnn {nnnx,nnnxx}
\cs_generate_variant:Nn \msg_error:nnnn {nnnx}
\cs_generate_variant:Nn \msg_error:nnn {nnV}
\cs_generate_variant:Nn \msg_warning:nnn {nnV}
\cs_generate_variant:Nn \msg_warning:nnnn {nnV}
\cs_generate_variant:Nn \msg_show:nnnn {nnnV}

\cs_generate_variant:Nn \vbox_set:Nn {NV}

\cs_generate_variant:Nn \keys_define:nn {x} 
\cs_generate_variant:Nn \keys_set:nn {x,nx}

\cs_generate_variant:Nn \str_if_eq:nnF {xx}

% --------------------------------------------------------------------------
% load-time messages:
\msg_new:nnn {chemmacros} {load-time-option}
  {
    `#1'~ is~ a~ load-time~ option! \\
    You~ cannot~ set~ it~ with~ \token_to_str:N \chemsetup ! \\
    You~ need~ to~ use~ \token_to_str:N \usepackage [#1] {chemmacros} .
  }

\msg_new:nnn {chemmacros} {unknown-option}
  {
    Unknown~ option~ `#1' \\
    I~ dont'~ know~ the~ option~ `#1'.~ Please~ make~ sure~ there~ is~ no~
    typo.~ Check~ the~ manual~ for~ help.
  }

\msg_new:nnn {chemmacros} {module-mechanism}
  {
    The~ module~ mechanism~ has~ changed~ with~ v6! \\
    ==== ======= ========== ==== ======== ===== === \\
    *~ All~ modules~ have~ been~ integrated~ into~ \\
    the~ main~ package~ and~ thus~ are~ preloaded~ \\
    already~ (unless~ you~ have~ loaded~ \\
    `chemmacros'~ with~ the~ `minimal'~ option). \\
    *~ The~ new~ default~ corresponds~ to~ the~ \\
    earlier~ setting~ `modules=all'.
    \tl_if_blank:nF {#1}
      { \\ The~ command~ \token_to_str:N #1 is~ deprecated. }
  }

\cs_new_protected:Npn \__chemmacros_loadtime_error:n #1
   { \msg_error:nnV {chemmacros} {#1} \l_keys_key_str }

\cs_new_protected:Npn \__chemmacros_loadtime_warning:n #1
   { \msg_warning:nnV {chemmacros} {#1} \l_keys_key_str }

\clist_new:N \l_chemmacros_modules_clist
\clist_set:Nn \l_chemmacros_modules_clist
  {
    base, errorcheck, lang, greek, formula, charges, acid-base, symbols,
    particles, phases, nomenclature, tikz, xfrac, translations
  }

\clist_const:Nn \c_chemmacros_all_modules_clist
  {
    base, errorcheck, lang, greek, formula, charges, acid-base, symbols,
    particles, phases, nomenclature, tikz, isotopes, mechanisms, newman,
    orbital, polymers, reactions, redox, xfrac, scheme, spectroscopy,
    thermodynamics, units, reactants, translations
  }

\tl_new:N \g__chemmacros_module_stop_tl

\cs_new_protected:Npn \chemmacros_stop_module:n #1
  { \tl_gput_right:Nn \g__chemmacros_module_stop_tl {{#1}} }

\keys_define:nn {chemmacros/load-time}
  {
    minimal .bool_set:N = \l__chemmacros_minimal_bool ,
    minimal .initial:n  = false ,
    modules .code:n     =
      \clist_if_in:NnF \l_chemmacros_modules_clist {#1}
        { \clist_put_right:Nn \l_chemmacros_modules_clist {#1} } ,
    stop    .code:n     =
      \clist_map_inline:nn {#1} { \chemmacros_stop_module:n {##1} } ,
    unknown .code:n     = \__chemmacros_loadtime_warning:n {unknown-option}
  }

\ProcessKeysPackageOptions {chemmacros/load-time}

\keys_define:nn {chemmacros}
  {
    minimal .code:n = \__chemmacros_loadtime_error:n {load-time-option} ,
    modules .code:n =
      \msg_warning:nn {chemmacros} {module-mechanism}
      \__chemmacros_loadtime_warning:n {load-time-option} ,
    load-time / minimal .meta:nn = {chemmacros} {minimal} ,
    load-time / modules .meta:nn = {chemmacros} {modules}
  }

\NewDocumentCommand \usechemmodule {m}
  { \msg_warning:nnn {chemmacros} {module-mechanism} {\usechemmodule} }

\bool_if:NF \l__chemmacros_minimal_bool
  {
    \clist_set_eq:NN
      \l_chemmacros_modules_clist
      \c_chemmacros_all_modules_clist
  }

% --------------------------------------------------------------------------
% temporary variables:
\tl_new:N    \l__chemmacros_tmpa_tl
\tl_new:N    \l__chemmacros_tmpb_tl
\tl_new:N    \l__chemmacros_tmpc_tl
\tl_new:N    \l__chemmacros_tmpd_tl

\bool_new:N  \l__chemmacros_tmpa_bool
\bool_new:N  \l__chemmacros_tmpb_bool
\bool_new:N  \l__chemmacros_tmpc_bool

\dim_new:N   \l__chemmacros_tmpa_dim
\dim_new:N   \l__chemmacros_tmpb_dim
\dim_new:N   \l__chemmacros_tmpc_dim

\seq_new:N   \l__chemmacros_tmpa_seq
\seq_new:N   \l__chemmacros_tmpb_seq
\seq_new:N   \l__chemmacros_tmpc_seq

\int_new:N   \l__chemmacros_tmpa_int
\int_new:N   \l__chemmacros_tmpb_int
\int_new:N   \l__chemmacros_tmpc_int

\box_new:N   \l__chemmacros_tmpa_box
\box_new:N   \l__chemmacros_tmpb_box
\box_new:N   \l__chemmacros_tmpc_box

\clist_new:N \l__chemmacros_tmpa_clist
\clist_new:N \l__chemmacros_tmpb_clist
\clist_new:N \l__chemmacros_tmpc_clist

\str_new:N   \l__chemmacros_tmpa_str
\str_new:N   \l__chemmacros_tmpb_str
\str_new:N   \l__chemmacros_tmpc_str

% ----------------------------------------------------------------------------
% module mechanism:
\msg_new:nnn {chemmacros} {module-missing}
  {
    You've~ requested~ the~ chemmacros~ module~ `#1'~ but~ it~ appears~ to~
    be~ missing~ on~ your~ system.~ Maybe~ you've~ misspelled~ the~ name?~
    Loading~ the~ module~ will~ abort~ \msg_line_context:
  }

\msg_new:nnn {chemmacros} {loading-module}
  { Loading~ the~ chemmacros~ module~ `#1'~ ... }

\msg_new:nnn {chemmacros} {wrong-module-name}
  { The~ module~ file~ name~ is~ `#2'~ but~ it~ provides~ module~ `#1'. }

\msg_new:nnn {chemmacros} {forbidden-module}
  {
    You've~ requested~ the~ chemmacros~ module~ `modules'~ \msg_line_context: .~
    This~ module~ is~ a~ pseudo~ module~ which~ may~ not~ be~ loaded~ through~
    the~ module~ loading~ mechansim.
  }

\msg_new:nnn {chemmacros} {before-module}
  {
    The~ module~ `#1'~ has~ already~ been~ loaded.~ The~ code~ cannot~ be~
    inserted~ before~ it~ \msg_line_context:
  }

% ----------------------------------------------------------------------------
\prg_new_conditional:Npnn \chemmacros_package_if_loaded:n #1 {p,T,F,TF}
  {
    \cs_if_exist:cTF {ver@#1.sty}
      { \prg_return_true: }
      { \prg_return_false: }
  }

% ----------------------------------------------------------------------------
% deprecation &amp; removal
\msg_new:nnn {chemmacros} {deprecated}
  {
    On~ line~ \msg_line_number: : \\
    The~ #1~ `#2'~ is~ deprecated.~ Use~ #1~ `#3'~ instead .
  }

\msg_new:nnn {chemmacros} {deprecated-function}
  { The~ command~ #1~ is~ deprecated.~ Use~ #2 instead . }

\msg_new:nnn {chemmacros} {removed-function}
  { The~ command~ #1~ has~ been~ removed. }

\msg_new:nnn {chemmacros} {removed}
  {
    On~ line~ \msg_line_number: : \\
    The~ #1~ `#2'~ has~ been~ removed~ from~ chemmacros. \\
    If~ you~ need~ it~ back~ please~ open~ an~ issue~ on~ \\
    https://github.com/cgnieder/chemmacros/issues
    \tl_if_blank:nF {#3} { \\ #3 }
  }

% #1: type
% #2: old
% #3: new
\cs_new_protected:Npn \__chemmacros_deprecation_warning:nnn #1#2#3
  { \msg_warning:nnnnn {chemmacros} {deprecated} {#1} {#2} {#3} }
\cs_generate_variant:Nn \__chemmacros_deprecation_warning:nnn {nne,nV}

% #1: type
% #2: old
% #3: additional text
\cs_new_protected:Npn \chemmacros_removal_warning:nnn #1#2#3
  { \msg_warning:nnnnn {chemmacros} {removed} {#1} {#2} {#3} }
\cs_generate_variant:Nn \chemmacros_removal_warning:nnn {nV}

% #1: type
% #2: old
\cs_new_protected:Npn \chemmacros_removal_warning:nn #1#2
  { \msg_warning:nnnn {chemmacros} {removed} {#1} {#2} }
\cs_generate_variant:Nn \chemmacros_removal_warning:nn {nV}

% #1: new
\cs_new_protected:Npn \chemmacros_deprecate_option:n #1
  { \__chemmacros_deprecation_warning:nVn {option} \l_keys_key_str {#1} }

\cs_new_protected:Npn \chemmacros_deprecate_option:
  { \__chemmacros_deprecation_warning:nV {option} \l_keys_key_str }

% #1: additional text
\cs_new_protected:Npn \chemmacros_remove_option:n #1
  { \chemmacros_removal_warning:nVn {option} \l_keys_key_str {#1} }

\cs_new_protected:Npn \chemmacros_remove_option:
  { \chemmacros_removal_warning:nV {option} \l_keys_key_str }

% #1: old
% #2: new
\cs_new_protected:Npn \chemmacros_deprecate_function:NN #1#2
  {
    \cs_set_protected:Npn #1
      {
        \msg_error:nnnn {chemmacros} {deprecated-function} {#1} {#2}
        #2
      }
  }

% #1: old
\cs_new_protected:Npn \chemmacros_remove_function:N #1
  {
    \cs_set_protected:Npn #1
      { \msg_error:nnn {chemmacros} {removed-function} {#1} }
  }

\NewDocumentCommand \DeclareChemDeprecated {mm}
  { \chemmacros_deprecate_function:NN #1 #2 }

% ----------------------------------------------------------------------------
% this is for external file modules called "styles":
\tl_const:Nn \c__chemmacros_module_extension_tl {code.tex}
\tl_const:Nn \c__chemmacros_module_prefix_tl    {chemmacros.style}

\tl_new:N \g__chemmacros_modules_loaded_tl

\cs_new_protected:Npn \chemmacros_modules_load:n #1
  { \clist_map_inline:nn {#1} { \chemmacros_module_load:n {##1} } }

\cs_new_protected:Npn \chemmacros_module_load:n #1
  {
    \tl_set:Nx \l_tmpa_tl { \tl_trim_spaces:n {#1} }
    \str_if_eq:VnTF \l_tmpa_tl {modules}
      { \msg_error:nn {chemmacros} {forbidden-module} }
      {  \__chemmacros_module_load:V \l_tmpa_tl }
  }

\cs_new_protected:Npn \__chemmacros_module_load:n #1
  {
    \chemmacros_module_if_loaded:nF {#1}
      {
        \chemmacros_module_if_exist:nTF {#1}
          {
            \__chemmacros_module_hook_use:nn {#1} {before}
            \msg_log:nnn {chemmacros} {loading-module} {#1}
            \msg_term:nnn {chemmacros} {loading-module} {#1}
            \@onefilewithoptions
              {\c__chemmacros_module_prefix_tl.#1}[][]
              \c__chemmacros_module_extension_tl
            \__chemmacros_module_hook_use:nn {#1} {after}
          }
          { \msg_error:nnn {chemmacros} {module-missing} {#1} }
      }
  }
\cs_generate_variant:Nn \__chemmacros_module_load:n {V}

\prg_new_conditional:Npnn \chemmacros_module_if_loaded:n #1 {p,T,F,TF}
  {
    \tl_if_in:NnTF \g__chemmacros_modules_loaded_tl {#1}
      { \prg_return_true: }
      { \prg_return_false: }
  }

\prg_new_conditional:Npnn \chemmacros_module_if_exist:n #1 {p,T,F,TF}
  {
    \file_if_exist:nTF
      {\c__chemmacros_module_prefix_tl.#1.\c__chemmacros_module_extension_tl}
      { \prg_return_true: }
      { \prg_return_false: }
  }

% --------------------------------------------------------------------------
% module hooks:
% #1: module
% #2: code
\cs_new_protected:Npn \chemmacros_module_after:nn #1#2
  {
    \chemmacros_module_if_loaded:nTF {#1}
      {#2}
      { \__chemmacros_add_to_module_hook:nnn {#1} {after} {#2} }
  }

% #1: module
% #2: code
\cs_new_protected:Npn \chemmacros_module_before:nn #1#2
  {
    \chemmacros_module_if_loaded:nTF {#1}
      { \msg_error:nnn {chemmacros} {before-module} {#1} }
      { \__chemmacros_add_to_module_hook:nnn {#1} {before} {#2} }
  }

% #1: module
% #2: hook name
% #3: code
\cs_new_protected:Npn \__chemmacros_add_to_module_hook:nnn #1#2#3
  {
    \chemmacros_module_if_loaded:nF {#1}
      {
        \tl_if_exist:cF {g__chemmacros_module_hook_#1_#2_tl}
          { \tl_new:c {g__chemmacros_module_hook_#1_#2_tl} }
        \tl_gput_right:cn {g__chemmacros_module_hook_#1_#2_tl} {#3}
      }
  }

% #1: module
% #2: hook name
\cs_new_protected:Npn \__chemmacros_module_hook_use:nn #1#2
  {
    \tl_if_exist:cT {g__chemmacros_module_hook_#1_#2_tl}
      {
        \tl_use:c {g__chemmacros_module_hook_#1_#2_tl}
        \tl_gclear:c {g__chemmacros_module_hook_#1_#2_tl}
      }
  }
\cs_generate_variant:Nn \__chemmacros_module_hook_use:nn {V}

% --------------------------------------------------------------------------
\cs_new_protected:Npn \__chemmacros_module:nn #1#2
  {
    \str_if_in:NnT \g__chemmacros_module_stop_tl {{#1}} { \file_input_stop: }
    \tl_gput_right:Nn \g__chemmacros_modules_loaded_tl {{#1}}
    \str_if_eq:xxF
      {\c__chemmacros_module_prefix_tl.#1.\c__chemmacros_module_extension_tl}
      {\@currname.\@currext}
      {
        \msg_error:nnnxx {chemmacros} {wrong-module-name}
          {#1}
          {\@currname.\@currext}
      }
    \tl_if_blank:nTF {#2}
      {
        \ProvidesFile
          {\c__chemmacros_module_prefix_tl.#1.\c__chemmacros_module_extension_tl}
      }
      {
        \ProvidesFile
          {\c__chemmacros_module_prefix_tl.#1.\c__chemmacros_module_extension_tl}
          [#2]
      }
  }

% define a chemmacros style:
% standard modules are written in the expl3 programming environment, the
% starred version only uses a 2e programming environment, i.e., with @ as a
% letter
% #1: name
% #2: description
\NewDocumentCommand \ChemStyle {smo}
  {
    \IfNoValueTF {#3}
      { \__chemmacros_module:nn {#2} {#3} }
      { \__chemmacros_module:nn {#2} {} }
    \bool_if:nF {#1} { \ExplSyntaxOn }
  }

% command for loading styles:
\NewDocumentCommand \usechemstyle {m} { \chemmacros_modules_load:n {#1} }

% --------------------------------------------------------------------------
% define internal chemmacros modules:
\tl_new:N \g_chemmacros_module_tl

% #1: name
% #2: description
\cs_new_protected:Npn \ChemModule #1#2
  {
    \str_if_in:NnT \g__chemmacros_module_stop_tl {{#1}}
      { \__chemmacros_gobble_module:w }
    \msg_log:nnn {chemmacros} {loading-module} {#1}
    \msg_term:nnn {chemmacros} {loading-module} {#1}
    \tl_gput_right:Nn \g__chemmacros_modules_loaded_tl {{#1}}
    \tl_gset:Nn \g_chemmacros_module_tl {#1}
    \__chemmacros_module_hook_use:nn {#1} {before}
  }

\cs_new_protected:Npn \ChemModuleEnd
  { \__chemmacros_module_hook_use:Vn \g_chemmacros_module_tl {after} }

\cs_new_protected:Npn \__chemmacros_gobble_module:w #1 \ChemModuleEnd {}

\clist_map_inline:Nn \c_chemmacros_all_modules_clist
  {
    \clist_if_in:NnF \l_chemmacros_modules_clist {#1}
      { \chemmacros_stop_module:n {#1} }
  }

% --------------------------------------------------------------------------
\ChemModule{base}{2022/01/10 basic chemmacros module}

% --------------------------------------------------------------------------
\msg_new:nnn {chemmacros} {patch-failed}
  {
    I~ failed~ to~ patch~ \token_to_str:N #1 .~ Please~ contact~ the~ package~
    author.
  }

% --------------------------------------------------------------------------
% define a macro set:
% \NewChem... \RenewChem... \DeclareChem... \ProvideChem...
% #1: macro names
% #2: arg spec
% #3: internal command call
\cs_new_protected:Npn \chemmacros_new_macroset:nnn #1#2#3
  {
    \exp_args:Nc \NewDocumentCommand
      {
        NewChem
        \str_uppercase:f { \tl_head:n {#1} }
        \tl_tail:n {#1}
      }
      {#2}
      {
        \cs_if_free:NTF ##1
          { #3 }
          { \msg_error:nnn {chemmacros} {new-#1} {##1} }
      }
    \exp_args:Nc \NewDocumentCommand
      {
        RenewChem
        \str_uppercase:f { \tl_head:n {#1} }
        \tl_tail:n {#1}
      }
      {#2}
      {
        \cs_if_free:NTF ##1
          { \msg_error:nnn {chemmacros} {renew-#1} {##1} }
          { #3 }
      }
    \exp_args:Nc \NewDocumentCommand
      {
        DeclareChem
        \str_uppercase:f { \tl_head:n {#1} }
        \tl_tail:n {#1}
      }
      {#2}
      {#3}
    \exp_args:Nc \NewDocumentCommand
      {
        ProvideChem
        \str_uppercase:f { \tl_head:n {#1} }
        \tl_tail:n {#1}
      }
      {#2}
      { \cs_if_free:NT ##1 { #3 } }
    \msg_new:nnn {chemmacros} {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 {chemmacros} {renew-#1}
      {
        You've~ tried~ to~ renew~ the~ #1~ \token_to_str:N ##1 ,~ but~
        it~ doesn't~ exist.
      }
  }

\cs_new_protected:Npn \chemmacros_new_environment_macroset:nnn #1#2#3
  {
    \exp_args:Nc \NewDocumentCommand {NewChem#1} {#2}
      {
        \bool_lazy_and:nnTF
          { \cs_if_free_p:c {##1} }
          { \cs_if_free_p:c {end##1} }
          {#3}
          { \msg_error:nnn {chemmacros} {new-#1} {##1} }
      }
    \exp_args:Nc \NewDocumentCommand {RenewChem#1} {#2}
      {
        \bool_lazy_or:nnTF
          { \cs_if_free_p:c {##1} }
          { \cs_if_free_p:c {end##1} }
          { \msg_error:nnn {chemmacros} {renew-#1} {##1} }
          {#3}
      }
    \exp_args:Nc \NewDocumentCommand {DeclareChem#1} {#2} {#3}
    \exp_args:Nc \NewDocumentCommand {ProvideChem#1} {#2}
      {
        \bool_lazy_and:nT
          { \cs_if_free_p:c {##1} }
          { \cs_if_free_p:c {end##1} }
          {#3}
      }
    \msg_new:nnn {chemmacros} {new-#1}
      {
        You've~ tried~ to~ define~ a~ #1~ with~ \token_to_str:N
        \NewChem #1 ,~ but~ the~ command~ sequence~ \exp_not:c {##1}
        \c_space_tl already~ exists.~ Please~ choose~ another~ name.
      }
    \msg_new:nnn {chemmacros} {renew-#1}
      { You've~ tried~ to~ renew~ the~ #1~ ##1,~ but~ it~ doesn't~ exist. }
  }

\NewDocumentCommand \NewChemMacroset {smmm}
  {
    \IfBooleanTF {#1}
      { \chemmacros_new_environment_macroset:nnn {#2} {#3} {#4} }
      { \chemmacros_new_macroset:nnn {#2} {#3} {#4} }
  }
  
% --------------------------------------------------------------------------
\cs_new_protected:Npn \chemmacros_define_keys:nn #1#2
  { \keys_define:nn {chemmacros/#1} {#2} }
\cs_generate_variant:Nn \chemmacros_define_keys:nn {x}

\cs_new_protected:Npn \chemmacros_set_keys:nn #1#2
  { \keys_set:nn {chemmacros/#1} {#2} }
\cs_generate_variant:Nn \chemmacros_set_keys:nn {e,ne}

\cs_new_protected:Npn \chemmacros_set_keys_groups:nnn #1#2#3
  { \keys_set_groups:nnn {chemmacros/#1} {#2} {#3} }

\cs_new_protected:Npn \chemmacros_set_keys_filter:nnn #1#2#3
  { \keys_set_filter:nnn {chemmacros/#1} {#2} {#3} }

\cs_new_protected:Npn \chemmacros_define_global_keys:n #1
  { \keys_define:nn {chemmacros} {#1} }

\cs_new_protected:Npn \chemmacros_set_global_keys:n #1
  { \keys_set:nn {chemmacros} {#1} }

% --------------------------------------------------------------------------
% basic tools:
\cs_new:Npn \chemmacros_remove_backslash:N #1
  { \exp_after:wN \use_none:n \token_to_str:N #1 }

\cs_new_eq:NN \chemmacros_ignore_spaces: \tex_ignorespaces:D

\cs_new_protected:Npn \chemmacros_nobreak:     { \tex_penalty:D 10000 \scan_stop: }
\cs_new_protected:Npn \chemmacros_allow_break: { \tex_penalty:D \c_zero_int }
\cs_new_protected:Npn \chemmacros_skip_nobreak:N #1
  {
    \chemmacros_nobreak:
    \skip_horizontal:N #1
    \chemmacros_nobreak:
  }

% this is used at least in the `isotope' module
\prg_new_conditional:Npnn \chemmacros_if_is_int:n #1 {p,T,F,TF}
  {
    \if_charcode:w ! \if_int_compare:w 9 &lt; 1#1 ! \else: _ \fi:
      \prg_return_true:
    \else:
      \prg_return_false:
    \fi:
  }

\prg_new_conditional:Npnn \chemmacros_if_loaded:nn #1#2 {p,T,F,TF}
  {
    \use:c {chemmacros_if_#1_loaded:nTF} {#2}
      { \prg_return_true: }
      { \prg_return_false: }
  }
  
\prg_new_conditional:Npnn \chemmacros_if_package_loaded:n #1 {p,T,F,TF}
  {
    \cs_if_exist:cTF {ver@#1.sty}
      { \prg_return_true: }
      { \prg_return_false: }
  }

\prg_new_conditional:Npnn \chemmacros_if_class_loaded:n #1 {p,T,F,TF}
  {
    \cs_if_exist:cTF {ver@#1.cls}
      { \prg_return_true: }
      { \prg_return_false: }
  }

% this is still true \AtBeginDocument:
\prg_new_conditional:Npnn \chemmacros_if_preamble: {p,T,F,TF}
  {
    \cs_if_eq:NNTF \@onlypreamble \@notprerr
      { \prg_return_false: }
      { \prg_return_true: }
  }

% this is still false \AtBeginDocument:
\prg_new_conditional:Npnn \chemmacros_if_document: {p,T,F,TF}
  {
    \bool_if:NTF \l__chemmacros_in_document_bool
      { \prg_return_true: }
      { \prg_return_false: }
  }

% --------------------------------------------------------------------------
\cs_new_protected:Npn \chemmacros_cs_if_free_new:Npn #1
  {
    \cs_if_exist:NF #1
      { \cs_new:Npn #1 }
  }
\cs_generate_variant:Nn \chemmacros_cs_if_free_new:Npn {c}

\cs_new_protected:Npn \chemmacros_cs_if_free_new_protected:Npn #1
  {
    \cs_if_exist:NF #1
      { \cs_new_protected:Npn #1 }
  }
\cs_generate_variant:Nn \chemmacros_cs_if_free_new_protected:Npn {c}

% --------------------------------------------------------------------------
\cs_new_protected:Npn \chemmacros_patch_cmd:Nnn #1#2#3
  {
    \patchcmd #1 {#2} {#3}
      {}
      { \msg_warning:nnn {chemmacros} {patch-failed} {#1} }
  }

% --------------------------------------------------------------------------
% #1: counter
% #2: singular
% #3: plural
% #4: Singular
% #5: Plural
\cs_new_protected:Npn \chemmacros_add_cleveref_support:nnnnn #1#2#3#4#5
  {
    \hook_gput_code:nnn {package/cleveref/after} {chemmacros}
      {
        \cs_if_exist:cF {cref@#1@name}
          {
            \legacy_if:nTF {@cref@capitalise}
              { \crefname {#1} {#4} {#5} }
              { \crefname {#1} {#2} {#3} }
            \Crefname {#1} {#4} {#5}
          }
      }
  }
\cs_generate_variant:Nn \chemmacros_add_cleveref_support:nnnnn {nnnx,nnnxx,nnnnx}
  
% #1: counter
% #2: singular
% #3: Singular (optional)
% #4: plural
% #5: Plural (optional)
\NewDocumentCommand \ChemCleverefSupport {mmomo}
  {
    \IfNoValueTF {#3}
      {
        \IfNoValueTF {#5}
          {
            \chemmacros_add_cleveref_support:nnnnn
              {#1}
              {#2}
              {#4}
              { \text_titlecase:n {#2} }
              { \text_titlecase:n {#4} }
          }
          {
            \chemmacros_add_cleveref_support:nnnnn
              {#1}
              {#2}
              {#4}
              { \text_titlecase:n {#2} }
              {#5}
          }
      }
      {
        \IfNoValueTF {#5}
          {
            \chemmacros_add_cleveref_support:nnnnn
              {#1}
              {#2}
              {#4}
              {#3}
              { \text_titlecase:n {#4} }
          }
          { \chemmacros_add_cleveref_support:nnnnn {#1} {#2} {#4} {#3} {#5} }
      }
  }
\@onlypreamble\ChemCleverefSupport

% #1: id
% #2: mid sentence
% #3: begin sentence
\cs_new_protected:Npn \chemmacros_add_fancyref_support:nnn #1#2#3
  {
    \hook_gput_code:nnn {package/fancyref/after} {chemmacros}
      {
        \chemmacros_cs_if_free_new:cpn {fancyref#1labelprefix} {#1}
        \chemmacros_cs_if_free_new:cpn {fref#1name} {#2}
        \chemmacros_cs_if_free_new:cpn {Fref#1name} {#3}
        \exp_args:Nnx \frefformat {vario} { \exp_not:c {fancyref#1labelprefix} }
          { \use:c {fref#1name} \fancyrefdefaultspacing ##1##3 }
        \exp_args:Nnx \Frefformat {vario} { \exp_not:c {fancyref#1labelprefix} }
          { \use:c {Fref#1name} \fancyrefdefaultspacing ##1##3 }
        \exp_args:Nnx \frefformat {plain} { \exp_not:c {fancyref#1labelprefix} }
          { \use:c {fref#1name} \fancyrefdefaultspacing ##1 }
        \exp_args:Nnx \Frefformat {plain} { \exp_not:c {fancyref#1labelprefix} }
          { \use:c {Fref#1name} \fancyrefdefaultspacing ##1 }
      }
  }
\cs_generate_variant:Nn \chemmacros_add_fancyref_support:nnn {nnx}

% #1: id
% #2: mid sentence
% #3: begin sentence (optional)
\NewDocumentCommand \ChemFancyrefSupport {mmo}
  {
    \IfNoValueTF {#3}
      { \chemmacros_add_fancyref_support:nnn {#1} {#2} { \text_titlecase:n {#3} } }
      { \chemmacros_add_fancyref_support:nnn {#1} {#2} {#3} }
  }
\@onlypreamble\ChemFancyrefSupport

% --------------------------------------------------------------------------
% some checks at begin document:
\bool_new:N \l__chemmacros_in_document_bool
\bool_new:N \l__chemmacros_chemstyle_bool

\hook_gput_code:nnn {begindocument/before} {chemmacros}
  {
    \bool_set_true:N \l__chemmacros_in_document_bool
    \chemmacros_if_package_loaded:nT {chemstyle}
      { \bool_set_true:N \l__chemmacros_chemstyle_bool }
  }

% --------------------------------------------------------------------------
% detection and handling of bold face:
\RequirePackage{bm}

\prg_new_protected_conditional:Npnn \chemmacros_if_bold: {T,F,TF}
  {
    \seq_if_in:NVTF \l__chemmacros_if_bf_seq \f@series
      { \prg_return_true: }
      { \prg_return_false: }
  }

\seq_new:N  \l__chemmacros_if_bf_seq

\seq_set_split:Nnn \l__chemmacros_if_bf_seq {,}
  {
    b , bc , bm , bx , bux ,
    eb , ebc , ebx , mb ,
    sb , sbc , sbx ,
    ub , ubc , ubx
  }

\cs_new_protected:Npn \chemmacros_bold:n #1
  {
    \chemmacros_if_bold:TF
      {
        \mode_if_math:TF
          { \bm {#1} }
          { \textbf {#1} }
      }
      {#1}
  }

% --------------------------------------------------------------------------
\RequirePackage{amstext}

\cs_new_protected:Npn \chemmacros_text:n #1
  { \mode_if_math:TF { \text {#1} } {#1} }
\cs_generate_variant:Nn \chemmacros_text:n {V}

\cs_new_protected:Npn \chemmacros_math:n #1
  { \chemmacros_text:n { \c_math_toggle_token #1 \c_math_toggle_token } }
\cs_generate_variant:Nn \chemmacros_math:n {V}

% --------------------------------------------------------------------------
% a setup command:
\NewDocumentCommand \chemsetup {om}
  {
    \IfNoValueTF {#1}
      { \keys_set:nn {chemmacros}    {#2} }
      { \keys_set:nn {chemmacros/#1} {#2} }
  }

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

% load package #1 and add its options to chemmacros
%   this requires that package #1 defines its options with l3keys using its
%   name as module
\cs_new_protected:Npn \chemmacros_integrate_package:nnn #1#2#3
  {
    \tl_if_blank:nTF {#3}
      {
        \tl_if_blank:nTF {#1}
          { \RequirePackage {#2} }
          { \RequirePackage [#1] {#2} }
      }
      {
        \tl_if_blank:nTF {#1}
          { \RequirePackage {#2} [#3] }
          { \RequirePackage [#1] {#2} [#3] }
      }
    \chemmacros_define_global_keys:n
      {
        #2 .choice: ,
        #2 / unknown .code:n =
          \keys_set:no {#2} { \l_keys_key_tl = ##1 }
      }
  }

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

\bool_new:N \l__chemmacros_hyperref_bool

\hook_gput_code:nnn {begindocument/end} {chemmacros}
  {
    \chemmacros_if_package_loaded:nT {hyperref}
      { \bool_set_true:N \l__chemmacros_hyperref_bool }
  }

\ChemModuleEnd
\ChemModule{errorcheck}{2022/01/23 error checking for unloaded modules}

\msg_new:nnn {chemmacros} {undefined}
  {
    The~ #1~ `#2'~ is~ undefined.~ You~ need~ to~ load~ the~
    `#3'~ module.
  }

\cs_new_protected:Npn \chemmacros_requires_module:nNn #1#2#3
  {
    \chemmacros_module_if_loaded:nF {#3}
      {
        \cs_if_free:NT #2
          {
            \str_case:nn {#1}
              {
                {command} {
                  \cs_set:Npn #2
                    {
                      \msg_error:nnnxn {chemmacros} {undefined}
                        {#1}
                        { \token_to_str:N #2 }
                        {#3}
                    }
                  \chemmacros_module_before:nn {#3} { \cs_undefine:N #2 }
                }
                {environment} {
                  \cs_set:Npn #2
                    {
                      \msg_error:nnnxn {chemmacros} {undefined}
                        {#1}
                        { \tl_tail:e { \token_to_str:N #2 } }
                        {#3}
                    }
                  \chemmacros_module_before:nn {#3} { \cs_undefine:N #2 }
                }
              }
          }
      }
  }
\cs_generate_variant:Nn \chemmacros_requires_module:nNn {nc}

\cs_new_protected:Npn \chemmacros_command_requires_module:Nn #1#2
  { \chemmacros_requires_module:nNn {command} #1 {#2} }

\cs_new_protected:Npn \chemmacros_environment_requires_module:nn #1#2
  { \chemmacros_requires_module:ncn {environment} {#1} {#2} }

% --------------------------------------------------------------------------
% add checking for the most common user commands and environments:
% isotopes module
\chemmacros_command_requires_module:Nn \isotope {isotopes}

% mechanisms module
\chemmacros_command_requires_module:Nn \mech {mechanisms}

% newman module
\chemmacros_command_requires_module:Nn \newman {newman}

% orbital module
\chemmacros_command_requires_module:Nn \orbital {orbital}

% polymers module
\chemmacros_command_requires_module:Nn \makepolymerdelims {polymers}

% reactions module
\chemmacros_environment_requires_module:nn {reaction}       {reactions}
\chemmacros_environment_requires_module:nn {reaction*}      {reactions}
\chemmacros_environment_requires_module:nn {reactions}      {reactions}
\chemmacros_environment_requires_module:nn {reactions*}     {reactions}
\chemmacros_command_requires_module:Nn     \listofreactions {reactions}
\chemmacros_command_requires_module:Nn     \AddRxnDesc      {reactions}

% reactants module
\chemmacros_command_requires_module:Nn \DeclareChemReactant  {reactants}
\chemmacros_command_requires_module:Nn \reactant             {reactants}
\chemmacros_command_requires_module:Nn \reactants            {reactants}
\chemmacros_command_requires_module:Nn \reactantl            {reactants}
\chemmacros_command_requires_module:Nn \Reactant             {reactants}
\chemmacros_command_requires_module:Nn \solvent              {reactants}
\chemmacros_command_requires_module:Nn \solvents             {reactants}
\chemmacros_command_requires_module:Nn \solventl             {reactants}
\chemmacros_command_requires_module:Nn \Solvent              {reactants}
\chemmacros_command_requires_module:Nn \reactantplain        {reactants}
\chemmacros_command_requires_module:Nn \Reactantplain        {reactants}
\chemmacros_command_requires_module:Nn \submainreactantplain {reactants}
\chemmacros_command_requires_module:Nn \Submainreactantplain {reactants}
\chemmacros_command_requires_module:Nn \solventplain         {reactants}
\chemmacros_command_requires_module:Nn \Solventplain         {reactants}
\chemmacros_command_requires_module:Nn \printreactants       {reactants}

% redox module
\chemmacros_command_requires_module:Nn \ox    {redox}
\chemmacros_command_requires_module:Nn \OX    {redox}
\chemmacros_command_requires_module:Nn \redox {redox}

% scheme module
\chemmacros_environment_requires_module:nn {scheme}        {scheme}
\chemmacros_command_requires_module:Nn     \listschemename {scheme}
\chemmacros_command_requires_module:Nn     \schemename     {scheme}
\chemmacros_command_requires_module:Nn     \listofschemes  {scheme}

\hook_gput_code:nnn {package/chemscheme/before} {chemmacros}
  {
    \cs_undefine:N \scheme
    \cs_undefine:N \endscheme
    \cs_undefine:N \listschemename
    \cs_undefine:N \schemename
    \cs_undefine:N \listofschemes
  }

% spectroscopy module
\chemmacros_command_requires_module:Nn     \NMR           {spectroscopy}
\chemmacros_environment_requires_module:nn {experimental} {spectroscopy}

% thermodynamics module
\chemmacros_command_requires_module:Nn \state    {thermodynamics}
\chemmacros_command_requires_module:Nn \enthalpy {thermodynamics}
\chemmacros_command_requires_module:Nn \entropy  {thermodynamics}
\chemmacros_command_requires_module:Nn \gibbs    {thermodynamics}

% xfrac module
\chemmacros_command_requires_module:Nn \chemfrac {xfrac}

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

\ChemModuleEnd
\ChemModule{lang}{2022/03/05 language settings for chemmacros}

\RequirePackage{translations}

\hook_gset_rule:nnnn {begindocument/before} {translations} {before} {chemmacros}

\msg_new:nnn {chemmacros} {language-not-defined}
  {
    You~ chose~ the~ language~ `#1'~ which~ is~ not~ defined~ by~ chemmacros.~
    `english'~ is~ used~ instead.~ If~ you~ just~ mistyped~ try~ again!~
    Otherwise~ contact~ the~ author~ and~ he'll~ probably~ add~ your~ language.
  }

\msg_new:nnn {chemmacros} {missing-translation}
  {
    The~ tranlation~ for~ key~ `#1'~ and~ language~ `#2'~ is~ missing~
    \mgs_context_line:
  }

\msg_new:nnn {chemmacros} {missing-translation-alt}
  {
    The~ tranlation~ for~ key~ `#2'~ and~ language~ `#1'~ is~ missing~
    \mgs_context_line:
  }

% --------------------------------------------------------------------------
% language settings:
\bool_new:N      \l__chemmacros_language_auto_bool
\bool_set_true:N \l__chemmacros_language_auto_bool
% this token list will hold the chosen language for chemmacros; since the
% language is either chosen automatically or by option it is only available at
% begin document
\tl_new:N  \l_chemmacros_language_tl
\tl_set:Nn \l_chemmacros_language_tl {english}
\tl_new:N  \l__chemmacros_current_language_tl

\tl_const:Nn \c__chemmacros_keyword_prefix_tl {chem-keyword-}

\prop_new:N \g_chemmacros_translations_prop

% translate the key #1
\cs_new:Npn \chemmacros_translate:n #1
  {
    \bool_if:NTF \l__chemmacros_language_auto_bool
      { \GetTranslation { \c__chemmacros_keyword_prefix_tl #1 } }
      {
        \GetTranslationFor
          {\l_chemmacros_language_tl}
          { \c__chemmacros_keyword_prefix_tl #1 }
      }
  }

\DeclareExpandableDocumentCommand \ChemTranslate {m}
  { \chemmacros_translate:n {#1} }

\chemmacros_define_global_keys:n
  {
    language .value_required:n = true ,
    language .code:n =
      \tl_if_eq:nnTF {#1} {auto}
        { \bool_set_true:N \l__chemmacros_language_auto_bool }
        {
          \bool_set_false:N \l__chemmacros_language_auto_bool
          \tl_set:Nn \l__chemmacros_current_language_tl {#1}
        } ,
    language .initial:n = auto
  }

\hook_gput_code:nnn {begindocument} {package/chemmacros}
  {
    \bool_if:NTF \l__chemmacros_language_auto_bool
      {
        \tl_set:Nx \l_chemmacros_language_tl
          { \@trnslt@language{\@trnslt@current@language} }
      }
      {
        \tl_set_eq:NN
          \l_chemmacros_language_tl
          \l__chemmacros_current_language_tl
      }
  }

% --------------------------------------------------------------------------
% #1: key
% #2: lang
% #3: translation
\cs_new_protected:Npn \chemmacros_declare_translation:nnn #1#2#3
  {
    \declaretranslation
      {#2}
      { \c__chemmacros_keyword_prefix_tl #1 }
      {#3}
    \prop_gput:Nnn \g_chemmacros_translations_prop {#1(#2)} {#3}
  }
\cs_generate_variant:Nn \chemmacros_declare_translation:nnn {V}

% #1: key
% #2: csv list: { &lt;lang1&gt; = &lt;translation1&gt; , &lt;lang2&gt; = &lt;translation2&gt; }
\cs_new_protected:Npn \chemmacros_declare_translations:nn #1#2
  {
    \keyval_parse:nnn
      { \msg_warning:nnnn {chemmacros} {missing-translation} {#1} }
      { \chemmacros_declare_translation:nnn {#1} }
      {#2}
  }

% #1: lang
% #2: key
% #3: translation
\cs_new_protected:Npn \chemmacros_add_translation:nnn #1#2#3
  { \chemmacros_declare_translation:nnn {#2} {#1} {#3} }

% #1: language
% #2: csv list: { &lt;key1&gt; = &lt;translation1&gt; , &lt;key2&gt; = &lt;translation2&gt; }
\cs_new_protected:Npn \chemmacros_add_translations:nn #1#2
  {
    \keyval_parse:nnn
      { \msg_warning:nnnn {chemmacros} {missing-translation-alt} {#1} }
      { \chemmacros_add_translation:nnn {#1} }
      {#2}
  }

% #1: key
% #2: lang
% #3: translation
\NewDocumentCommand \DeclareChemTranslations {mm}
  { \chemmacros_declare_translations:nn {#1} {#2} }
\@onlypreamble \DeclareChemTranslations

% #1: key
% #2: csv list: { &lt;lang1&gt; = &lt;translation1&gt; , &lt;lang2&gt; = &lt;translation2&gt; }
\NewDocumentCommand \DeclareChemTranslation {mmm}
  { \chemmacros_declare_translation:nnn {#1} {#2} {#3} }
\@onlypreamble \DeclareChemTranslation

% #1: lang
% #2: csv list: { &lt;key1&gt; = &lt;translation1&gt; , &lt;key2&gt; = &lt;translation2&gt; }
\NewDocumentCommand \AddChemTranslations {mm}
  { \chemmacros_add_translations:nn {#1} {#2} }
\@onlypreamble \AddChemTranslations

% #1: lang
% #2: key
% #3: translation
\NewDocumentCommand \AddChemTranslation {mmm}
  { \chemmacros_add_translation:nnn {#1} {#2} {#3} }
\@onlypreamble \AddChemTranslation

% --------------------------------------------------------------------------
\cs_new:Npn \__chemmacros_parse_translate_list_entry:nnn #1#2#3 {}

\cs_new_protected:Npn \__chemmacros_parse_translate_list_entry:www #1(#2)\q_mark#3\q_stop
  { \__chemmacros_parse_translate_list_entry:nnn {#1} {#2} {#3} }

\cs_new_protected:Npn \chemmacros_for_all_translations_do:n #1
  {
    \cs_set:Npn \__chemmacros_parse_translate_list_entry:nnn ##1##2##3 {#1}
    \prop_map_inline:Nn \g_chemmacros_translations_prop
      { \__chemmacros_parse_translate_list_entry:www ##1 \q_mark ##2 \q_stop }
  }

\NewDocumentCommand \ForAllChemTranslationsDo {+m}
  { \chemmacros_for_all_translations_do:n {#1} }

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{greek}{2020/11/29 upright greek symbols}

\DeclareHookRule {begindocument/end} {chemmacros} {after} {chemgreek}
\RequirePackage{chemgreek}

\msg_new:nnn {chemmacros} {no-greek}
  {
    You~ haven't~ loaded~ any~ package~ for~ upright~ Greek~ letters~ or~ no~
    unique~ choice~ was~ possible.~ Either~ load~ one~ of~ packages~
    specified~ in~ the~ manual~ or~ select~ a~ chemgreek~ mapping~ manually.
  }

\msg_new:nnn {chemmacros} {greek-undefined}
  {
    The~ chemgreek~ mapping~ `#1'~ you~ chose~ \msg_line_context: \c_space_tl
    is~ not~ defined.~ Please~ choose~ another~ one.
  }

% chemgreek selects a mapping if an unambiguous choice is possible, otherwise
% selects `default'. Warn the user in this case:

\hook_gput_code:nnn {begindocument/end} {chemmacros}
  {
    \bool_lazy_or:nnT
      { \chemgreek_if_mapping_active_p:n {default} }
      { \chemgreek_if_mapping_active_p:n {var-default} }
      { \msg_warning:nn {chemmacros} {no-greek} }
  }

% an option for manual selection:
\chemmacros_define_global_keys:n
  { greek .code:n = \chemmacros_choose_chemgreek_mapping:n {#1} }

\cs_new_protected:Npn \chemmacros_choose_chemgreek_mapping:n #1
  {
    \chemgreek_if_mapping_exists:nTF {#1}
      {
        \chemgreek_load_mapping_package:n {#1}
        \chemgreek_activate_mapping:n {#1}
      }
      { \msg_warning:nnn {chemmacros} {greek-undefined} {#1} }
  }

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{formula}{2022/01/29 integration of chemical formulas}

\RequirePackage{amstext}

\msg_new:nnn {chemmacros} {unknown-formula-method}
  {
    You~ chose~ the~ formula~ method~ `#1'~ which~ is~ not~ available.~
    I'm~ falling~ back~ to~ `chemformula'~ now.
  }

\msg_new:nnn {chemmacros} {default-formula-method}
  {
    You~ haven't~ chosen~ a~ formula~ method~ so~ I'm~ assuming~ the~ default~
    method~ `chemformula'.
  }

\msg_new:nnn {chemmacros} {formula-method}
  { Using~ the~ formula~ method~ `#1'. }

\msg_new:nnn {chemmacros} {formula-conflict}
  {
    You~ have~ loaded~ both~ `chemformula'~ and~ `mhchem'~ as~ formula~
    package~ but~ haven't~ chosen~ which~ formula~ method~ to~ use! \\
    I~ will~ use~ `chemformula'. \\
    You~ should~ decide~ for~ only~ one~ of~ the~ packages~ for~ having~ a~
    consistent~ layout.
  }

% --------------------------------------------------------------------------
% generic functions for usage in other packages; those are to be set in each
% method setup:  
\cs_new_protected:Npn \chemmacros_reaction:n #1    {#1}
\cs_new_protected:Npn \chemmacros_formula:n #1 {#1}
\cs_generate_variant:Nn \chemmacros_formula:n { x,V,e }

\chemmacros_deprecate_function:NN \chemmacros_chemformula:n \chemmacros_formula:n

\cs_new_protected:Npn \chemmacros@formula #1  { \chemmacros_formula:n {#1} }
\cs_new_protected:Npn \chemmacros@reaction #1 { \chemmacros_reaction:n {#1} }

% --------------------------------------------------------------------------
% setup, check and define each method:
\bool_new:N \l__chemmacros_formula_method_set_bool

\tl_new:N \g_chemmacros_formula_method_tl
\tl_gset:Nn \g_chemmacros_formula_method_tl {chemformula}

\prop_new:N \l__chemmacros_formula_methods_prop
    
% #1: package/method name
% #2: preparations
\cs_new_protected:Npn \chemmacros_add_formula_method:nn #1#2
  { \prop_put:Nnn \l__chemmacros_formula_methods_prop {#1} {#2} }

\cs_new_protected:Npn \chemmacros_setup_formula_method:n #1
  {
    \prop_item:Nn \l__chemmacros_formula_methods_prop {#1}
    \tl_gset:Nn \g_chemmacros_formula_method_tl {#1}
  }

\prg_new_conditional:Npnn \chemmacros_if_formula_method:n #1 {p,T,F,TF}
  {
    \prop_if_in:NnTF \l__chemmacros_formula_methods_prop {#1}
      { \prg_return_true: }
      { \prg_return_false: }
  }

\cs_new_protected:Npn \chemmacros_check_formula_method:
  {
    \bool_if:NF \l__chemmacros_formula_method_set_bool
      {
        \bool_set_false:N \l__chemmacros_tmpa_bool
        \clist_map_inline:nn {chemformula,mhchem}
          {
            \chemmacros_if_package_loaded:nT {##1}
              {
                \bool_if:NTF \l__chemmacros_tmpa_bool
                  {
                    \msg_warning:nn {chemmacros} {formula-conflict}
                    \chemmacros_set_formula_method:n {chemformula}
                  }
                  { \chemmacros_set_formula_method:n {##1} }
                \bool_set_true:N \l__chemmacros_tmpa_bool
              }
            }
        \bool_if:NF \l__chemmacros_tmpa_bool
          {
            \msg_info:nn {chemmacros} {default-formula-method}
            \chemmacros_set_formula_method:n {chemformula}
          }
      }
  }

\cs_new_protected:Npn \chemmacros_set_formula_method:n #1
  {
    \chemmacros_if_formula_method:nTF {#1}
      { \chemmacros_setup_formula_method:n {#1} }
      {
        \msg_warning:nnn {chemmacros} {unknown-formula-method} {#1}
        \chemmacros_setup_formula_method:n {chemformula}
      }
    \bool_set_true:N \l__chemmacros_formula_method_set_bool
  }
\cs_generate_variant:Nn \chemmacros_set_formula_method:n {V}

% --------------------------------------------------------------------------
% add formula methods:
\chemmacros_add_formula_method:nn {chemformula}
  {
    \chemmacros_integrate_package:nnn {} {chemformula} {2022/01/23}
    \cs_set_protected:Npn \chemmacros_formula:n #1
      { \chemformula_chcpd:nn {} {#1} }
    \cs_set_protected:Npn \chemmacros_reaction:n #1
      { \chemformula_ch:nn {} {#1} }
  }
  
\chemmacros_add_formula_method:nn {mhchem}
  {
    \chemmacros_integrate_package:nnn {version=4} {mhchem} {}
    \cs_set_protected:Npn \chemmacros_formula:n #1 { \ce {#1} }
    \cs_set_protected:Npn \chemmacros_reaction:n #1    { \ce {#1} }
    \chemmacros_module_after:nn {charges}
      {
        \cs_set_protected:Npn \chemmacros_elpair:n #1 { \ce{#1} : }
        \cs_set_protected:Npn \chemmacros_plus:  { + }
        \cs_set_protected:Npn \chemmacros_minus: { - }
        \cs_set_protected:Npn \chemmacros_formal_plus:  { \ensuremath{\oplus} }
        \cs_set_protected:Npn \chemmacros_formal_minus: { \ensuremath{\ominus} }
        \cs_set_protected:Npn \fplus  { \ensuremath{\oplus} }
        \cs_set_protected:Npn \fminus { \ensuremath{\ominus} }
      }
  }

\chemmacros_add_formula_method:nn {chemist}
  {
    \RequirePackage {chemist}
    \cs_set_protected:Npn \chemmacros_formula:n #1
      { \chemmacros_text:n { \ChemForm {#1} } }
    \cs_set_protected:Npn \chemmacros_reaction:n #1
      { \chemmacros_text:n { \ChemForm {#1} } }
    \chemmacros_module_after:nn {charges}
      {
        \cs_set_protected:Npn \chemmacros_elpair:n #1
          { \chemmacros_text:n { \ChemForm {#1} : } }
        \cs_set_protected:Npn \chemmacros_plus:  { + }
        \cs_set_protected:Npn \chemmacros_minus: { - }
        \cs_set_protected:Npn \chemmacros_formal_plus:  { \ensuremath{\oplus} }
        \cs_set_protected:Npn \chemmacros_formal_minus: { \ensuremath{\ominus} }
        \cs_set_protected:Npn \fplus  { \ensuremath{\oplus} }
        \cs_set_protected:Npn \fminus { \ensuremath{\ominus} }
      }
  }

\chemmacros_add_formula_method:nn {chemfig}
  {
    \RequirePackage {chemfig}
    \cs_set_protected:Npn \chemmacros_formula:n #1 { \printatom {#1} }
    \cs_set_protected:Npn \chemmacros_reaction:n #1
      { \schemestart #1 \schemestop }
    \chemmacros_module_after:nn {charges}
      {
        \cs_set_protected:Npn \chemmacros_elpair:n #1
          { \Charge { 0=\: } {#1} }
        \cs_set_protected:Npn \chemmacros_plus:  { + }
        \cs_set_protected:Npn \chemmacros_minus: { - }
        \cs_set_protected:Npn \chemmacros_formal_plus:  { \ensuremath{\oplus} }
        \cs_set_protected:Npn \chemmacros_formal_minus: { \ensuremath{\ominus} }
        \cs_set_protected:Npn \fplus  { \ensuremath{\oplus} }
        \cs_set_protected:Npn \fminus { \ensuremath{\ominus} }
      }
  }

% --------------------------------------------------------------------------
\chemmacros_define_global_keys:n
  { formula .code:n = \chemmacros_set_formula_method:n {#1} }

\hook_gput_code:nnn {begindocument/before} {chemmacros}
  { \chemmacros_check_formula_method: }

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{charges}{2022/01/29 charges}

% --------------------------------------------------------------------------
% circled charge signs: they are defined in the `chemformula' package:
% use directly:
\cs_new_protected:Npn \fplus  { { \chemformula_fplus:  } }
\cs_new_protected:Npn \fminus { { \chemformula_fminus: } }

% change output depending on circled-option
\bool_new:N      \l__chemmacros_circled_bool
\bool_set_true:N \l__chemmacros_circled_bool
\bool_new:N      \l__chemmacros_circled_formal_bool
\bool_set_true:N \l__chemmacros_circled_formal_bool
\bool_new:N      \l__chemmacros_circled_chem_bool
\bool_set_true:N \l__chemmacros_circled_chem_bool


\chemmacros_define_keys:nn {charges}
  {
    circletype         .choice: ,
    circletype / math  .code:n  =
      {
        \bool_set_false:N \l__chemmacros_circled_chem_bool
        \chemmacros_if_package_loaded:nT {chemformula}
          { \bool_set_false:N \l_chemformula_formal_chem_bool }
      } ,
    circletype / chem  .code:n  =
      {
        \bool_set_true:N \l__chemmacros_circled_chem_bool
        \chemmacros_if_package_loaded:nT {chemformula}
          { \bool_set_true:N \l_chemformula_formal_chem_bool }
      } ,
    circletype         .value_required:n = true ,
    circled            .choice: ,
    circled / none     .code:n =
      {
        \bool_set_false:N \l__chemmacros_circled_bool
        \bool_set_false:N \l__chemmacros_circled_formal_bool
        \chemmacros_if_package_loaded:nT {chemformula}
          { \bool_set_false:N \l_chemformula_formal_charges_bool }
      } ,
    circled / formal   .code:n =
      {
        \bool_set_true:N \l__chemmacros_circled_bool
        \bool_set_true:N \l__chemmacros_circled_formal_bool
        \chemmacros_if_package_loaded:nT {chemformula}
          { \bool_set_false:N \l_chemformula_formal_charges_bool }
      } ,
    circled / all      .code:n =
      {
        \bool_set_true:N \l__chemmacros_circled_bool
        \bool_set_false:N \l__chemmacros_circled_formal_bool
        \chemmacros_if_package_loaded:nT {chemformula}
          { \bool_set_true:N \l_chemformula_formal_charges_bool }
      } ,
    circled            .default:n  = all
  }

\cs_new_protected:Npn \chemmacros_plus:  { \chemformula_plus: }
\cs_new_protected:Npn \chemmacros_minus: { \chemformula_minus: }

\cs_new_protected:Npn \chemmacros_formal_plus: { \chemformula_formal_plus: }
\cs_new_protected:Npn \chemmacros_formal_minus: { \chemformula_formal_minus: }

\cs_new_protected:Npn \chemmacros_charge:n #1
  { \chemmacros_formula:n { {}^{#1} } }

\cs_new_protected:Npn \chemmacros_new_charge_command:Nn #1#2
  {
    \DeclareDocumentCommand #1 {o}
      {
        \IfNoValueTF {##1}
          { \chemmacros_charge:n {#2} }
          { \chemmacros_charge:n {##1#2} }
      }
  }

\tl_new:N  \l__chemmacros_partial_charge_format_tl
\tl_set:Nn \l__chemmacros_partial_charge_format_tl { \tiny }

\cs_new_protected:Npn \chemmacros_new_partial_charge_command:Nn #1#2
  {
    \cs_new_protected:Npn #1
      {
        \mbox {
          \l__chemmacros_partial_charge_format_tl
          \c_math_toggle_token \delta #2 \c_math_toggle_token
        }
      }
  }

\NewChemMacroset {Charge} {mm}
  { \chemmacros_new_charge_command:Nn #1 {#2} }
  
\NewChemMacroset {PartialCharge} {mm}
  { \chemmacros_new_partial_charge_command:Nn #1 {#2} }

\cs_new_protected:Npn \scrm
  { \ensuremath { \scriptstyle \chemmacros_minus: } }
\cs_new_protected:Npn \scrp
  { \ensuremath { \scriptstyle \chemmacros_plus: } }
\cs_new_protected:Npn \fscrm
  { \ensuremath { \scriptstyle \chemmacros_formal_minus: } }
\cs_new_protected:Npn \fscrp
  { \ensuremath { \scriptstyle \chemmacros_formal_plus: } }
\cs_new_protected:Npn \fsscrm
  { \ensuremath { \scriptscriptstyle \chemmacros_formal_minus: } }
\cs_new_protected:Npn \fsscrp
  { \ensuremath { \scriptscriptstyle \chemmacros_formal_plus: } }

\chemmacros_define_keys:nn {charges}
  {
    partial-format .tl_set:N = \l__chemmacros_partial_charge_format_tl
  }

% --------------------------------------------------------------------------
\NewChemCharge \mch  { \chemmacros_minus: }
\NewChemCharge \pch  { \chemmacros_plus: }
\NewChemCharge \fmch { \chemmacros_formal_minus: }
\NewChemCharge \fpch { \chemmacros_formal_plus: }

% partial charges:
\NewChemPartialCharge \delm  { \chemmacros_minus: }
\NewChemPartialCharge \delp  { \chemmacros_plus: }
\NewChemPartialCharge \fdelm { \chemmacros_formal_minus: }
\NewChemPartialCharge \fdelp { \chemmacros_formal_plus: }

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{acid-base}{2022/01/29 acid/base}

% --------------------------------------------------------------------------
% equilibrium constants:

\tl_new:N  \l__chemmacros_equilibrium_constant_tl
\tl_set:Nn \l__chemmacros_equilibrium_constant_tl {K}
\prop_new:N \l__chemmacros_eq_constants_prop

\prg_new_conditional:Npnn \chemmacros_if_eq_constant:Nn #1#2 {T,F,TF}
  {
    \cs_if_exist:NTF #1
      {
        \tl_if_eq:xnTF
          { \prop_item:Nn \l__chemmacros_eq_constants_prop {#1} }
          {#2}
          { \prg_return_true: }
          { \prg_return_false: }
      }
      { \prg_return_false: }
  }

% #1: cs
% #2: translation id and option name
% #3: default translation
\cs_new_protected:Npn \chemmacros_define_eq_constant:Nnn #1#2#3
  {
    \chemmacros_if_eq_constant:NnF {#1} {#2}
      {
        \cs_new_protected:Npn #1 {}
        \prop_put:Nnn \l__chemmacros_eq_constants_prop {#1} {#2}
        \tl_new:c {l__chemmacros_#2_tl}
        \chemmacros_define_keys:nn {acid-base}
          { #2 .tl_set:c = l__chemmacros_#2_tl }
      }
    \tl_set:cn
      {l__chemmacros_#2_tl}
      { \chemmacros_translate:n {#2} }
    \chemmacros_declare_translation:nnn {#2} {fallback} {#3}
    \cs_set_protected:Npn #1
      {
        \ensuremath
          {
            \chemmacros_bold:n
              {
                \l__chemmacros_equilibrium_constant_tl
                \c_math_subscript_token
                  { \tl_use:c {l__chemmacros_#2_tl} }
              }
          }
      }
  }

\NewChemMacroset {EqConstant} {mmm}
  { \chemmacros_define_eq_constant:Nnn #1 {#2} {#3} }

\NewChemEqConstant \Ka {K-acid}  { \mathrm{a} }
\NewChemEqConstant \Kb {K-base}  { \mathrm{b} }
\NewChemEqConstant \Kw {K-water} { \mathrm{w} }

\chemmacros_define_keys:nn {acid-base}
  { eq-constant .tl_set:N = \l__chemmacros_equilibrium_constant_tl }

\chemmacros_define_keys:nn {acid-base}
  {
    p-style           .choice: ,
    p-style / slanted .code:n   = \cs_set_eq:NN \chemmacros_p_style:n \textsl ,
    p-style / italics .code:n   = \cs_set_eq:NN \chemmacros_p_style:n \textit ,
    p-style / upright .code:n   = \cs_set_eq:NN \chemmacros_p_style:n \textup ,
    p-style           .initial:n = upright
  }

\cs_new_protected:Npn \chemmacros_p:n #1
  {
    \group_begin:
      \chemmacros_text:n
        {
          \chemmacros_p_style:n {p}
          \ensuremath {#1}
        }
    \group_end:
  }

\NewDocumentCommand \p  {m} { \chemmacros_p:n {#1} }
\NewDocumentCommand \pH  {} { \chemmacros_p:n { \chemmacros_formula:n {H} } }
\NewDocumentCommand \pOH {} { \chemmacros_p:n { \chemmacros_formula:n {OH} } }

\NewDocumentCommand \pKa {o}
  {
    \chemmacros_p:n
      {
        \Ka \IfNoValueF {#1}
          { {} \c_math_subscript_token { \chemmacros_bold:n {#1} } }
      }
  }

\NewDocumentCommand \pKb {o}
  {
    \chemmacros_p:n
      {
        \Kb \IfNoValueF {#1}
          { {} \c_math_subscript_token { \chemmacros_bold:n {#1} } }
      }
  }

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{symbols}{2020/11/29 symbols}

\RequirePackage{amstext}

% ---------------------------------------------------------------------------
% transition state symbol
\cs_new_protected:Npn \__chemmacros_transition_state:
  {
    \text
      {
        \skip_horizontal:n { .1ex }
        \hbox_overlap_right:n
          { \rule { .6ex } { 0pt } \rule { .05ex } { 1.3ex } }
        \hbox_overlap_right:n { \rule [ .4ex ] { 1.3ex } { .05ex } }
        \rule [ .85ex ] { 1.3ex } { .05ex }
        \skip_horizontal:n { .1ex }
      }
  }

\cs_new_protected:Npn \chemmacros_transition_state:
  {
    \ensuremath
      {
        \mathchoice
          { \displaystyle }
          { \textstyle }
          { \scriptstyle }
          { \scriptscriptstyle }
        \__chemmacros_transition_state:
      }
  }

% \DeclareDocumentCommand?
\cs_new_eq:NN \transitionstatesymbol \chemmacros_transition_state:

% \standardstate as defined by the chemstyle package. Thanks to Joseph Wright
% the `chemstyle' provides it with \providecommand so it doesn't matter which
% package defines it first
\ProvideDocumentCommand \standardstate {}
  { { \ensuremath { \chemmacros_standardstate: } } }

\cs_new_protected:Npn \chemmacros_standardstate:
  { \mathpalette \__chemmacros_standardstate: \circ }

\cs_new_protected:Npn \__chemmacros_standardstate: #1#2
  {
    \ooalign
      {
        \tex_hfil:D
        \c_math_toggle_token #1- \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 \changestate { \ensuremath { \mathop{} \! \chemDelta } }

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{particles}{2022/01/29 particles}

% --------------------------------------------------------------------------
% particles
\cs_new_protected:Nn \chemmacros_define_particle:Nn
  {
    \tl_set_rescan:Nnn \l__chemmacros_tmpa_tl { \ExplSyntaxOff } {#2}
    \use:x
      {
        \cs_set_protected:Npn \exp_not:N #1
          { \chemmacros_formula:n { \exp_not:V \l__chemmacros_tmpa_tl } }
      }
  }

\NewChemMacroset {Particle} {mm}
  { \chemmacros_define_particle:Nn #1 {#2} }

% --------------------------------------------------------------------------
% nucleophiles
\cs_new_protected:Npn \chemmacros_elpair:n #1
  {
    \bool_if:NTF \l__chemmacros_elpair_dots_bool
      { \chlewis { 0: } {#1} }
      { \chlewis { 0| } {#1} }
  }

\bool_new:N \l__chemmacros_nucleophile_elpair_bool
\bool_new:N \l__chemmacros_elpair_dots_bool

\dim_new:N  \l__chemmacros_nucleophile_dim
\dim_set:Nn \l__chemmacros_nucleophile_dim { .1em }

\chemmacros_define_keys:nn {particles}
  { space .dim_set:N = \l__chemmacros_nucleophile_dim }

\chemmacros_define_keys:nn {particles}
  {
    elpair         .choice: ,
    elpair / false .code:n    =
      { \bool_set_false:N \l__chemmacros_nucleophile_elpair_bool } ,
    elpair / dots  .code:n    =
      {
        \bool_set_true:N \l__chemmacros_nucleophile_elpair_bool
        \bool_set_true:N \l__chemmacros_elpair_dots_bool
      } ,
    elpair / dash  .code:n    =
      {
        \bool_set_true:N \l__chemmacros_nucleophile_elpair_bool
        \bool_set_false:N \l__chemmacros_elpair_dots_bool
      } ,
    elpair         .default:n = dots
  }

\cs_new_protected:Npn \chemmacros_declare_nucleophile:Nn #1#2
  {
    \cs_set_protected:cpn {__chemmacros_ \chemmacros_remove_backslash:N #1:}
      {
        \bool_if:NTF \l__chemmacros_nucleophile_elpair_bool
          {
            \chemmacros_elpair:n { #2 }
            \skip_horizontal:N \l__chemmacros_nucleophile_dim
            \chemmacros_formula:n { {}^{-} }
          }
          { \chemmacros_formula:n { #2^{-} } }
      }
    \DeclareDocumentCommand #1 {o}
      {
        \group_begin:
          \IfNoValueF {##1}
            { \chemmacros_set_keys:nn {particles} {##1} }
          \use:c {__chemmacros_ \chemmacros_remove_backslash:N #1:}
        \group_end:
      }
  }

\NewChemMacroset {Nucleophile} {mm}
  { \chemmacros_declare_nucleophile:Nn #1 {#2} }

% --------------------------------------------------------------------------
% particles:
\NewChemParticle \el  { e^- }
\NewChemParticle \prt { p^+ }
\NewChemParticle \ntr { n^0 }

% ions, molecules
% proton, hydroxide, hydronium/oxonium, water:
\NewChemParticle \Hpl   { H^+ }
\NewChemParticle \Hyd   { OH^- }
\NewChemParticle \Oxo   { H_3O^+ }
\NewChemParticle \water { H_2O }

% electrophile:
\NewChemParticle \El  { E^+ }

% nucleophiles:
\NewChemNucleophile \Nuc {Nu}
\NewChemNucleophile \ba  {ba}

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{phases}{2022/03/03 phase descriptors}

\bool_new:N \l__chemmacros_phases_sub_bool
\dim_new:N  \l__chemmacros_phases_space_dim
\dim_set:Nn \l__chemmacros_phases_space_dim { .1333 em }

\chemmacros_define_keys:nn {phases}
  {
    pos        .choice: ,
    pos / sub  .code:n    = \bool_set_true:N \l__chemmacros_phases_sub_bool ,
    pos / side .code:n    = \bool_set_false:N \l__chemmacros_phases_sub_bool ,
    space      .dim_set:N = \l__chemmacros_phases_space_dim
  }

\NewChemMacroset {Phase} {mm}
  { \chemmacros_define_phase:Nn #1 {#2} }

\cs_new_protected:Npn \chemmacros_define_phase:Nn #1#2
  {
    \tl_set:Nx \l__chemmacros_tmpa_tl { phase-\chemmacros_remove_backslash:N #1 }
    \chemmacros_declare_translation:Vnn
      \l__chemmacros_tmpa_tl
      {fallback}
      {#2}
    \__chemmacros_define_phase:Nx #1
      { \exp_not:N \chemmacros_translate:n { \exp_not:V \l__chemmacros_tmpa_tl } }
  }

\cs_new_protected:Npn \__chemmacros_define_phase:Nn #1#2
  {
    \cs_if_exist:NF #1 { \cs_new:Npn #1 {} }
    \DeclareDocumentCommand #1 {o}
      { \chemmacros_phase:n { #2 \IfNoValueF {##1} {,~##1} } }
  }
\cs_generate_variant:Nn \__chemmacros_define_phase:Nn { Nx }

\cs_new_protected:Npn \chemmacros_phase:n #1
  {
    \mode_leave_vertical:
    \bool_if:NTF \l__chemmacros_phases_sub_bool
      { \ensuremath { \c_math_subscript_token { \chemmacros_text:n { (#1) } } } }
      {
        \skip_horizontal:N \l__chemmacros_phases_space_dim
        \chemmacros_text:n { (#1) }
      }
  }

% --------------------------------------------------------------------------
\NewDocumentCommand \phase {m} { \chemmacros_phase:n {#1} }

\NewChemPhase \sld {s}
\NewChemPhase \lqd {l}
\NewChemPhase \gas {g}
\NewChemPhase \aq  {aq}

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{nomenclature}{2022/01/29 chemical names}

\bool_new:N \l__chemmacros_iupac_restricted_bool
\bool_new:N \l__chemmacros_iupac_strict_bool

\msg_new:nnn {chemmacros} {new-iupac}
  {
    You've~ tried~ to~ define~ a~ iupac~ naming~ command~ with~
    \token_to_str:N \NewChemIUPAC ,~ but~ the~ iupac~ command~
    \token_to_str:N #1 \c_space_tl already~ exists.~ Choose~ another~ name~
    or~ use~ \token_to_str:N \RenewChemIUPAC .
  }

\msg_new:nnn {chemmacros} {renew-iupac}
  {
    You've~ tried~ to~ renew~ the~ iupac~ command~ \token_to_str:N #1 ,~ but~
    it~ doesn't~ exist.~ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl
    instead.
  }

\msg_new:nnn {chemmacros} {let-iupac}
  {
    You've~ tried~ to~ let~ the~ iupac~ command~ \token_to_str:N #1
    \c_space_tl to~ the~ iupac~ command~ \token_to_str:N #2 ,~ but~ the~
    latter~ doesn't~ exist.~  Use~ \token_to_str:N \NewChemIUPAC \c_space_tl
    instead~ or~declare~ \token_to_str:N #2 \c_space_tl first.
  }

\msg_new:nnn {chemmacros} {new-iupac-shorthand}
  {
    You've~ tried~ to~ define~ a~ iupac~ shorthand~ with~ \token_to_str:N
    \NewChemIUPACShorthand ,~ but~ the~ shorthand~ \token_to_str:N #1
    \c_space_tl already~ exists.~ Please~ choose~ another~ token.
  }

\msg_new:nnn {chemmacros} {renew-iupac-shorthand}
  {
    You've~ tried~ to~ renew~ the~ iupac~ shorthand~ \token_to_str:N #1 ,~
    but~ this~ shorthand~ doesn't~ exist,~ yet.
  }

\msg_new:nnn {chemmacros} {show-iupac}
  { \\ &gt;~ \token_to_str:N #1=iupac~macro: \\ -&gt; #2 }

\msg_new:nnn {chemmacros} {no-iupac-command}
  { \\ &gt;~ \token_to_str:N #1=not~ defined~ as~ iupac~ macro }

% --------------------------------------------------------------------------
\prop_new:N \l__chemmacros_iupac_prop

\cs_new_protected:Npn \__chemmacros_iupac_name:NN #1#2
  { \str_set:Nx #2 { \chemmacros_remove_backslash:N #1 } }

\cs_new_protected:Npn \__chemmacros_define_iupac:Nn #1#2
  {
    \__chemmacros_iupac_name:NN #1 \l__chemmacros_tmpa_str
    \prop_put:NVn \l__chemmacros_iupac_prop
      \l__chemmacros_tmpa_str
      {#2}
    \chemmacros_make_iupac:
  }
\cs_generate_variant:Nn \__chemmacros_define_iupac:Nn {NV}

\cs_new_protected:Npn \__chemmacros_let_iupac:NN #1#2
  {
    \__chemmacros_iupac_name:NN #1 \l__chemmacros_tmpa_str
    \__chemmacros_iupac_name:NN #2 \l__chemmacros_tmpb_str
    \tl_set:Nx \l__chemmacros_tmpa_tl
      { \prop_item:NV \l__chemmacros_iupac_prop \l__chemmacros_tmpb_str }
    \__chemmacros_define_iupac:NV #1 \l__chemmacros_tmpa_tl
  }

\cs_new_protected:Npn \chemmacros_show_iupac:N #1
  {
    \group_begin:
      \__chemmacros_iupac_name:NN #1 \l__chemmacros_tmpa_str
      \tl_set:Nx \l__chemmacros_tmpa_tl
        { \prop_item:NV \l__chemmacros_iupac_prop \l__chemmacros_tmpa_str }
      \tl_if_empty:NTF \l__chemmacros_tmpa_tl
        { \msg_show:nnn {chemmacros} {no-iupac-command} {#1} }
        { \msg_show:nnnV {chemmacros} {show-iupac} {#1} \l__chemmacros_tmpa_tl }
    \group_end:
  }

\prg_new_protected_conditional:Npnn \chemmacros_if_iupac:N #1 {T,F,TF}
  {
    \__chemmacros_iupac_name:NN #1 \l__chemmacros_tmpa_str
    \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_str
      { \prg_return_true: }
      { \prg_return_false: }
  }

\cs_new_protected:Npn \chemmacros_new_iupac:Nn #1#2
  {
    \chemmacros_if_iupac:NTF #1
      { \msg_error:nnn {chemmacros} {new-iupac} {#1} }
      { \__chemmacros_define_iupac:Nn #1 {#2} }
  }

\cs_new_protected:Npn \chemmacros_provide_iupac:Nn #1#2
  {
    \chemmacros_if_iupac:NF #1
      { \__chemmacros_define_iupac:Nn #1 {#2} }
  }

\cs_new_protected:Npn \chemmacros_define_iupac:Nn #1#2
  { \__chemmacros_define_iupac:Nn #1 {#2} }

\cs_new_protected:Npn \chemmacros_renew_iupac:Nn #1#2
  {
    \chemmacros_if_iupac:NTF #1
      { \__chemmacros_define_iupac:Nn #1 {#2} }
      { \msg_error:nnn {chemmacros} {renew-iupac} {#1} }
  }

\cs_new_protected:Npn \chemmacros_let_iupac:NN #1#2
  {
    \chemmacros_if_iupac:NTF #2
      { \__chemmacros_let_iupac:NN #1#2 }
      { \msg_error:nnnn {chemmacros} {let-iupac} {#1} {#2} }
  }

\cs_new_protected:Npn \chemmacros_make_iupac:
  {
    \chemmacros_if_document:T
      {
        \bool_if:NTF \l__chemmacros_inside_iupac_bool
          {
            \prop_map_inline:Nn \l__chemmacros_iupac_prop
              { \cs_set_protected:cpn {##1} {##2} }
          }
          {
            \bool_if:NF \l__chemmacros_iupac_restricted_bool
              {
                \bool_if:NTF \l__chemmacros_iupac_strict_bool
                  {
                    \prop_map_inline:Nn \l__chemmacros_iupac_prop
                      { \cs_set_protected:cpn {##1} {##2} }
                  }
                  {
                    \prop_map_inline:Nn \l__chemmacros_iupac_prop
                      {
                        \cs_if_exist:cF {##1}
                          { \cs_set_protected:cpn {##1} {##2} }
                      }
                  }
              }
          }
      }    
  }

\hook_gput_code:nnn {begindocument/end} {chemmacros}
  { \chemmacros_make_iupac: }

\NewDocumentCommand \DeclareChemIUPAC {mm}
  { \chemmacros_define_iupac:Nn #1 {#2} }

\NewDocumentCommand \NewChemIUPAC {mm}
  { \chemmacros_new_iupac:Nn #1 {#2} }

\NewDocumentCommand \RenewChemIUPAC {mm}
  { \chemmacros_renew_iupac:Nn #1 {#2} }

\NewDocumentCommand \ProvideChemIUPAC {mm}
  { \chemmacros_provide_iupac:Nn #1 {#2} }

\NewDocumentCommand \LetChemIUPAC {mm}
  { \chemmacros_let_iupac:NN #1 #2 }

% --------------------------------------------------------------------------
% stereo descriptors and other nomenclature commands
% Cahn-Ingold-Prelog
\dim_new:N  \l__chemmacros_cip_kern_dim
\dim_set:Nn \l__chemmacros_cip_kern_dim {.075em}

\tl_new:N \l__chemmacros_cip_inner_tl
\tl_new:N \l__chemmacros_cip_outer_tl
\tl_new:N \l__chemmacros_cip_number_tl
  
\cs_new_protected:Npn \__chemmacros_cip:n #1
  {
    \tl_set:Nn \l__chemmacros_tmpa_tl {#1}
    \int_step_inline:nnnn {0} {1} {9}
      {
        \tl_replace_all:Nnn \l__chemmacros_tmpa_tl
          {##1}
          { { \l__chemmacros_cip_number_tl ##1} }
      }
    { \l__chemmacros_cip_inner_tl \l__chemmacros_tmpa_tl }
  }

\cs_new_protected:Npn \chemmacros_cip:n #1
  {
    \int_zero:N \l__chemmacros_tmpa_int
    \group_begin:
      \l__chemmacros_cip_outer_tl (
      \clist_map_inline:nn
        {#1}
        {
          \int_incr:N \l__chemmacros_tmpa_int
          \__chemmacros_cip:n {##1}
          \int_compare:nT
            { \l__chemmacros_tmpa_int &lt; \clist_count:n {#1} }
            { , }
        }
      )
    \group_end:
    \tex_kern:D \l__chemmacros_cip_kern_dim
  }

\DeclareChemIUPAC \cip { \chemmacros_cip:n }

% remember: TikZ needs : to be other
\cs_new_protected:Npn \chemmacros_sconf:n #1
  {
    \group_begin:
      \chemmacros_tikz:nn
        { baseline,text~ height=1.5ex,text~ depth=.25ex }
        {
          \chemmacros_tikz_node:n {anchor=base} (chemmacros@@Sconf) {#1} ;
          \chemmacros_tikz_draw:n {-&gt;,thick,rotate=90}
            ($(chemmacros@@Sconf.center)+(20\c_chemmacros_other_colon_tl.8em)$)
            arc (20\c_chemmacros_other_colon_tl340\c_chemmacros_other_colon_tl.8em);
        }
    \group_end:
  }

\cs_new_protected:Npn \chemmacros_rconf:n #1
  {
    \group_begin:
      \tikz[baseline,text~ height=1.5ex,text~ depth=.25ex]
        {
          \chemmacros_tikz_node:n {anchor=base} (chemmacros@@Rconf) {#1} ;
          \chemmacros_tikz_draw:n {&lt;-,thick,rotate=90}
            ($(chemmacros@@Rconf.center)+(20\c_chemmacros_other_colon_tl.8em)$)
            arc (20\c_chemmacros_other_colon_tl340\c_chemmacros_other_colon_tl.8em) ;
        }
    \group_end:
  }

\NewDocumentCommand \Sconf { O{S} } { \chemmacros_sconf:n {#1} }
\NewDocumentCommand \Rconf { O{R} } { \chemmacros_rconf:n {#1} }

% coordination chemistry
\bool_new:N \l__chemmacros_bridge_super_bool

% #1: boolean - if true hyphen is turned on
% #2: boolean - if true superscript will be used
% #3: symbol
% #4: sub-/superscript
\cs_new_protected:Npn \chemmacros_coordination_symbol:nnnn #1#2#3#4
  {
    \chemmacros_formula:n {#3}
    \tl_if_blank:nF {#4}
      {
        \bool_if:nTF {#2}
          { \chemmacros_formula:n { {}^{#4} } }
          { \chemmacros_formula:n { {}_{#4} } }
      }
    \bool_if:nT
      {#1}
      { \chemmacros_break_point_hyphen: }
  }

\cs_new_protected:Npn \chemmacros_hapto:n #1
  {
    \chemmacros_coordination_symbol:nnnn
      { \l__chemmacros_coord_use_hyphen_bool }
      { \c_true_bool }
      { \chemeta }
      {#1}
  }

\cs_new_protected:Npn \chemmacros_dento:n #1
  {
    \chemmacros_coordination_symbol:nnnn
      { \l__chemmacros_coord_use_hyphen_bool }
      { \c_true_bool }
      { \chemkappa }
      {#1}
  }

\cs_new_protected:Npn \chemmacros_bridge:n #1
  {
    \chemmacros_coordination_symbol:nnnn
      { \l__chemmacros_coord_use_hyphen_bool }
      { \l__chemmacros_bridge_super_bool }
      { \chemmu }
      {#1}
  }

% \iupac (basically the same as bpchem's \IUPAC)
% - allows multiple breaking points as compound names can get really long and
%   especially in multicolumn documents can span more than two lines
% - add a (very) little space before the hyphen and a little negative space
%   after it
% - add a little space at breaking points if not broken
% - enables all naming commands regardless if they're definied otherwise or not
\cs_new_protected:Npn \chemmacros_allow_hyphens:
  {
    \chemmacros_nobreak:
    \skip_horizontal:N \c_zero_skip
  }

% #1: pre break
% #2: post break
% #3: no break
\cs_new_protected:Npn \__chemmacros_peek_if_dash:TF #1#2
  {
    \peek_charcode:NTF -
      {#1}
      {#2}
  }

\cs_new_protected:Npn \__chemmacros_peek_if_paren:TF #1#2
  { % (
    \peek_charcode:NTF )
      {#1}
      { % [
        \peek_charcode:NTF ]
          {#1}
          {#2}
      }
  }
  
\cs_new_protected:Npn \__chemmacros_break_point_insert:nnn #1#2#3
  {
    \mode_if_math:TF
      {#3}
      {
        \peek_meaning:NTF \group_end:
          {#3}
          {
            \__chemmacros_peek_if_dash:TF
              {#3}
              {
                \__chemmacros_peek_if_paren:TF
                  {#3}
                  {
                    \chemmacros_nobreak:
                    \tex_discretionary:D {#1} {#2} {#3}
                    \chemmacros_allow_hyphens:
                  }
              }
          }
      }
  }

\dim_new:N  \l__chemmacros_iupac_hyphen_pre_dim
\dim_set:Nn \l__chemmacros_iupac_hyphen_pre_dim { .01em }
\dim_new:N  \l__chemmacros_iupac_hyphen_post_dim
\dim_set:Nn \l__chemmacros_iupac_hyphen_post_dim { -.03em }
\dim_new:N  \l__chemmacros_iupac_break_dim
\dim_set:Nn \l__chemmacros_iupac_break_dim { .03em }
\skip_new:N  \l__chemmacros_iupac_break_skip
\skip_set:Nn \l__chemmacros_iupac_break_skip { .03em plus .07em }

\cs_new_protected:Npn \chemmacros_break_point_hyphen:
  {
    \__chemmacros_break_point_insert:nnn
      { \tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim - }
      { }
      {
        \tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim
        -
        \tex_kern:D \l__chemmacros_iupac_hyphen_post_dim
      }
  }

\cs_new_protected:Npn \chemmacros_break_point:
  {
    \__chemmacros_break_point_insert:nnn
      {-}
      { }
      {
        \mode_if_math:TF
          { | }
          { \tex_kern:D \l__chemmacros_iupac_break_dim }
      }
  }
  
\cs_new_protected:Npn \chemmacros_break_point_opening_paren:
  { \__chemmacros_break_point_insert:nnn { - } { ( } { ( } }

\cs_new_protected:Npn \chemmacros_break_point_closing_paren:
  { \__chemmacros_break_point_insert:nnn { )- } { } { ) } }

\cs_new_protected:Npn \chemmacros_break_point_opening_bracket:
  { \__chemmacros_break_point_insert:nnn { - } { [ } { [ } }

\cs_new_protected:Npn \chemmacros_break_point_closing_bracket:
  { \__chemmacros_break_point_insert:nnn { ]- } { } { ] } }
  
\cs_new_protected:Npn \chemmacros_superscript:n #1
  { \mode_if_math:TF { \sp {#1} } { \textsuperscript {#1} } }
  
\bool_new:N \l__chemmacros_inside_iupac_bool

\seq_new:N  \l__chemmacros_iupac_shorthands_seq
\prop_new:N \l__chemmacros_iupac_shorthands_prop

% #1: token
% #2: definition
\cs_new_protected:Npn \chemmacros_define_iupac_shorthand:NN #1#2
  {
    \seq_if_in:NnF \l__chemmacros_iupac_shorthands_seq {#1}
      { \seq_put_right:Nn \l__chemmacros_iupac_shorthands_seq {#1} }
    \prop_put:Nnn \l__chemmacros_iupac_shorthands_prop {#1}
      { \char_set_active_eq:NN #1#2 }
  }

\cs_new_protected:Npn \chemmacros_remove_shorthand:N #1
  {
    \chemmacros_define_iupac_shorthand:NN #1 \c_empty_tl
    \seq_remove_all:Nn \l__chemmacros_iupac_shorthands_seq {#1}
    \prop_remove:Nn \l__chemmacros_iupac_shorthands_prop {#1}
  }

\prg_new_conditional:Npnn \chemmacros_if_iupac_shorthand:N #1 {p,T,F,TF}
  {
    \seq_if_in:NnTF \l__chemmacros_iupac_shorthands_seq {#1}
      { \prg_return_true: }
      { \prg_return_false: }
  }

\cs_new_protected:Npn \chemmacros_for_all_iupac_shorthands_do:n #1
  { \seq_map_inline:Nn \l__chemmacros_iupac_shorthands_seq {#1} }

\cs_new_protected:Npn \chemmacros_activate_iupac_shorthand:N #1
  { \chemmacros_if_iupac_shorthand:NT #1 { \char_set_catcode_active:N #1 } }

\cs_new_protected:Npn \chemmacros_activate_iupac_shorthands:n #1
  { \tl_map_inline:nn {#1} { \chemmacros_activate_iupac_shorthand:N ##1 } }

\cs_new_protected:Npn \chemmacros_activate_all_iupac_shorthands:
  {
    \chemmacros_for_all_iupac_shorthands_do:n
      { \chemmacros_activate_iupac_shorthand:N ##1 }
  }

\cs_new_protected:Npn \chemmacros_make_shorthands:
  {
    \chemmacros_if_document:T
      {
        \chemmacros_for_all_iupac_shorthands_do:n
          { \prop_item:Nn \l__chemmacros_iupac_shorthands_prop {##1} }
      }
  }

\NewDocumentCommand \ChemMakeIupacShorthands {}
  { \chemmacros_make_shorthands: }

\NewDocumentCommand \DeclareChemIUPACShorthand {mm} 
  { \chemmacros_define_iupac_shorthand:NN #1#2 }

\NewDocumentCommand \NewChemIUPACShorthand {mm} 
  {
    \chemmacros_if_iupac_shorthand:NTF #1
      { \msg_error:nnn {chemmacros} {new-iupac-shorthand} {#1} }
      { \chemmacros_define_iupac_shorthand:NN #1#2 }
  }

\NewDocumentCommand \ProvideChemIUPACShorthand {mm} 
  {
    \chemmacros_if_iupac_shorthand:NTF #1
      { \chemmacros_define_iupac_shorthand:NN #1#2 }
  }

\NewDocumentCommand \RenewChemIUPACShorthand {mm} 
  {
    \chemmacros_if_iupac_shorthand:NTF #1
      { \chemmacros_define_iupac_shorthand:NN #1#2 }
      { \msg_error:nnn {chemmacros} {renew-iupac-shorthand} {#1} }
  }

\NewDocumentCommand \RemoveChemIUPACShorthand {m} 
  { \chemmacros_remove_shorthand:N #1 }

% --------------------------------------------------------------------------
\tl_new:N \l__chemmacros_iupac_format_tl

\cs_new_protected:Npn \chemmacros_iupac:nn #1#2
  {
    \group_begin:
      \bool_set_true:N \l__chemmacros_inside_iupac_bool
      \bool_set_true:N \l__chemmacros_in_document_bool
      \chemmacros_set_keys:nn {nomenclature} {#1}
      \chemmacros_make_iupac:
      \chemmacros_make_shorthands:
      \tl_set_rescan:Nnn \l__chemmacros_tmpa_tl
        { \chemmacros_activate_all_iupac_shorthands: }
        {#2}
      \l__chemmacros_iupac_format_tl { \l__chemmacros_tmpa_tl }
    \group_end:
  }

\cs_new_protected:Npn \chemmacros_iupac:n #1 { \chemmacros_iupac:nn {} {#1} }
\cs_generate_variant:Nn \chemmacros_iupac:n {e}

\NewDocumentCommand \iupac {O{}m} { \chemmacros_iupac:nn {#1} {#2} }

% --------------------------------------------------------------------------
\NewChemIUPACShorthand ^ \chemmacros_superscript:n
\NewChemIUPACShorthand | \chemmacros_break_point:
\NewChemIUPACShorthand - \chemmacros_break_point_hyphen:
\NewChemIUPACShorthand ( \chemmacros_break_point_opening_paren:
\NewChemIUPACShorthand ) \chemmacros_break_point_closing_paren:
\NewChemIUPACShorthand [ \chemmacros_break_point_opening_bracket:
\NewChemIUPACShorthand ] \chemmacros_break_point_closing_bracket:
\NewChemIUPAC \chemprime { \ensuremath {{}^{\prime}} }
\NewChemIUPACShorthand ' \chemprime
\NewChemIUPAC \nonbreakinghyphen { \mbox{-} \nobreak \hspace{0pt} }
\NewChemIUPACShorthand = \nonbreakinghyphen

% R(ectus)/S(inister):
\NewChemIUPAC \rectus   { \cip {R} }
\NewChemIUPAC \sinister { \cip {S} }

\LetChemIUPAC \R \rectus
\LetChemIUPAC \S \sinister

% E(ntgegen)/Z(usammen)
\NewChemIUPAC \entgegen { \cip {E} }
\NewChemIUPAC \zusammen { \cip {Z} }

\LetChemIUPAC \E \entgegen
\LetChemIUPAC \Z \zusammen

% cis/trans
\NewChemIUPAC \cis   { \textit {cis} }
\NewChemIUPAC \trans { \textit {trans} }

% fac/mer
\NewChemIUPAC \fac { \textit {fac} }
\NewChemIUPAC \mer { \textit {mer} }

% n
\NewChemIUPAC \normal { \textit {n} }

% tert
\NewChemIUPAC \tert  { \textit {tert} }

% Italian descriptors - I forgot what they mean
\NewChemIUPAC \sin { \textit {sin} }
\NewChemIUPAC \ter { \textit {ter} }

% Fischer
\NewChemIUPAC \dexter { \textsc {d} }
\NewChemIUPAC \laevus { \textsc {l} }

\LetChemIUPAC \D \dexter
\LetChemIUPAC \L \laevus

% ortho/meta/para
\NewChemIUPAC \ortho { \textit {o} }
\NewChemIUPAC \meta  { \textit {m} }
\NewChemIUPAC \para  { \textit {p} }

% syn/anti
\NewChemIUPAC \syn  { \textit {syn} }
\NewChemIUPAC \anti { \textit {anti} }

% coordination chemistry:
\NewChemIUPAC \hapto  { \chemmacros_hapto:n }
\NewChemIUPAC \dento  { \chemmacros_dento:n }
\NewChemIUPAC \bridge { \chemmacros_bridge:n }

% attachments to heteroatoms / added hydrogen
\NewChemIUPAC \hydrogen   { \textit {H} }
\NewChemIUPAC \oxygen     { \textit {O} }
\NewChemIUPAC \nitrogen   { \textit {N} }
\NewChemIUPAC \sulfur     { \textit {S} }
\NewChemIUPAC \phosphorus { \textit {P} }

% atoms:
\LetChemIUPAC \H  \hydrogen
\LetChemIUPAC \O  \oxygen
\LetChemIUPAC \N  \nitrogen
\LetChemIUPAC \Sf \sulfur
\LetChemIUPAC \P  \phosphorus

% greek letters
\NewChemIUPAC \a { \chemalpha }
\NewChemIUPAC \b { \chembeta }
\NewChemIUPAC \g { \chemgamma }
\NewChemIUPAC \d { \chemdelta }
\NewChemIUPAC \k { \chemkappa }
\NewChemIUPAC \m { \chemmu }
\NewChemIUPAC \n { \chemeta }
\NewChemIUPAC \w { \chemomega }

% --------------------------------------------------------------------------
% latin phrases
\tl_new:N   \l__chemmacros_latin_format_tl
  
\NewChemMacroset {Latin} {mm}
  { \chemmacros_define_latin:Nn #1 {#2} }
  
\cs_new_protected:Npn \chemmacros_write_latin:n #1
  {
    \group_begin:
      \l__chemmacros_latin_format_tl {#1}
    \group_end:
  }

\cs_new_protected:Npn \chemmacros_latin:n #1
  { \chemmacros_write_latin:n {#1} }

\cs_new_protected:Npn \chemmacros_define_latin:Nn #1#2
  { \DeclareDocumentCommand #1 {O{}} { \latin [##1] {#2} } }

\NewDocumentCommand \latin {O{}m}
  {
    \group_begin:
      \chemmacros_set_keys:nn {nomenclature} {#1}
      \chemmacros_latin:n {#2}
    \group_end:
  }

\cs_undefine:N \invacuo
\NewChemLatin \invacuo  {in~vacuo}
\NewChemLatin \abinitio {ab~initio}
\NewChemLatin \insitu   {in~situ}

% --------------------------------------------------------------------------
\chemmacros_define_keys:nn {nomenclature}
  {
    iupac .choice: ,
    iupac / restricted .code:n =
      \bool_set_true:N \l__chemmacros_iupac_restricted_bool
      \bool_set_false:N \l__chemmacros_iupac_strict_bool ,
    iupac / auto .code:n =
      \bool_set_false:N \l__chemmacros_iupac_restricted_bool
      \bool_set_false:N \l__chemmacros_iupac_strict_bool ,
    iupac / strict .code:n =
      \bool_set_false:N \l__chemmacros_iupac_restricted_bool
      \bool_set_true:N \l__chemmacros_iupac_strict_bool ,
    iupac .initial:n = auto ,
    iupac-format .tl_set:N = \l__chemmacros_iupac_format_tl ,
    cip-kern .dim_set:N = \l__chemmacros_cip_kern_dim ,
    cip-inner-format  .tl_set:N  = \l__chemmacros_cip_inner_tl ,
    cip-inner-format  .initial:n = \itshape ,
    cip-outer-format  .tl_set:N  = \l__chemmacros_cip_outer_tl ,
    cip-outer-format  .initial:n = \upshape ,
    cip-number-format .tl_set:N  = \l__chemmacros_cip_number_tl ,
    cip-number-format .initial:n = \upshape ,
    bridge-number         .choice: ,
    bridge-number / sub   .code:n     =
      \bool_set_false:N \l__chemmacros_bridge_super_bool ,
    bridge-number / super .code:n     =
      \bool_set_true:N \l__chemmacros_bridge_super_bool ,
    coord-use-hyphen      .bool_set:N = \l__chemmacros_coord_use_hyphen_bool ,
    coord-use-hyphen      .initial:n  = true ,
    hyphen-pre-space  .dim_set:N = \l__chemmacros_iupac_hyphen_pre_dim ,
    hyphen-post-space .dim_set:N = \l__chemmacros_iupac_hyphen_post_dim ,
    break-space       .skip_set:N = \l__chemmacros_iupac_break_skip ,
    latin-format .tl_set:N  = \l__chemmacros_latin_format_tl ,
    latin-format .initial:n = \emph ,
    format .code:n = \chemmacros_deprecate_option:n {latin-format}
  }

% --------------------------------------------------------------------------
% hyperref support
% ?? unsure about adding IUPAC commands
\hook_gput_code:nnn {package/hyperref/after} {chemmacros}
  {
    \pdfstringdefDisableCommands
      {
        % \cs_set:Npn \- { - } % maybe not a good idea...
        % \cs_set:Npn \| { }
        % \cs_set:Npn \pH { pH }
        % \cs_set:Npn \pOH { pOH }
        \cs_set:Npn \iupac #1 {#1}
        \cs_set:Npn \cip   #1 {(#1)}
        \cs_set:Npn \cis   {cis}
        \cs_set:Npn \trans {trans}
        \cs_set:Npn \tert  {tert}
        \cs_set:Npn \ortho {o}
        \cs_set:Npn \meta  {m}
        \cs_set:Npn \para  {p}
        \cs_set:Npn \syn   {syn}
        \cs_set:Npn \anti  {anti}
        \cs_set:Npn \R     {(R)}
        \cs_set:Npn \S     {(S)}
        \cs_set:Npn \E     {(E)}
        \cs_set:Npn \Z     {(Z)}
        \cs_set:Npn \D     {D}
        \cs_set:Npn \L     {L}
        \cs_set:Npn \H     {H}
        \cs_set:Npn \O     {O}
        \cs_set:Npn \N     {N}
        \cs_set:Npn \Sf    {S}
        \cs_set:Npn \P     {P}
        \cs_set:Npn \dexter     {D}
        \cs_set:Npn \laevus     {L}
        \cs_set:Npn \rectus     {(R)}
        \cs_set:Npn \sinister   {(S)}
        \cs_set:Npn \entgegen   {(E)}
        \cs_set:Npn \zusammen   {(Z)}
        \cs_set:Npn \hydrogen   {H}
        \cs_set:Npn \oxygen     {O}
        \cs_set:Npn \nitrogen   {N}
        \cs_set:Npn \sulfur     {S}
        \cs_set:Npn \phosphorus {P}
        \cs_set:Npn \chemprime  {'}
      }
  }
  
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{tikz}{2020/11/29 ease usage of TikZ in chemmacros}

\ExplSyntaxOff
\RequirePackage{tikz}
\usetikzlibrary{calc,decorations.pathmorphing}
\ExplSyntaxOn

\tl_const:Nx \c_chemmacros_other_colon_tl { \token_to_str:N : }

% --------------------------------------------------------------------------
% TikZ drawings - helper macros
\cs_new_protected:Npn \chemmacros_tikz_picture:nn #1#2
  { \tikzpicture[{#1}] #2 \endtikzpicture }
\cs_new_protected:Npn \chemmacros_tikz:nn #1#2           { \tikz[{#1}] {#2} }
\cs_new_protected:Npn \chemmacros_tikz_draw:n #1         { \draw[{#1}] }
\cs_new_protected:Npn \chemmacros_tikz_node:n #1         { \node[{#1}] }
\cs_new_protected:Npn \chemmacros_tikz_shade:n #1        { \shade[{#1}] }
\cs_new_protected:Npn \chemmacros_tikz_shadedraw:n #1    { \shadedraw[{#1}] }
\cs_new_protected:Npn \chemmacros_tikz_node_in_draw:n #1 { node[{#1}] }

\cs_generate_variant:Nn \chemmacros_tikz_picture:nn     {xn}
\cs_generate_variant:Nn \chemmacros_tikz_draw:n         {x}
\cs_generate_variant:Nn \chemmacros_tikz_node:n         {x}
\cs_generate_variant:Nn \chemmacros_tikz_shade:n        {x}
\cs_generate_variant:Nn \chemmacros_tikz_shadedraw:n    {x}
\cs_generate_variant:Nn \chemmacros_tikz_node_in_draw:n {x}

% --------------------------------------------------------------------------
% arrow tips for electron movement
\dim_new:N \l__chemmacros_el_length_dim

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

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

% half tip in the right
\pgfarrowsdeclare {right~ el} {right~ el}
  {
    \dim_set:Nn \l__chemmacros_el_length_dim
      { 2.5pt + 2.5\pgflinewidth }
    \pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
    \pgfarrowsrightextend { .5\pgflinewidth }
  }
  {
    \dim_set:Nn \l__chemmacros_el_length_dim
      { 2.5pt + 2.5\pgflinewidth }
    \pgfsetdash {} {0pt}
    \pgfsetroundjoin
    \pgfsetroundcap
    \pgfpathmoveto { \pgfpoint {0pt} {0pt} }
    \pgfpathlineto
      {
        \pgfpoint
          { -\l__chemmacros_el_length_dim }
          { -.3\l__chemmacros_el_length_dim }
      }
    \pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } {0pt} }
    \pgfpathlineto { \pgfpoint {0pt} {0pt} }
    \pgfusepathqfillstroke
  }
% --------------------------------------------------------------------------
% http://tex.stackexchange.com/a/25689/
\pgfdeclaredecoration{wave}{initial}{
  \state{initial}[
    width = +0pt ,
    next~ state = sine,
    persistent~ precomputation = {
      \pgfmathsetmacro\matchinglength{
        \pgfdecoratedinputsegmentlength /
        int(\pgfdecoratedinputsegmentlength/\pgfdecorationsegmentlength)
      }
      \setlength{\pgfdecorationsegmentlength}{\matchinglength pt}
    }
  ]{}
  \state{sine}[width=\pgfdecorationsegmentlength]{
    \pgfpathsine{
      \pgfpoint
        {0.25\pgfdecorationsegmentlength}
        {0.5\pgfdecorationsegmentamplitude}
      }
    \pgfpathcosine{
      \pgfpoint
        {0.25\pgfdecorationsegmentlength}
        {-0.5\pgfdecorationsegmentamplitude}
      }
    \pgfpathsine{
      \pgfpoint
        {0.25\pgfdecorationsegmentlength}
        {-0.5\pgfdecorationsegmentamplitude}
      }
    \pgfpathcosine{
      \pgfpoint
        {0.25\pgfdecorationsegmentlength}
        {0.5\pgfdecorationsegmentamplitude}
      }
  }
  \state{final}{}
}

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{isotopes}{2022/01/29 a macro to easily print element isotopes}

\RequirePackage{elements}

\msg_new:nnn {chemmacros} {no-isotope}
  { The~ isotope~ #2~ is~ not~ defined~ for~ element~ #1. }

% --------------------------------------------------------------------------
\tl_new:N  \l__chemmacros_isotope_tl
\tl_new:N  \l__chemmacros_isotope_list_tl
\seq_new:N \l__chemmacros_isotope_seq
\seq_new:N \l__chemmacros_check_isotopes_seq

% #1: atomic number|element symbol|element name
% #2: tokenlist variable
\cs_new_protected:Npn \chemmacros_get_atom_number:nN #1#2
  {
    \chemmacros_if_is_int:nTF {#1}
      { \tl_set:Nn #2 {#1} }
      {
        \cs_if_exist:cTF { @elements@atom@number@ \str_lowercase:n {#1} }
          { \tl_set:Nx #2 { \use:c { @elements@atom@number@ \str_lowercase:n {#1} } } }
          { \tl_set:Nx #2 { \use:c { @elements@atom@name@num@ \str_lowercase:n {#1} } } }
      }
  }
\cs_generate_variant:Nn \chemmacros_get_atom_number:nN {V}

% #1: atomic number|element symbol|element name
% #2: tl to store the result in
\cs_new_protected:Npn \chemmacros_get_isotope_list:nN #1#2
  {
    \chemmacros_get_atom_number:nN {#1} \l__chemmacros_isotope_tl
    \tl_set:Nx #2
      {
        \use:c
          {
            @elements@atom@isotopes@
            \int_to_roman:n {\l__chemmacros_isotope_tl}
          }
      }
  }

% #1: atomic number|element symbol|element name
% #2: tokenlist variable
\cs_new_protected:Npn \chemmacros_get_element_symbol:nN #1#2
  {
    \chemmacros_get_atom_number:nN {#1} \l__chemmacros_isotope_tl
    \tl_set:Nx #2
      {
        \use:c
          {
            @elements@atom@symbol@num@
            \int_to_roman:n {\l__chemmacros_isotope_tl}
          }
      }
  }

% #1: atomic number|element symbol|element name
% #2: isotope number
\prg_new_protected_conditional:Npnn \chemmacros_check_isotope:nn #1#2 {T,F,TF}
  {
    \chemmacros_get_isotopes:nN {#1} \l__chemmacros_check_isotopes_seq
    \seq_if_in:NnTF \l__chemmacros_check_isotopes_seq {#2}
      { \prg_return_true: }
      { \prg_return_false: }
  }
\cs_generate_variant:Nn \chemmacros_check_isotope:nnF {V}

% #1: atomic number|element symbol|element name
% #2: tl to store the result in
\cs_new_protected:Npn \chemmacros_get_main_isotope:nN #1#2
  {
    \chemmacros_get_isotope_list:nN {#1} \l__chemmacros_isotope_list_tl
    \seq_set_split:NnV \l__chemmacros_isotope_seq {,} \l__chemmacros_isotope_list_tl
    \seq_map_inline:Nn \l__chemmacros_isotope_seq
      {
        \chemmacros_read_isotope:nNN {##1}
          \l__chemmacros_tmpa_bool
          #2
        \bool_if:NT \l__chemmacros_tmpa_bool
          { \seq_map_break: }
      }
  }
\cs_generate_variant:Nn \chemmacros_get_main_isotope:nN {V}

% #1: atomic number|element symbol|element name
% #2: seq to store the results in
\cs_new_protected:Npn \chemmacros_get_isotopes:nN #1#2
  {
    \seq_clear:N #2
    \chemmacros_get_isotope_list:nN {#1} \l__chemmacros_tmpa_tl
    \seq_set_split:NnV \l__chemmacros_isotope_seq {,} \l__chemmacros_tmpa_tl
    \seq_map_inline:Nn \l__chemmacros_isotope_seq
      {
        \chemmacros_read_isotope:nNN {##1}
          \l__chemmacros_tmpa_bool
          \l__chemmacros_tmpa_tl
        \seq_put_right:NV #2 \l__chemmacros_tmpa_tl
      }
  }

% #1: boolean variable
% #2: tokenlist variable
% #3: isotope list entry
\cs_new_protected:Npn \chemmacros_read_isotope:nNN #1#2#3
  { \__chemmacros_read_isotope:NNw #2#3 !#1!! \q_stop }

% \__chemmacros_read_isotope:NNw N N !!1!! \q_stop
% \__chemmacros_read_isotope:NNw N N !1!! \q_stop
\cs_new_protected:Npn \__chemmacros_read_isotope:NNw #1#2#3!#4!#5!#6 \q_stop
  {
    \tl_if_blank:nTF {#5}
      {
        \tl_set:Nn #2 {#4}
        \bool_set_false:N #1
      }
      {
        \tl_set:Nn #2 {#5}
        \bool_set_true:N #1
      }
  }

% --------------------------------------------------------------------------
% #1: boolean: hide atomic number?
% #2: nucleons, element symbol
\cs_new_protected:Npn \chemmacros_isotope:nn #1#2
  { \__chemmacros_isotope:nww {#1} #2,, \q_stop }

\cs_new_protected:Npn \__chemmacros_isotope:nww #1#2,#3,#4 \q_stop
  {
    \tl_if_blank:nTF {#3}
      {
        \chemmacros_get_element_symbol:nN {#2} \l__chemmacros_tmpa_tl
        \chemmacros_get_main_isotope:nN {#2} \l__chemmacros_tmpb_tl
        \chemmacros_get_atom_number:nN {#2} \l__chemmacros_tmpc_tl
        \bool_if:nTF {#1}
          {
            \chemmacros_isotope_write:VnV
              \l__chemmacros_tmpb_tl
              { }
              \l__chemmacros_tmpa_tl
          }
          {
            \chemmacros_isotope_write:VVV
              \l__chemmacros_tmpb_tl
              \l__chemmacros_tmpc_tl
              \l__chemmacros_tmpa_tl
          }
      }
      {
        \chemmacros_get_element_symbol:nN {#3} \l__chemmacros_tmpa_tl
        \chemmacros_get_atom_number:nN {#3} \l__chemmacros_tmpb_tl
        \chemmacros_check_isotope:VnF
          \l__chemmacros_tmpa_tl
          {#2}
          {
            \chemmacros_get_element_symbol:nN {#3} \l__chemmacros_tmpa_tl
            \msg_warning:nnVn {chemmacros} {no-isotope}
              \l__chemmacros_tmpa_tl
              {#2}
          }
        \chemmacros_get_element_symbol:nN {#3} \l__chemmacros_tmpa_tl
        \bool_if:nTF {#1}
          { \chemmacros_isotope_write:nnV {#2} { } \l__chemmacros_tmpa_tl }
          {
            \chemmacros_isotope_write:nVV {#2}
              \l__chemmacros_tmpb_tl
              \l__chemmacros_tmpa_tl
          }
      }
  }

\bool_new:N \l__chemmacros_isotope_super_bool
\tl_new:N \l__chemmacros_isotope_side_connect_tl

\chemmacros_define_keys:nn {isotopes}
  {
    format .choice: ,
    format / super .code:n  =
      \bool_set_true:N \l__chemmacros_isotope_super_bool ,
    format / side .code:n   =
      \bool_set_false:N \l__chemmacros_isotope_super_bool ,
    format .initial:n       = super ,
    side-connect .tl_set:N  = \l__chemmacros_isotope_side_connect_tl ,
    side-connect .initial:n = -
  }

% #1: nucleons
% #2: atomic number
% #3: element symbol
\cs_new_protected:Npn \chemmacros_isotope_write:nnn #1#2#3
  {
    \bool_if:NTF \l__chemmacros_isotope_super_bool
      { \chemmacros_formula:n { ^{#1}_{#2}#3 } }
      {
        \chemmacros_formula:n {#3}
        \tl_use:N \l__chemmacros_isotope_side_connect_tl
        #1
      }
  }
\cs_generate_variant:Nn \chemmacros_isotope_write:nnn {VnV,VVV,nnV,nVV}

\NewDocumentCommand \isotope {sm}
  { \chemmacros_isotope:nn {#1} {#2} }
  
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{mechanisms}{2020/11/29 reaction mechanisms}

\RequirePackage{amstext}

% --------------------------------------------------------------------------
% reaction mechanisms
% \mech[&lt;type&gt;]
% &lt;type&gt; - substitutions: {}, 1, 2, se, 1e, 2e, ar
%        - eliminations:  e, e1, e2, cb
\tl_new:N \l__chemmacros_mechanisms_type_tl
\tl_new:N \l__chemmacros_mechanisms_mol_tl
\tl_new:N \l__chemmacros_mechanisms_ar_tl

\cs_new_protected:Npn \__chemmacros_set_mechanisms:nnn #1#2#3
  {
    \tl_set:Nn \l__chemmacros_mechanisms_type_tl {#1}
    \tl_set:Nn \l__chemmacros_mechanisms_mol_tl  {#2}
    \tl_set:Nn \l__chemmacros_mechanisms_ar_tl   {#3}
  }

\chemmacros_define_keys:nn {mechanisms}
  {
    type      .choice: ,
    type /    .code:n    =
      {
        \__chemmacros_set_mechanisms:nnn {S}
          {
            \c_math_toggle_token
              \c_math_subscript_token { \text {N} }
            \c_math_toggle_token
          }
          { }
      } ,
    type / 1  .code:n    =
      {
        \__chemmacros_set_mechanisms:nnn {S}
          {
            \c_math_toggle_token
              \c_math_subscript_token { \text {N} }
            \c_math_toggle_token
            1
          }
          { }
      } ,
    type / 2  .code:n    =
      {
        \__chemmacros_set_mechanisms:nnn {S}
          {
            \c_math_toggle_token
              \c_math_subscript_token { \text {N} }
            \c_math_toggle_token
            2
          }
          { }
      } ,
    type / se .code:n    =
      {
        \__chemmacros_set_mechanisms:nnn {S}
          {
            \c_math_toggle_token
              \c_math_subscript_token { \text {E} }
            \c_math_toggle_token
          }
          { }
      } ,
    type / 1e .code:n    =
      {
        \__chemmacros_set_mechanisms:nnn {S}
          {
            \c_math_toggle_token
              \c_math_subscript_token { \text {E} }
            \c_math_toggle_token
            1
          }
          { }
      } ,
    type / 2e .code:n    =
      {
        \__chemmacros_set_mechanisms:nnn {S}
          {
            \c_math_toggle_token
              \c_math_subscript_token { \text {E} }
            \c_math_toggle_token
            2
          }
          { }
      } ,
    type / ar .code:n    =
      {
        \__chemmacros_set_mechanisms:nnn {S}
          {
            \c_math_toggle_token
              \c_math_subscript_token { \text {E} }
            \c_math_toggle_token
          }
          { Ar - }
      } ,
    type / e  .code:n    =
      { \__chemmacros_set_mechanisms:nnn {E} { } { } } ,
    type / e1 .code:n    =
      { \__chemmacros_set_mechanisms:nnn {E} {1} { } } ,
    type / e2 .code:n    =
      { \__chemmacros_set_mechanisms:nnn {E} {2} { } } ,
    type / cb .code:n    =
      {
        \__chemmacros_set_mechanisms:nnn {E}
          {
            1
            \c_math_toggle_token
              \c_math_subscript_token { \text {cb} }
            \c_math_toggle_token
          }
          { }
      } ,
    type      .default:n = 
  }

\cs_new_protected:Npn \chemmacros_mechanisms:n #1
  {
    \tl_if_blank:nTF {#1}
      { \chemmacros_set_keys:nn {mechanisms} { type } }
      { \chemmacros_set_keys:nn {mechanisms} { type = #1 } }
    \mbox
      {
        \tl_use:N \l__chemmacros_mechanisms_ar_tl
        \tl_use:N \l__chemmacros_mechanisms_type_tl
        \tl_use:N \l__chemmacros_mechanisms_mol_tl
      }
  }

\NewDocumentCommand \mech {o}
  {
    \IfNoValueTF {#1}
      { \chemmacros_mechanisms:n { } }
      { \chemmacros_mechanisms:n {#1} }
  }

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{newman}{2020/11/29 newman projections}

% Newman projections
\fp_new:N  \l__chemmacros_newman_rel_angle_fp
\fp_zero:N \l__chemmacros_newman_rel_angle_fp
\fp_new:N  \l__chemmacros_newman_tmp_angle_fp
\fp_new:N  \l__chemmacros_newman_abs_angle_fp
\fp_zero:N \l__chemmacros_newman_abs_angle_fp
\fp_new:N  \l__chemmacros_newman_scale_fp
\fp_set:Nn \l__chemmacros_newman_scale_fp {1}
\fp_new:N  \l__chemmacros_newman_x_fp
\fp_new:N  \l__chemmacros_newman_y_fp

\tl_new:N \l__chemmacros_newman_tikz_ring_tl
\tl_new:N \l__chemmacros_newman_tikz_front_tl
\tl_new:N \l__chemmacros_newman_tikz_back_tl

\bool_new:N \l__chemmacros_newman_tikz_back_bool

\chemmacros_define_keys:nn {newman}
  {
    ring       .tl_set:N  = \l__chemmacros_newman_tikz_ring_tl ,
    atoms      .tl_set:N  = \l__chemmacros_newman_tikz_front_tl ,
    back-atoms .code:n    =
      {
        \bool_set_true:N \l__chemmacros_newman_tikz_back_bool
        \tl_set:Nn \l__chemmacros_newman_tikz_back_tl { #1 }
      } ,
    scale       .fp_set:N  = \l__chemmacros_newman_scale_fp ,
    scale       .default:n = 1 ,
    angle       .fp_set:N  = \l__chemmacros_newman_abs_angle_fp ,
    angle       .default:n = 0
  }

% \newman[&lt;keyval&gt;](&lt;angle&gt;){&lt;1&gt;,&lt;2&gt;,&lt;3&gt;,&lt;4&gt;,&lt;5&gt;,&lt;6&gt;}
\NewDocumentCommand \newman {od()m}
  {
    \group_begin:
      \IfNoValueF  {#1} { \chemmacros_set_keys:nn {newman} {#1} }
      \IfNoValueTF {#2}
        { \chemmacros_newman:nn {  } {#3} }
        { \chemmacros_newman:nn {#2} {#3} }
    \group_end:
  }

% #1: angle
% #2: csv list of atoms
\cs_new_protected:Npn \chemmacros_newman:nn #1#2
  { \__chemmacros_newman_feed_atoms:nw {#1}#2 ,,,,,, \q_stop }

\cs_new_protected:Npn \__chemmacros_newman_feed_atoms:nw #1#2,#3,#4,#5,#6,#7,#8 \q_stop
  { \chemmacros_newman_atoms:nnnnnnn {#1} {#2} {#3} {#4} {#5} {#6} {#7} }

% place atoms:
% #1: angle
% #2 - #7: atoms
\cs_new_protected:Npn \chemmacros_newman_atoms:nnnnnnn #1#2#3#4#5#6#7
  {
    \tl_if_blank:nTF {#1}
      {
        \fp_set_eq:NN
          \l__chemmacros_newman_rel_angle_fp
          \l__chemmacros_newman_abs_angle_fp
      }
      { \fp_set:Nn \l__chemmacros_newman_rel_angle_fp {#1} }
    \chemmacros_tikz_picture:xn
      {
        scale = \fp_to_decimal:N \l__chemmacros_newman_scale_fp ,
        chemmacros_newman_atom_front / .style =
          {
            inner~sep = 0pt ,
            outer~sep = 0pt ,
            \exp_not:V \l__chemmacros_newman_tikz_front_tl
          },
        chemmacros_newman_atom_back / .style =
          {
            inner~sep = 0pt ,
            outer~sep = 0pt ,
            \bool_if:NTF \l__chemmacros_newman_tikz_back_bool
              { \exp_not:V \l__chemmacros_newman_tikz_back_tl }
              { \exp_not:V \l__chemmacros_newman_tikz_front_tl }
          }
      }
      {
        \chemmacros_tikz_draw:x
          { \exp_not:V \l__chemmacros_newman_tikz_ring_tl }
          (0pt,0pt) circle (\fp_to_dim:N \l__chemmacros_newman_scale_fp * 15) ;
        \chemmacros_newman_back_node:nn  {30}  {#6}
        \chemmacros_newman_back_node:nn  {150} {#7}
        \chemmacros_newman_back_node:nn  {270} {#5}
        \chemmacros_newman_front_node:nn {90}  {#2}
        \chemmacros_newman_front_node:nn {210} {#3}
        \chemmacros_newman_front_node:nn {330} {#4}
    }
  }

% provide cartesian coordiantes from polar coordinates
% #1: fp variable for x
% #2: fp variable for y
% #3: angle
% #4: radius
\cs_new_protected:Npn \chemmacros_polar_to_cartesian:NNnn #1#2#3#4
  {
    \fp_set:Nn #1 { #4 * cos( #3 / 180 * pi ) }% x
    \fp_set:Nn #2 { #4 * sin( #3 / 180 * pi ) }% y
  }

% place back nodes
\cs_new_protected:Npn \chemmacros_newman_back_node:nn #1#2
  {
    \group_begin:
      \fp_add:Nn \l__chemmacros_newman_rel_angle_fp { #1 }
      \chemmacros_polar_to_cartesian:NNnn
        \l__chemmacros_newman_x_fp
        \l__chemmacros_newman_y_fp
        { \l__chemmacros_newman_rel_angle_fp }
        { \l__chemmacros_newman_scale_fp }
      \chemmacros_tikz_draw:x
        { \exp_not:V \l__chemmacros_newman_tikz_ring_tl }
        (
          15 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
          15 * \fp_to_dim:N \l__chemmacros_newman_y_fp
        )
        --
        (
          30 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
          30 * \fp_to_dim:N \l__chemmacros_newman_y_fp
        ) ;
      \chemmacros_polar_to_cartesian:NNnn
        \l__chemmacros_newman_x_fp
        \l__chemmacros_newman_y_fp
        { \l__chemmacros_newman_rel_angle_fp }
        { \l__chemmacros_newman_scale_fp }
      \chemmacros_tikz_node:x
        {
          chemmacros_newman_atom_back,
          anchor = -180 + \fp_to_int:N \l__chemmacros_newman_rel_angle_fp
        }
        at
        (
          31 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
          31 * \fp_to_dim:N \l__chemmacros_newman_y_fp
        )
        { #2 } ;
    \group_end:
  }
\cs_generate_variant:Nn \chemmacros_newman_back_node:nn {nf}

% place front nodes:
\cs_new_protected:Npn \chemmacros_newman_front_node:nn #1#2
  {
    \chemmacros_polar_to_cartesian:NNnn
      \l__chemmacros_newman_x_fp
      \l__chemmacros_newman_y_fp
      { #1 }
      { \l__chemmacros_newman_scale_fp }
    \chemmacros_tikz_draw:x
      { \exp_not:V \l__chemmacros_newman_tikz_ring_tl }
      (0pt,0pt) -- ++
      (
        30 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
        30 * \fp_to_dim:N \l__chemmacros_newman_y_fp
      ) ;
    \chemmacros_polar_to_cartesian:NNnn
      \l__chemmacros_newman_x_fp
      \l__chemmacros_newman_y_fp
      { #1 }
      { \l__chemmacros_newman_scale_fp }
    \chemmacros_tikz_node:x
      { chemmacros_newman_atom_front, anchor = -180 + #1 }
      at
      (
        31 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
        31 * \fp_to_dim:N \l__chemmacros_newman_y_fp
      )
      { #2 } ;
  }
\cs_generate_variant:Nn \chemmacros_newman_front_node:nn {nf}

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{orbital}{2020/11/29 drawing orbital shapes}

% \orbital[&lt;keyval&gt;]{&lt;type&gt;}
% variables:
\bool_new:N      \l__chemmacros_orbital_type_s_bool
\bool_new:N      \l__chemmacros_orbital_type_p_bool
\bool_new:N      \l__chemmacros_orbital_type_sp_bool
\bool_new:N      \l__chemmacros_orbital_type_sptwo_bool
\bool_new:N      \l__chemmacros_orbital_type_spthree_bool
\bool_new:N      \l__chemmacros_orbital_s_phase_bool
\bool_set_true:N \l__chemmacros_orbital_s_phase_bool
\bool_new:N      \l__chemmacros_orbital_p_phase_bool
\bool_set_true:N \l__chemmacros_orbital_p_phase_bool
\bool_new:N      \l__chemmacros_orbital_sp_phase_bool
\bool_set_true:N \l__chemmacros_orbital_sp_phase_bool
\bool_new:N      \l__chemmacros_orbital_sptwo_phase_bool
\bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool
\bool_new:N      \l__chemmacros_orbital_spthree_phase_bool
\bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool
\bool_new:N      \l__chemmacros_orbital_p_half_bool
\bool_new:N      \l__chemmacros_orbital_overlay_bool
\bool_new:N      \l__chemmacros_orbital_opacity_bool

\tl_new:N  \l__chemmacros_orbital_s_color_tl
\tl_set:Nn \l__chemmacros_orbital_s_color_tl {black}
\tl_new:N  \l__chemmacros_orbital_s_phase_color_tl
\tl_new:N  \l__chemmacros_orbital_p_color_tl
\tl_set:Nn \l__chemmacros_orbital_p_color_tl {black}
\tl_new:N  \l__chemmacros_orbital_p_pphase_color_tl
\tl_new:N  \l__chemmacros_orbital_p_mphase_color_tl
\tl_new:N  \l__chemmacros_orbital_sp_color_tl
\tl_set:Nn \l__chemmacros_orbital_sp_color_tl {black}
\tl_new:N  \l__chemmacros_orbital_sp_pphase_color_tl
\tl_new:N  \l__chemmacros_orbital_sp_mphase_color_tl
\tl_new:N  \l__chemmacros_orbital_sptwo_color_tl
\tl_set:Nn \l__chemmacros_orbital_sptwo_color_tl {black}
\tl_new:N  \l__chemmacros_orbital_sptwo_pphase_color_tl
\tl_new:N  \l__chemmacros_orbital_sptwo_mphase_color_tl
\tl_new:N  \l__chemmacros_orbital_spthree_color_tl
\tl_set:Nn \l__chemmacros_orbital_spthree_color_tl {black}
\tl_new:N  \l__chemmacros_orbital_spthree_pphase_color_tl
\tl_new:N  \l__chemmacros_orbital_spthree_mphase_color_tl
\tl_new:N  \l__chemmacros_orbital_s_scale_tl
\tl_set:Nn \l__chemmacros_orbital_s_scale_tl {1}
\tl_new:N  \l__chemmacros_orbital_p_scale_tl
\tl_set:Nn \l__chemmacros_orbital_p_scale_tl {1}
\tl_new:N  \l__chemmacros_orbital_sp_scale_tl
\tl_set:Nn \l__chemmacros_orbital_sp_scale_tl {1}
\tl_new:N  \l__chemmacros_orbital_sptwo_scale_tl
\tl_set:Nn \l__chemmacros_orbital_sptwo_scale_tl {1}
\tl_new:N  \l__chemmacros_orbital_spthree_scale_tl
\tl_set:Nn \l__chemmacros_orbital_spthree_scale_tl {1}

\fp_new:N  \l__chemmacros_orbital_angle_fp
\fp_set:Nn \l__chemmacros_orbital_angle_fp {90}
\fp_new:N  \l__chemmacros_orbital_opacity_fp
\fp_set:Nn \l__chemmacros_orbital_opacity_fp {0.5}

\cs_new:Npn \__chemmacros_orbital_options:
  {
    \__chemmacros_orbital_overlay: , \__chemmacros_orbital_opacity: ,
    inner~sep=0 , outer~sep=0 , line~width=.2pt ,
    rotate = { \fp_use:N \l__chemmacros_orbital_angle_fp - 90 } ,
    baseline ,
    minimum~size = 0
  }

\cs_new:Npn \__chemmacros_orbital_overlay:
  { \bool_if:NT \l__chemmacros_orbital_overlay_bool {overlay} }

\cs_new:Npn \__chemmacros_orbital_opacity:
  {
    \bool_if:NT \l__chemmacros_orbital_opacity_bool
      { opacity = { \fp_use:N \l__chemmacros_orbital_opacity_fp } }
  }

% --------------------------------------------------------------------------
% s-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_s:
  {
    \bool_set_true:N \l__chemmacros_orbital_type_s_bool
    \bool_set_false:N \l__chemmacros_orbital_type_p_bool
    \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
    \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
    \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
  }

\chemmacros_define_keys:nn {orbital/s}
  {
    phase .choice: ,
    phase / + .code:n =
      { \bool_set_true:N \l__chemmacros_orbital_s_phase_bool } ,
    phase / - .code:n =
      { \bool_set_false:N \l__chemmacros_orbital_s_phase_bool } ,
    scale .tl_set:N   = \l__chemmacros_orbital_s_scale_tl ,
    color .tl_set:N   = \l__chemmacros_orbital_s_color_tl
  }

\cs_new_protected:Npn \__chemmacros_orbital_s_draw:n #1
  {
    \chemmacros_set_keys:nn {orbital/s} {#1}
    \bool_if:NTF \l__chemmacros_orbital_s_phase_bool
      {
        \tl_if_in:NnTF \l__chemmacros_orbital_s_color_tl { ! }
          {
            \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
              { \tl_use:N \l__chemmacros_orbital_s_color_tl }
          }
          {
            \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
              { \tl_use:N \l__chemmacros_orbital_s_color_tl ! 90 }
          }
      }
      {
        \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
          { black ! 5 }
      }
    \chemmacros_tikz_picture:xn
      { \__chemmacros_orbital_options: }
      {
        \chemmacros_tikz_shade:x
          { ball~color = \exp_not:V \l__chemmacros_orbital_s_phase_color_tl }
          (0pt,0pt) circle (\exp_not:V \l__chemmacros_orbital_s_scale_tl * .6em) ;
      }
  }

% --------------------------------------------------------------------------
% p-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_p:
  {
    \bool_set_false:N \l__chemmacros_orbital_type_s_bool
    \bool_set_true:N  \l__chemmacros_orbital_type_p_bool
    \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
    \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
    \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
  }

\chemmacros_define_keys:nn {orbital/p}
  {
    phase .choice: ,
    phase / + .code:n =
      { \bool_set_true:N \l__chemmacros_orbital_p_phase_bool } ,
    phase / - .code:n =
      { \bool_set_false:N \l__chemmacros_orbital_p_phase_bool } ,
    scale .tl_set:N   = \l__chemmacros_orbital_p_scale_tl ,
    angle .fp_set:N   = \l__chemmacros_orbital_angle_fp ,
    color .tl_set:N   = \l__chemmacros_orbital_p_color_tl ,
    half  .bool_set:N = \l__chemmacros_orbital_p_half_bool ,
    half  .default:n  = true
  }

\cs_new_protected:Npn \__chemmacros_orbital_p_draw:n #1
  {
    \chemmacros_set_keys:nn {orbital/p} {#1}
    \bool_if:NTF \l__chemmacros_orbital_p_phase_bool
      {
        \tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! }
          {
            \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_p_color_tl }
          }
          {
            \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 }
          }
        \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
          { black ! 5 }
        
      }
      {
        \tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! }
          {
            \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_p_color_tl }
          }
          {
            \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 }
          }
        \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
          { black ! 5 }
      }
    \chemmacros_tikz_picture:xn
      { \__chemmacros_orbital_options: }
      {
        \chemmacros_tikz_shadedraw:x
          {
            draw = \exp_not:V \l__chemmacros_orbital_p_pphase_color_tl ,
            ball~color = \exp_not:V \l__chemmacros_orbital_p_pphase_color_tl
          }
          (0pt,0pt) .. controls ++
          (
            - \l__chemmacros_orbital_p_scale_tl * 2em ,
            \l__chemmacros_orbital_p_scale_tl * 2em
          )
          and ++
          (
            \l__chemmacros_orbital_p_scale_tl * 2em ,
            \l__chemmacros_orbital_p_scale_tl * 2em
          )
          .. (0pt,0pt);
        \bool_if:NF \l__chemmacros_orbital_p_half_bool
          {
            \chemmacros_tikz_shadedraw:x
              {
                draw = \exp_not:V \l__chemmacros_orbital_p_mphase_color_tl ,
                ball~color = \exp_not:V \l__chemmacros_orbital_p_mphase_color_tl
              }
              (0pt,0pt) .. controls ++
              (
                - \l__chemmacros_orbital_p_scale_tl * 2em ,
                - \l__chemmacros_orbital_p_scale_tl * 2em
              )
              and ++
              (
                \l__chemmacros_orbital_p_scale_tl * 2em ,
                - \l__chemmacros_orbital_p_scale_tl * 2em
              )
              .. (0pt,0pt);
          }
      }
  }

% --------------------------------------------------------------------------
% sp-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_sp:
  {
    \bool_set_false:N \l__chemmacros_orbital_type_s_bool
    \bool_set_false:N \l__chemmacros_orbital_type_p_bool
    \bool_set_true:N  \l__chemmacros_orbital_type_sp_bool
    \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
    \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
  }

\chemmacros_define_keys:nn {orbital/sp}
  {
    phase .choice: ,
    phase / + .code:n =
      { \bool_set_true:N \l__chemmacros_orbital_sp_phase_bool } ,
    phase / - .code:n =
      { \bool_set_false:N \l__chemmacros_orbital_sp_phase_bool } ,
    scale .tl_set:N   = \l__chemmacros_orbital_sp_scale_tl ,
    angle .fp_set:N   = \l__chemmacros_orbital_angle_fp ,
    color .tl_set:N   = \l__chemmacros_orbital_sp_color_tl
  }

\cs_new_protected:Npn \__chemmacros_orbital_sp_draw:n #1
  {
    \chemmacros_set_keys:nn {orbital/sp} {#1}
    \bool_if:NTF \l__chemmacros_orbital_sp_phase_bool
      {
        \tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! }
          {
            \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_sp_color_tl }
          }
          {
            \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 }
          }
        \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
          { black ! 5 }
        
      }
      {
        \tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! }
          {
            \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_sp_color_tl }
          }
          {
            \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 }
          }
        \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
          { black ! 5 }
      }
    \chemmacros_tikz_picture:xn
      { \__chemmacros_orbital_options: }
      {
        \chemmacros_tikz_shadedraw:x
          {
            draw = \exp_not:V \l__chemmacros_orbital_sp_pphase_color_tl ,
            ball~color = \exp_not:V \l__chemmacros_orbital_sp_pphase_color_tl
          }
          (0pt,0pt) .. controls ++
          (
            - \l__chemmacros_orbital_sp_scale_tl * 2em ,
            \l__chemmacros_orbital_sp_scale_tl * 2em
          )
          and ++
          (
            \l__chemmacros_orbital_sp_scale_tl * 2em ,
            \l__chemmacros_orbital_sp_scale_tl * 2em
          )
          .. (0pt,0pt);
        \chemmacros_tikz_shadedraw:x
          {
            draw = \exp_not:V \l__chemmacros_orbital_sp_mphase_color_tl ,
            ball~color = \exp_not:V \l__chemmacros_orbital_sp_mphase_color_tl
          }
          (0pt,0pt) .. controls ++
          (
            - \l__chemmacros_orbital_sp_scale_tl * .6em ,
            - \l__chemmacros_orbital_sp_scale_tl * .6em
          )
          and ++
          (
            \l__chemmacros_orbital_sp_scale_tl * .6em ,
            - \l__chemmacros_orbital_sp_scale_tl * .6em
          )
          .. (0pt,0pt);
      }
  }

% --------------------------------------------------------------------------
% sp2-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_sptwo:
  {
    \bool_set_false:N \l__chemmacros_orbital_type_s_bool
    \bool_set_false:N \l__chemmacros_orbital_type_p_bool
    \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
    \bool_set_true:N  \l__chemmacros_orbital_type_sptwo_bool
    \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
  }

\chemmacros_define_keys:nn {orbital/sp2}
  {
    phase .choice: ,
    phase / + .code:n =
      { \bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool } ,
    phase / - .code:n =
      { \bool_set_false:N \l__chemmacros_orbital_sptwo_phase_bool } ,
    scale .tl_set:N   = \l__chemmacros_orbital_sptwo_scale_tl ,
    angle .fp_set:N   = \l__chemmacros_orbital_angle_fp ,
    color .tl_set:N   = \l__chemmacros_orbital_sptwo_color_tl
  }

\cs_new_protected:Npn \__chemmacros_orbital_sptwo_draw:n #1
  {
    \chemmacros_set_keys:nn {orbital/sp2} {#1}
    \bool_if:NTF \l__chemmacros_orbital_sptwo_phase_bool
      {
        \tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! }
          {
            \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl }
          }
          {
            \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 }
          }
        \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
          { black ! 5 }
        
      }
      {
        \tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! }
          {
            \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl }
          }
          {
            \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 }
          }
        \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
          { black ! 5 }
      }
    \chemmacros_tikz_picture:xn
      { \__chemmacros_orbital_options: }
      {
        \chemmacros_tikz_shadedraw:x
          {
            draw = \exp_not:V \l__chemmacros_orbital_sptwo_pphase_color_tl ,
            ball~color = \exp_not:V \l__chemmacros_orbital_sptwo_pphase_color_tl
          }
          (0pt,0pt) .. controls ++
          (
            - \l__chemmacros_orbital_sptwo_scale_tl * 2em ,
            \l__chemmacros_orbital_sptwo_scale_tl * 2em
          )
          and ++
          (
            \l__chemmacros_orbital_sptwo_scale_tl * 2em ,
            \l__chemmacros_orbital_sptwo_scale_tl * 2em
          )
          .. (0pt,0pt);
        \chemmacros_tikz_shadedraw:x
          {
            draw = \exp_not:V \l__chemmacros_orbital_sptwo_mphase_color_tl ,
            ball~color = \exp_not:V \l__chemmacros_orbital_sptwo_mphase_color_tl
          }
          (0pt,0pt) .. controls ++
          (
            - \l__chemmacros_orbital_sptwo_scale_tl * .8em ,
            - \l__chemmacros_orbital_sptwo_scale_tl * .8em
          )
          and ++
          (
            \l__chemmacros_orbital_sptwo_scale_tl * .8em ,
            - \l__chemmacros_orbital_sptwo_scale_tl * .8em
          )
          .. (0pt,0pt);
      }
  }

% --------------------------------------------------------------------------
% sp3-orbitals
\cs_new_protected:Npn \__chemmacros_orbital_type_spthree:
  {
    \bool_set_false:N \l__chemmacros_orbital_type_s_bool
    \bool_set_false:N \l__chemmacros_orbital_type_p_bool
    \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
    \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
    \bool_set_true:N  \l__chemmacros_orbital_type_spthree_bool
  }

\chemmacros_define_keys:nn {orbital/sp3}
  {
    phase .choice: ,
    phase / + .code:n =
      { \bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool } ,
    phase / - .code:n =
     { \bool_set_false:N \l__chemmacros_orbital_spthree_phase_bool } ,
    scale .tl_set:N   = \l__chemmacros_orbital_spthree_scale_tl ,
    angle .fp_set:N   = \l__chemmacros_orbital_angle_fp ,
    color .tl_set:N   = \l__chemmacros_orbital_spthree_color_tl
  }

\cs_new_protected:Npn \__chemmacros_orbital_spthree_draw:n #1
  {
    \chemmacros_set_keys:nn {orbital/sp3} {#1}
    \bool_if:NTF \l__chemmacros_orbital_spthree_phase_bool
      {
        \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl {!}
          {
            \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_spthree_color_tl }
          }
          {
            \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 }
          }
        \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl {black!5}
      }
      {
        \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl {!}
          {
            \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_spthree_color_tl }
          }
          {
            \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
              { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 }
          }
        \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl {black!5}
      }
    \chemmacros_tikz_picture:xn
      { \__chemmacros_orbital_options: }
      {
        \chemmacros_tikz_shadedraw:x
          {
            draw = \exp_not:V \l__chemmacros_orbital_spthree_pphase_color_tl ,
            ball~color = \exp_not:V \l__chemmacros_orbital_spthree_pphase_color_tl
          }
          (0pt,0pt) .. controls ++
          (
            - \l__chemmacros_orbital_spthree_scale_tl * 2em ,
            \l__chemmacros_orbital_spthree_scale_tl * 2em
          )
          and ++
          (
            \l__chemmacros_orbital_spthree_scale_tl * 2em ,
            \l__chemmacros_orbital_spthree_scale_tl * 2em
          )
          .. (0pt,0pt);
        \chemmacros_tikz_shadedraw:x
          {
            draw = \exp_not:V \l__chemmacros_orbital_spthree_mphase_color_tl ,
            ball~color = \exp_not:V \l__chemmacros_orbital_spthree_mphase_color_tl
          }
          (0pt,0pt) .. controls ++
          (
            - \l__chemmacros_orbital_spthree_scale_tl * 1em ,
            - \l__chemmacros_orbital_spthree_scale_tl * 1em
          )
          and ++
          (
            \l__chemmacros_orbital_spthree_scale_tl * 1em ,
            - \l__chemmacros_orbital_spthree_scale_tl * 1em
          )
          .. (0pt,0pt);
      }
  }

% --------------------------------------------------------------------------
% main command
\chemmacros_define_keys:nn {orbital}
  {
    overlay .bool_set:N = \l__chemmacros_orbital_overlay_bool ,
    overlay .default:n  = true ,
    opacity .code:n     =
      {
        \fp_compare:nTF { #1 = 1 }
          { \bool_set_false:N \l__chemmacros_orbital_opacity_bool }
          { \bool_set_true:N \l__chemmacros_orbital_opacity_bool }
        \fp_set:Nn \l__chemmacros_orbital_opacity_fp {#1}
      }
  }

\chemmacros_define_keys:nn {orbital/type}
  {
    s   .code:n = { \__chemmacros_orbital_type_s: } ,
    p   .code:n = { \__chemmacros_orbital_type_p: } ,
    sp  .code:n = { \__chemmacros_orbital_type_sp: } ,
    sp2 .code:n = { \__chemmacros_orbital_type_sptwo: } ,
    sp3 .code:n = { \__chemmacros_orbital_type_spthree: }
  }

\cs_new_protected:Npn \chemmacros_orbital:n #1
  {
    \bool_if:NT \l__chemmacros_orbital_type_s_bool
      { \__chemmacros_orbital_s_draw:n {#1} }
    \bool_if:NT \l__chemmacros_orbital_type_p_bool
      { \__chemmacros_orbital_p_draw:n {#1} }
    \bool_if:NT \l__chemmacros_orbital_type_sp_bool
      { \__chemmacros_orbital_sp_draw:n {#1} }
    \bool_if:NT \l__chemmacros_orbital_type_sptwo_bool
      { \__chemmacros_orbital_sptwo_draw:n {#1} }
    \bool_if:NT \l__chemmacros_orbital_type_spthree_bool
      { \__chemmacros_orbital_spthree_draw:n {#1} }
  }

\NewDocumentCommand \orbital {om}
  {
    \group_begin:
      \chemmacros_set_keys:nn {orbital/type} {#2}
      \IfNoValueTF {#1}
        { \chemmacros_orbital:n {  } }
        { \chemmacros_orbital:n {#1} }
    \group_end:
  }
% --------------------------------------------------------------------------  
\ChemModuleEnd
\ChemModule{polymers}{2020/11/29 polymers}

% --------------------------------------------------------------------------
% copolymers
\NewChemIUPAC \copolymer { \textit {co} }
\LetChemIUPAC \co \copolymer

\NewChemIUPAC \statistical { \textit {stat} }
\LetChemIUPAC \stat \statistical

\NewChemIUPAC \random { \textit {ran} }
\LetChemIUPAC \ran \random

\NewChemIUPAC \alternating { \textit {alt} }
\LetChemIUPAC \alt \alternating

\NewChemIUPAC \periodic { \textit {per} }
\LetChemIUPAC \per \periodic

\NewChemIUPAC \block { \textit {block} }
\NewChemIUPAC \graft { \textit {graft} }

% --------------------------------------------------------------------------
% non-linear (co)polymers
\NewChemIUPAC \blend { \textit {blend} }
\NewChemIUPAC \comb { \textit {comb} }

\NewChemIUPAC \complex { \textit {compl} }
\LetChemIUPAC \compl \complex

\NewChemIUPAC \cyclic { \textit {cyclo} }
\LetChemIUPAC \cyclo \cyclic

\NewChemIUPAC \branch { \textit {branch} }
\NewChemIUPAC \network { \textit {net} }
\LetChemIUPAC \net \network

\NewChemIUPAC \ipnetwork { \textit {ipn} }
\LetChemIUPAC \ipn \ipnetwork

\NewChemIUPAC \sipnetwork { \textit {sipn} }
\LetChemIUPAC \sipn \sipnetwork

\NewChemIUPAC \star { \textit {star} }

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

\tl_new:N \l__chemmacros_polymer_delimiter_left_tl
\tl_new:N \l__chemmacros_polymer_delimiter_right_tl

\tl_new:N \l__chemmacros_polymer_subscript_tl
\tl_new:N \l__chemmacros_polymer_superscript_tl

\dim_new:N \l__chemmacros_polymer_delimiter_height_dim
\dim_new:N \l__chemmacros_polymer_delimiter_depth_dim

\cs_new_protected:Npn \__chemmacros_set_polymer_delimiters:NN #1#2
  {
    \tl_set:Nn \l__chemmacros_polymer_delimiter_left_tl  {#1}
    \tl_set:Nn \l__chemmacros_polymer_delimiter_right_tl {#2}
  }

% #1: height
% #2: depth
% #3: opening node
% #4: closing node
% #5: subscript
% #6: superscript 
\cs_new_protected:Npn \chemmacros_make_polymer_braces:nnnnnn #1#2#3#4#5#6
  {
    \dim_set:Nn \l__chemmacros_polymer_delimiter_height_dim { (#1+#2)/2 }
    \dim_set:Nn \l__chemmacros_polymer_delimiter_depth_dim  { (#1-#2)/2 }
    \chemmacros_tikz_picture:nn {remember~ picture, overlay }
      {
        \chemmacros_tikz_node:n
          { at = (#3) , yshift = \l__chemmacros_polymer_delimiter_depth_dim }
          {
            \c_math_toggle_token
              \tex_left:D \l__chemmacros_polymer_delimiter_left_tl
              \tex_vrule:D
                height \l__chemmacros_polymer_delimiter_height_dim
                depth \l__chemmacros_polymer_delimiter_height_dim
                width \c_zero_dim
              \tex_right:D .
            \c_math_toggle_token
          } ;
        \chemmacros_tikz_node:n
          { at = (#4) , yshift = \l__chemmacros_polymer_delimiter_depth_dim }
          {
            \c_math_toggle_token
              \tex_left:D .
              \tex_vrule:D
                height \l__chemmacros_polymer_delimiter_height_dim
                depth \l__chemmacros_polymer_delimiter_height_dim
                width \c_zero_dim
              \tex_right:D \l__chemmacros_polymer_delimiter_right_tl
              \c_math_subscript_token
                { \hbox_overlap_right:n { \smash {#5} } }
              \c_math_superscript_token
                { \hbox_overlap_right:n { \smash {#6} } }
            \c_math_toggle_token
          } ;
      }
  }
\cs_generate_variant:Nn \chemmacros_make_polymer_braces:nnnnnn {nnnnVV}

\chemmacros_define_keys:nn {polymers}
  {
    delimiters  .code:n = \__chemmacros_set_polymer_delimiters:NN #1 ,
    delimiters  .initial:n = [] ,
    superscript .tl_set:N = \l__chemmacros_polymer_superscript_tl ,
    subscript   .tl_set:N = \l__chemmacros_polymer_subscript_tl ,
    subscript   .initial:n = $n$
  }

\NewDocumentCommand \makepolymerdelims {O{}momm}
  {
    \group_begin:
      \chemmacros_set_keys:nn {polymers} {#1}
      \IfNoValueTF {#3}
        {
          \chemmacros_make_polymer_braces:nnnnVV {#2} {#2} {#4} {#5}
            \l__chemmacros_polymer_subscript_tl
            \l__chemmacros_polymer_superscript_tl
        }
        {
          \chemmacros_make_polymer_braces:nnnnVV {#2} {#3} {#4} {#5}
            \l__chemmacros_polymer_subscript_tl
            \l__chemmacros_polymer_superscript_tl
        }
    \group_end:
  }
  
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{reactions}{2022/03/11 reaction environments}

\newcounter {reaction}

\hook_gput_code:nnn {package/hyperref/after} {chemmacros}
  {
    \cs_if_exist:NTF \chapter
      { \cs_set:Npn \theHreaction { \theHchapter . \thereaction } }
      { \cs_set:Npn \theHreaction { \theHsection . \thereaction } }
  }

\bool_new:N \l__chemmacros_reactions_counter_bool
\bool_new:N \l__chemmacros_reactions_tocbasic_bool

\cs_new_eq:NN \l@reaction \l@figure
\cs_if_exist:NT \KOMAClassName
  { \bool_set_true:N \l__chemmacros_reactions_tocbasic_bool }

\tl_new:N \g__chemmacros_reaction_description_tl
\tl_new:N \l__chemmacros_reactions_tag_open_tl
\tl_new:N \l__chemmacros_reactions_tag_close_tl
\tl_new:N \l__chemmacros_reactions_before_tag_tl
\tl_new:N \l__chemmacros_reaction_lorname_tl
\tl_new:N \reactionlistname
\tl_new:N \reactionautorefname
\tl_new:N \l__chemmacros_reactions_args_tl

% --------------------------------------------------------------------------
\RequirePackage{mathtools}
% redefine mathtools' command \MT_define_tagform:nwnn to ensure we add an
% entry to the list of reactions even if the user redefines the reaction tag
% this should probably be done via patching...

\cs_new_protected:Npn \__chemmacros_record_for_lor:nnnnn #1#2#3#4#5
  {
    \tl_if_eq:nnT {#1} {reaction}
      {
        \group_begin:
          % we need to prevent \Hy@make@anchor from being written to the lor
          % file:
          \bool_if:NT \l__chemmacros_hyperref_bool
            { \cs_set:Npn \Hy@make@anchor {} }
          \addcontentsline {lor} {reaction}
            {
              \tl_use:N \l__chemmacros_reaction_lorname_tl
              \tl_use:N \c_space_tl
              #2 #3 #4 #5
              \tl_use:N \g__chemmacros_reaction_description_tl
            }
          \tl_gclear:N \g__chemmacros_reaction_description_tl
        \group_end:
      }
  }

\hook_gput_code:nnn {package/mathtools/after} {chemmacros}
  {
    \cs_set_protected:Npn \MT_define_tagform:nwnn #1[#2]#3#4
      {
        \@namedef{MT_tagform_#1:n}##1
          {
            % this is the original part:
            \maketag@@@{#3\ignorespaces#2{##1}\unskip\@@italiccorr#4}
            % this is added (but disturbs hyperref):
            \__chemmacros_record_for_lor:nnnnn
              {#1} {#3} {#2} {##1} {#4}
          }
      }
  }

% --------------------------------------------------------------------------
% create new tagform
\newtagform {reaction}
  [\l__chemmacros_reactions_before_tag_tl]
  {\l__chemmacros_reactions_tag_open_tl}
  {\l__chemmacros_reactions_tag_close_tl}

% --------------------------------------------------------------------------
\cs_new_protected:Npn \chemmacros_add_reaction_description:n #1
  {
    \tl_if_blank:nF {#1}
      { \tl_gset:Nn \g__chemmacros_reaction_description_tl {:~#1} }
  }

\NewDocumentCommand \AddRxnDesc {m}
  { \chemmacros_add_reaction_description:n {#1} }

% --------------------------------------------------------------------------
% define \listofreactions
\cs_new_protected:Npn \__chemmacros_reaction_heading:n #1 {#1}
\cs_generate_variant:Nn \__chemmacros_reaction_heading:n {V}

\cs_new_protected:Npn \listofreactions
  {
    \__chemmacros_reaction_heading:V \reactionlistname
    \@starttoc {lor}
  }

\hook_gput_code:nnn {package/tocbasic/after} {chemmacros}
  {
    \addtotoclist [float] {lor}
    \cs_set_protected:Npn \listofreactions { \listoftoc {lor} }
    \cs_new:Npn \listoflorname { \reactionlistname }
  }

% --------------------------------------------------------------------------  
% cleveref:
\ChemCleverefSupport {reaction}
  { \chemmacros_translate:n {reaction} }
  [ \chemmacros_translate:n {Reaction} ]
  { \chemmacros_translate:n {reactions} }
  [ \chemmacros_translate:n {Reactions} ]

\hook_gput_code:nnn {package/cleveref/after} {chemmacros}
  {
    \creflabelformat {reaction}
      {
        \l__chemmacros_reactions_tag_open_tl
        #2 #1 #3
        \l__chemmacros_reactions_tag_close_tl
      }
  }

% fancyref:
\hook_gput_code:nnn {package/fancyref/after} {chemmacros}
  {
    \cs_set:Npn \fancyrefrctlabelprefix {rct}
    \cs_set:Npn \frefrctname { \chemmacros_translate:n {reaction} }
    \cs_set:Npn \Frefrctname { \chemmacros_translate:n {Reaction} }
    \frefformat {vario} { \fancyrefrctlabelprefix }
      {
        \frefrctname \fancyrefdefaultspacing
        \textup {
          \l__chemmacros_reactions_tag_open_tl
          #1
          \l__chemmacros_reactions_tag_close_tl
        }
        #3
      }
    \Frefformat {vario} { \fancyrefrctlabelprefix }
      {
        \Frefrctname \fancyrefdefaultspacing
        \textup {
          \l__chemmacros_reactions_tag_open_tl
          #1
          \l__chemmacros_reactions_tag_close_tl
        }
        #3
      }
    \frefformat {plain} { \fancyrefrctlabelprefix }
      { \frefrctname \fancyrefdefaultspacing #1 }
    \Frefformat {plain} { \fancyrefrctlabelprefix }
      { \Frefrctname \fancyrefdefaultspacing #1 }
  }

% --------------------------------------------------------------------------
% begin and end reaction environments: switch to reaction counter:
\cs_new_protected:Npn \__chemmacros_begin_reaction:
  {
    \bool_if:NT \l__chemmacros_reactions_counter_bool
      {
        \chemmacros_patch_cmd:Nnn \thereaction {reaction} {equation}
        \cs_set_eq:NN \r@equation \r@reaction
        \cs_set_eq:NN \p@equation \p@reaction
        \cs_set_eq:NN \c@equation \c@reaction
        \cs_set_eq:NN \theequation \thereaction
        \chemmacros_if_package_loaded:nT {cleveref}
          { \crefalias {equation} {reaction} }
        % this only works if nobody steps counters inside reactions:
        \bool_if:NT \l__chemmacros_hyperref_bool
          {
            \chemmacros_patch_cmd:Nnn \hyper@refstepcounter
              { \This@name }
              { \This@name {reaction} \@gobble }
            \chemmacros_patch_cmd:Nnn \hyper@refstepcounter
              { \hyper@makecurrent }
              { \hyper@makecurrent {reaction} \@gobble }
          }
        \usetagform {reaction}
      }
  }

\cs_new_protected:Npn \__chemmacros_end_reaction:
  { }

% --------------------------------------------------------------------------
\cs_new_protected:Npn \__chemmacros_reactions_build_args:n #1
  { \tl_put_right:Nn \l__chemmacros_reactions_args_tl { {## #1} } }

\cs_new_protected:Npn \chemmacros_define_reaction:nnn #1#2#3
  {
    \tl_clear:N \l__chemmacros_reactions_args_tl
    \int_compare:nNnT {#3+0} &gt; {0}
      { \int_step_function:nnnN {2} {1} {#3+1} \__chemmacros_reactions_build_args:n }
    \__chemmacros_declare_reaction_env:nnnV {#1} {#2} {#3} \l__chemmacros_reactions_args_tl
  }

% #1: chem
% #2: math
% #3: args number
% #4: argument list ({#2}{#3}...)
\cs_new_protected:Npn \__chemmacros_declare_reaction_env:nnnn #1#2#3#4
  {
    \exp_args:Nnx \DeclareDocumentEnvironment {#1}
      { \int_compare:nT { #3+0 = 0 } {!} O{} \prg_replicate:nn {#3+0} {m} }
      {
        \chemmacros_add_reaction_description:n {##1}
        \__chemmacros_begin_reaction:
        \__chemmacros_reaction_read:nnw {#2} {#4}
      }
      {
        \__chemmacros_end_reaction:
        \ignorespacesafterend
      }
  }
\cs_generate_variant:Nn \__chemmacros_declare_reaction_env:nnnn {nnnV}

\cs_new_protected:Npn \__chemmacros_reaction_read:nnw #1#2#3 \end
  {
    \tl_clear:N \l__chemmacros_tmpa_tl
    \seq_clear:N \l__chemmacros_tmpc_seq
    \seq_set_split:Nnn \l__chemmacros_tmpa_seq {\\} {#3}
    \int_set:Nn \l__chemmacros_tmpa_int
      { \seq_count:N \l__chemmacros_tmpa_seq }
    \int_zero:N \l__chemmacros_tmpb_int
    \seq_map_inline:Nn \l__chemmacros_tmpa_seq
      {
        \int_incr:N \l__chemmacros_tmpb_int
        \seq_clear:N \l__chemmacros_tmpc_seq
        \seq_set_split:Nnn \l__chemmacros_tmpb_seq {&amp;} {##1}
        \seq_map_inline:Nn \l__chemmacros_tmpb_seq
          {
            \seq_put_right:Nn \l__chemmacros_tmpc_seq
              { \chemmacros_reaction:n {####1} }
          }
        \tl_put_right:Nx \l__chemmacros_tmpa_tl
          { \seq_use:Nn \l__chemmacros_tmpc_seq {&amp;} }
        \int_compare:nF
          { \l__chemmacros_tmpa_int = \l__chemmacros_tmpb_int }
          { \tl_put_right:Nn \l__chemmacros_tmpa_tl {\\} }
      }
    \__chemmacros_reaction_write:nnV {#1} {#2} \l__chemmacros_tmpa_tl
    \end
  }

\cs_new_protected:Npn \__chemmacros_reaction_write:nnn #1#2#3
  {
    \begin{#1}#2
      #3
    \end{#1}
  }
\cs_generate_variant:Nn \__chemmacros_reaction_write:nnn {nnV}

\chemmacros_define_keys:nn {reactions}
  {
    list-name        .tl_set:N   = \reactionlistname ,
    list-name        .initial:n  = \chemmacros_translate:n {list-of-reactions} ,
    autoref-name     .tl_set:N   = \reactionautorefname ,
    autoref-name     .initial:n  = \chemmacros_translate:n {Reaction} ,
    list-entry       .tl_set:N   = \l__chemmacros_reaction_lorname_tl ,
    list-entry       .initial:n  = \chemmacros_translate:n {Reaction} ,
    list-heading-cmd .cs_set:Np  = \__chemmacros_reaction_heading:n #1 ,
    tocbasic         .code:n     = \chemmacros_deprecate_option: ,
    own-counter      .bool_set:N = \l__chemmacros_reactions_counter_bool ,
    own-counter      .initial:n  = true ,
    tag-open         .tl_set:N   = \l__chemmacros_reactions_tag_open_tl ,
    tag-open         .initial:n  = \{ ,
    tag-close        .tl_set:N   = \l__chemmacros_reactions_tag_close_tl ,
    tag-close        .initial:n  = \} ,
    before-tag       .tl_set:N   = \l__chemmacros_reactions_before_tag_tl
  }

\cs_if_exist:NTF \chapter
  { \chemmacros_set_keys:nn {reactions} { list-heading-cmd = \chapter* {#1} } }
  { \chemmacros_set_keys:nn {reactions} { list-heading-cmd = \section* {#1} } }

\NewChemMacroset* {Reaction} {mO{}m}
  { \chemmacros_define_reaction:nnn {#1} {#3} {#2} }

\NewChemReaction {reaction}   {equation}
\NewChemReaction {reaction*}  {equation*}
\NewChemReaction {reactions}  {align}
\NewChemReaction {reactions*} {align*}
  
% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{redox}{2022/01/29 oxidation numbers, redox reactions}

\RequirePackage{mathtools,relsize}

\msg_new:nnn {chemmacros} {redox}
  { \token_to_str:N #1 \c_space_tl : ~ #2 ~ \msg_line_context: . }


% --------------------------------------------------------------------------
% oxidation numbers
% \ox{&lt;number&gt;,&lt;atom&gt;}
\bool_new:N \l__chemmacros_ox_sign_bool
\bool_new:N \l__chemmacros_ox_integer_bool
\bool_new:N \l__chemmacros_ox_explicit_sign_bool
\bool_new:N \l__chemmacros_ox_explicit_zero_sign_bool
\bool_new:N \l__chemmacros_ox_format_roman_bool
\bool_new:N \l__chemmacros_ox_decimal_marker_comma_bool
\bool_new:N \l__chemmacros_ox_parse_bool
\bool_new:N \l__chemmacros_ox_side_bool
\bool_new:N \l__chemmacros_ox_super_bool
\bool_new:N \l__chemmacros_ox_top_bool
\bool_new:N \l__chemmacros_ox_align_center_bool

\tl_new:N \l__chemmacros_ox_format_tl

\int_new:N \l__chemmacros_ox_number_int
\fp_new:N  \l__chemmacros_ox_number_fp

\cs_new_protected:Npn \__chemmacros_ox_format:n #1
  { { \l__chemmacros_ox_format_tl {#1} } }

\cs_new_protected:Npn \__chemmacros_ox_process_number:n #1
  {
    \bool_if:NTF \l__chemmacros_ox_parse_bool
      {
        \tl_if_in:nnTF {#1} { / }
          { \__chemmacros_ox_fraction:w #1 \q_stop }
          {
            \__chemmacros_ox_sign:n  {#1}
            \__chemmacros_ox_value:n {#1}
          }
      }
      {#1}
  }

\cs_new_protected:Npn \__chemmacros_ox_fraction:w #1/#2 \q_stop
  {
    \group_begin:
      \bool_set_false:N \l__chemmacros_ox_format_roman_bool
      \__chemmacros_ox_sign:n {#1}
      \bool_if:NTF \l__chemmacros_ox_side_bool
        { \chemmacros_ox_text_frac:nn }
        { \chemmacros_ox_super_frac:nn }
        { \__chemmacros_ox_value:n {#1} }
        {#2}
    \group_end:
  }

\cs_new_protected:Npn \__chemmacros_ox_sign:n #1
  {
    \bool_lazy_and:nnT
      { \fp_compare_p:n { #1 &gt; 0 } }
      { \l__chemmacros_ox_explicit_sign_bool }
      { \c_math_toggle_token + \c_math_toggle_token }
    \bool_lazy_all:nT
      {
        { \fp_compare_p:n { #1 = 0 } }
        { \l__chemmacros_ox_explicit_sign_bool }
        { \l__chemmacros_ox_explicit_zero_sign_bool }
      }
      { \c_math_toggle_token \pm \c_math_toggle_token }
    \fp_compare:nT { #1 &lt; 0 }
      { \c_math_toggle_token - \c_math_toggle_token }
  }

\cs_new_protected:Npn \__chemmacros_ox_value:n #1
  {
    \fp_set:Nn \l__chemmacros_ox_number_fp { abs(#1) }
    \__chemmacros_ox_is_integer:n { \l__chemmacros_ox_number_fp }
    \bool_if:NTF \l__chemmacros_ox_format_roman_bool
      { \__chemmacros_fp_to_Roman:n { \l__chemmacros_ox_number_fp } }
      {
        \bool_if:NTF \l__chemmacros_ox_integer_bool
          {
            \c_math_toggle_token
              \__chemmacros_fp_to_arabic:n { \l__chemmacros_ox_number_fp }
            \c_math_toggle_token
          }
          {
            \c_math_toggle_token
              \fp_use:N \l__chemmacros_ox_number_fp
            \c_math_toggle_token
          }
      }
  }

\cs_new_protected:Npn \__chemmacros_ox_is_integer:n #1
  {
    \fp_compare:nNnTF {#1} = { round((#1) + 1 , 0 ) - 1 }
      { \bool_set_true:N \l__chemmacros_ox_integer_bool }
      {
        \bool_set_false:N \l__chemmacros_ox_integer_bool
        \bool_set_false:N \l__chemmacros_ox_format_roman_bool
      }
  }

\cs_new_protected:Npn \__chemmacros_fp_to_Roman:n #1
  {
    \group_begin:
      \fp_compare:nNnTF {#1} = { 0 }
        {0}
        { \int_to_Roman:n { \fp_to_int:n {#1} } }
    \group_end:
  }

\cs_new_protected:Npn \__chemmacros_fp_to_arabic:n #1
  {
    \group_begin:
      \bool_if:NTF \l__chemmacros_ox_decimal_marker_comma_bool
        {
          \tl_set:Nx \l__chemmacros_tmpa_tl { \fp_to_decimal:n {#1} }
          \tl_replace_once:Nnn \l__chemmacros_tmpa_tl {.} { {,} }
          \tl_use:N \l__chemmacros_tmpa_tl
        }
        { \fp_to_decimal:n {#1} }
    \group_end:
  }

\tl_new:N \l__chemmacros_ox_side_connect_tl

\cs_new_protected:Npn \__chemmacros_ox_write:nn #1#2
  {
    \tl_if_blank:nT {#1}
      { \msg_error:nnn {chemmacros} {redox} {\ox} {oxidation~number~missing} }
    \tl_if_blank:nT {#2}
      { \msg_error:nnn {chemmacros} {redox} {\ox} {oxidation-atom~missing} }
    \hbox_set:Nn \l__chemmacros_tmpa_box
      {
        \chemmacros_text:n
          {
            \__chemmacros_ox_format:n
              { \relsize {-3} \__chemmacros_ox_process_number:n {#1} }
          }
      }
    \hbox_set:Nn \l__chemmacros_tmpb_box { \chemmacros_formula:n {#2} }
    \chemmacros_math:n
      {
        \bool_if:NT \l__chemmacros_ox_super_bool
          {
            \box_use:N \l__chemmacros_tmpb_box
            \c_math_superscript_token { \box_use:N \l__chemmacros_tmpa_box }
          }
        \bool_if:NT \l__chemmacros_ox_side_bool
          {
            \chemmacros_text:n
              {
                \box_use:N \l__chemmacros_tmpb_box
                \tl_use:N \l__chemmacros_ox_side_connect_tl
                (
                  \__chemmacros_ox_format:n
                    { \__chemmacros_ox_process_number:n {#1} }
                )
              }
          }
        \bool_if:NT \l__chemmacros_ox_top_bool
          {
            \bool_if:NF \l__chemmacros_ox_align_center_bool
              { 
                \hbox_set_to_wd:Nnn \l__chemmacros_tmpa_box
                  { \box_wd:N \l__chemmacros_tmpb_box }
                  { \rlap { \hbox_unpack:N \l__chemmacros_tmpa_box } \hfil }
              }
            \overset
              {
                \bool_if:NTF \l__chemmacros_ox_align_center_bool
                  { \clap }
                  { \use:n }
                { \box_use:N \l__chemmacros_tmpa_box }
              }
              { \box_use:N \l__chemmacros_tmpb_box }
          }
      }
  }

\cs_new_protected:Npn \__chemmacros_ox_pos_top:
  {
    \bool_set_true:N  \l__chemmacros_ox_top_bool
    \bool_set_false:N \l__chemmacros_ox_super_bool
    \bool_set_false:N \l__chemmacros_ox_side_bool
  }

\cs_new_protected:Npn \__chemmacros_ox_pos_super:
  {
    \bool_set_false:N \l__chemmacros_ox_top_bool
    \bool_set_true:N  \l__chemmacros_ox_super_bool
    \bool_set_false:N \l__chemmacros_ox_side_bool
  }

\cs_new_protected:Npn \__chemmacros_ox_pos_side:
  {
    \bool_set_false:N \l__chemmacros_ox_top_bool
    \bool_set_false:N \l__chemmacros_ox_super_bool
    \bool_set_true:N  \l__chemmacros_ox_side_bool
  }

\chemmacros_define_keys:nn {redox}
  {
    pos            .choice: ,
    pos / top      .code:n     = \__chemmacros_ox_pos_top: ,
    pos / super    .code:n     = \__chemmacros_ox_pos_super: ,
    pos / side     .code:n     = \__chemmacros_ox_pos_side: ,
    pos            .initial:n  = super ,
    side-connect   .tl_set:N   = \l__chemmacros_ox_side_connect_tl ,
    side-connect   .initial:n  = \, ,
    text-frac      .code:n     =
      \cs_set_protected:Npn \chemmacros_ox_text_frac:nn ##1##2 {#1} ,
    text-frac      .initial:n  = \chemfrac[text]{#1}{#2} ,
    super-frac     .code:n     =
      \cs_set_protected:Npn \chemmacros_ox_super_frac:nn ##1##2 {#1} ,
    super-frac     .initial:n  = \chemfrac[superscript]{#1}{#2} ,
    roman          .bool_set:N = \l__chemmacros_ox_format_roman_bool ,
    roman          .default:n  = true ,
    roman          .initial:n  = true ,
    parse          .bool_set:N = \l__chemmacros_ox_parse_bool ,
    parse          .default:n  = true ,
    parse          .initial:n  = true ,
    explicit-sign  .bool_set:N = \l__chemmacros_ox_explicit_sign_bool ,
    explicit-sign  .default:n  = true ,
    decimal-marker .choice: ,
    decimal-marker / comma .code:n =
      { \bool_set_true:N \l__chemmacros_ox_decimal_marker_comma_bool } ,
    decimal-marker / point .code:n =
      { \bool_set_false:N \l__chemmacros_ox_decimal_marker_comma_bool } ,
    decimal-marker .initial:n = point ,
    align          .choice: ,
    align / center .code:n    =
      \bool_set_true:N \l__chemmacros_ox_align_center_bool ,
    align / right  .code:n    =
      \bool_set_false:N \l__chemmacros_ox_align_center_bool ,
    align          .initial:n = center ,
    explicit-zero-sign .bool_set:N = \l__chemmacros_ox_explicit_zero_sign_bool ,
    explicit-zero-sign .default:n  = true ,
    format .tl_set:N = \l__chemmacros_ox_format_tl
  }


% \ox[&lt;keyval&gt;]{&lt;num&gt;,&lt;atom&gt;}
% \ox*[&lt;keyval&gt;]{&lt;num&gt;,&lt;atom&gt;} =&gt; always number on the top
\cs_new_protected:Npn \chemmacros_ox:nnnn #1#2#3#4
  {
    \group_begin:
      \chemmacros_set_keys:nn {redox} {#2}
      \tl_if_blank:nF {#1} { \__chemmacros_ox_pos_top: }
      \__chemmacros_ox_write:nn {#3} {#4}
    \group_end:
  }

\NewDocumentCommand \ox { sO{}&gt;{\SplitArgument{1}{,}}m }
  {
    \IfBooleanTF {#1}
      { \chemmacros_ox:nnnn {#1} {#2} #3 }
      { \chemmacros_ox:nnnn {  } {#2} #3 }
  }

% ---------------------------------------------------------------------------
% redox reactions
\tl_new:N   \l__chemmacros_redox_begin_tl
\tl_new:N   \l__chemmacros_redox_end_tl
\tl_new:N   \l__chemmacros_redox_tikz_tl
\tl_new:N   \l__chemmacros_redox_shift_tl
\tl_new:N   \l__chemmacros_redox_anchor_tl
\tl_new:N   \l__chemmacros_redox_side_tl

\fp_new:N   \l__chemmacros_redox_shift_fp

\dim_new:N  \l__chemmacros_redox_sep_dim
\dim_new:N  \l__chemmacros_redox_sep_default_dim
\dim_set:Nn \l__chemmacros_redox_sep_default_dim {.2em}
\dim_new:N  \l__chemmacros_redox_dist_dim
\dim_set:Nn \l__chemmacros_redox_dist_dim {.6em}

% place and name nodes:
% \OX{&lt;name&gt;,&lt;atom&gt;}
\NewDocumentCommand \OX { &gt;{\SplitArgument{1}{,}}m }
  { \chemmacros_redox_partner:nn #1 }

% TODO: add option to make `#2' be parsed as chem formula
\cs_new_protected:Npn \chemmacros_redox_partner:nn #1#2
  {
    \legacy_if:nTF {measuring@}
      {
        \group_begin:
          \tikz[baseline=(#1.base)] { \node [inner~sep=0pt] (#1) {#2} ; }
        \group_end:
      }
      {
        \tl_if_blank:nT {#1}
          { \msg_error:nnnn {chemmacros} {redox} {\OX} {node~name~missing} }
        \tl_if_blank:nT {#2}
          { \msg_error:nnnn {chemmacros} {redox} {\OX} {atom~missing} }
        \tikz[baseline=(#1.base),remember~picture]
          { \node [inner~sep=0pt] (#1) {#2} ; }
      }
  }

\cs_new_protected:Npn \__chemmacros_redox_coordinates:nn #1#2
  {
    \tl_set:Nn \l__chemmacros_redox_begin_tl {#1}
    \tl_set:Nn \l__chemmacros_redox_end_tl   {#2}
  }

\cs_new_protected:Npn \chemmacros_redox:nnnnn #1#2#3#4#5
  {
    \tl_clear:N \l__chemmacros_redox_begin_tl
    \tl_clear:N \l__chemmacros_redox_end_tl
    \tl_clear:N \l__chemmacros_redox_tikz_tl
    \__chemmacros_redox_coordinates:nn {#1} {#2}
    \tl_if_blank:nF {#3}
      { \tl_set:Nn \l__chemmacros_redox_tikz_tl {#3} }
    \tl_if_blank:nTF {#4}
      {
        \fp_set:Nn \l__chemmacros_redox_shift_fp  {1}
        \tl_set:Nn \l__chemmacros_redox_anchor_tl {above}
        \tl_set:Nn \l__chemmacros_redox_side_tl   {north}
        \dim_set_eq:NN
          \l__chemmacros_redox_sep_dim
          \l__chemmacros_redox_sep_default_dim
      }
      {
        \fp_compare:nNnTF {#4} &lt; {0}
          {
            \tl_set:Nn \l__chemmacros_redox_anchor_tl {below}
            \tl_set:Nn \l__chemmacros_redox_side_tl   {south}
            \exp_args:NNo \dim_set:Nn \l__chemmacros_redox_sep_dim
              { - \l__chemmacros_redox_sep_default_dim }
          }
          {
            \tl_set:Nn \l__chemmacros_redox_anchor_tl {above}
            \tl_set:Nn \l__chemmacros_redox_side_tl   {north}
            \dim_set_eq:NN
              \l__chemmacros_redox_sep_dim
              \l__chemmacros_redox_sep_default_dim
          }
        \fp_set:Nn \l__chemmacros_redox_shift_fp {#4}
      }
      \tl_set:Nx \l__chemmacros_redox_shift_tl
        { \fp_to_decimal:N \l__chemmacros_redox_shift_fp }
    \tikz[remember~picture,overlay]
      {
        \chemmacros_tikz_draw:x { \exp_not:V \l__chemmacros_redox_tikz_tl }
        ($
          (\l__chemmacros_redox_begin_tl .
          \l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim)
        $)
        -- 
        ++(0,\l__chemmacros_redox_shift_tl * \l__chemmacros_redox_dist_dim) -|
        node [pos=.25,\l__chemmacros_redox_anchor_tl] { {#5} }
        ($
          (\l__chemmacros_redox_end_tl .
          \l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim)
        $) ;
      }
  }

\NewDocumentCommand \redox { &gt;{\SplitArgument{1}{,}}r()oom }
  {
    \IfNoValueT {#1}
      {
        \msg_error:nnnn {chemmacros} {redox} {\redox}
          {You~need~to~specify~coordinates}
      }
    \IfNoValueTF {#2}
      { \chemmacros_redox:nnnnn #1 { } { } {#4} }
      {
        \IfNoValueTF {#3}
          { \chemmacros_redox:nnnnn #1 {#2} {  } {#4} }
          { \chemmacros_redox:nnnnn #1 {#2} {#3} {#4} }
      }
  }

% redox-keys
\chemmacros_define_keys:nn {redox}
  {
    dist .dim_set:N = \l__chemmacros_redox_dist_dim ,
    dist .initial:n = {.6em} ,
    sep  .dim_set:N = \l__chemmacros_redox_sep_default_dim ,
    sep  .initial:n = {.2em}
  }

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{xfrac}{2020/11/29 use xfrac package with chemmacros}

\RequirePackage{xfrac}

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

% #1: type
% #2: numerator
% #3: denominator
\cs_new_protected:Npn \chemmacros_frac:nnn #1#2#3
  {
    \IfInstanceExistTF {xfrac} {chemmacros-frac-\f@family-#1}
      { \sfrac [chemmacros-frac-\f@family-#1] {#2} {#3} }
      { \sfrac [chemmacros-frac-default-#1]{#2} {#3} }
  }

\NewDocumentCommand \chemfrac {O{text}mm}
  { \chemmacros_frac:nnn {#1} {#2} {#3} }

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

% default:
\DeclareInstance {xfrac} {chemmacros-frac-cmr-superscript} {text}
  {
    numerator-top-sep   = -.1ex ,
    slash-left-kern     = -.2em ,
    slash-right-kern    = -.2em ,
    slash-symbol-font   = cmr
  }

\DeclareInstance {xfrac} {chemmacros-frac-cmr-text} {text}
  {
    numerator-top-sep   = 0ex ,
    slash-left-kern     = -.2em ,
    slash-right-kern    = -.2em ,
    slash-symbol-font   = cmr
  }

% computer modern (same as default):
\DeclareInstance {xfrac} {chemmacros-frac-cmr-superscript} {text}
  {
    numerator-top-sep   = -.1ex ,
    slash-left-kern     = -.2em ,
    slash-right-kern    = -.2em ,
    slash-symbol-font   = cmr
  }

\DeclareInstance {xfrac} {chemmacros-frac-cmr-text} {text}
  {
    numerator-top-sep   = 0ex ,
    slash-left-kern     = -.2em ,
    slash-right-kern    = -.2em ,
    slash-symbol-font   = cmr
  }

% Linux Libertine T lining:
\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TLF-text} {text}
  {
    numerator-top-sep   = 0ex ,
    slash-left-kern     = 0em ,
    slash-right-kern    = .05em ,
    slash-symbol-font   = LinuxLibertineT-TLF
  }

\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TLF-superscript} {text}
  {
    scale-factor        = 1.2 ,
    denominator-bot-sep = -.1ex ,
    numerator-top-sep   = -.1ex ,
    slash-left-kern     = .1em ,
    slash-right-kern    = .1em ,
    slash-symbol-font   = LinuxLibertineT-TLF
  }

% Linux Libertine T oldstyle:
\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TOsF-text} {text}
  {
    denominator-bot-sep = .1ex ,
    numerator-top-sep   = -.2ex ,
    slash-left-kern     = 0em ,
    slash-right-kern    = 0em ,
    slash-symbol-font   = LinuxLibertineT-TOsF
  }

\DeclareInstance {xfrac} {chemmacros-frac-LinuxLibertineT-TOsF-superscript} {text}
  {
    scale-factor        = 1.2 ,
    denominator-bot-sep = -.1ex ,
    numerator-top-sep   = -.2ex ,
    slash-left-kern     = 0em ,
    slash-right-kern    = .1em ,
    slash-symbol-font   = LinuxLibertineT-TOsF
  }

% lmodern:
\DeclareInstance {xfrac} {chemmacros-frac-lmr-superscript} {text}
  {
    slash-left-kern     = -.2em ,
    slash-right-kern    = -.2em ,
    slash-symbol-font   = lmr
  }

\DeclareInstance {xfrac} {chemmacros-frac-lmr-text} {text}
  {
    slash-left-kern     = -.2em ,
    slash-right-kern    = -.2em ,
    slash-symbol-font   = lmr
  }

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{scheme}{2022/02/05 a scheme floating environment}

\RequirePackage {chemnum}
\RequirePackage {etoolbox}

\bool_new:N \l__chemmacros_float_def_bool
\tl_new:N   \l__chemmacros_float_method_tl
\seq_new:N  \l__chemmacros_float_methods_seq
\prop_new:N \l__chemmacros_float_methods_prop
\prop_new:N \l__chemmacros_float_definitions_prop

\msg_new:nnn {chemmacros} {float-method}
  { Using~ float~ defining~ method~ `#1'. }

\msg_new:nnn {chemmacros} {unknown-method}
  {
    The~ float~ method~ `#1'~ is~ not~ known~ \msg_line_contect: .~ Ckeck~
    for~ a~ typo.
  }

% --------------------------------------------------------------------------
% #1: name
% #2: check
% #3: code
\cs_new_protected:Npn \chemmacros_define_float_method:nnn #1#2#3
  {
    \seq_put_right:Nn \l__chemmacros_float_methods_seq {#1}
    \prop_put:Nnn \l__chemmacros_float_methods_prop {#1} {#2}
    \prop_put:Nnn \l__chemmacros_float_definitions_prop {#1}
      {
        \cs_set_protected:Npn \__chemmacros_define_float:nn ##1##2
          { \msg_info:nnn {chemmacros} {float-method} {#1} #3 }
      }
  }
  
% the order in which the methods are defined determines in which order the
% methods will be checked at begin document:
\chemmacros_define_float_method:nnn {KOMA}
  { \cs_if_exist_p:N \KOMAClassName }
  {
    \bool_lazy_or:nnTF
      { \chemmacros_if_class_loaded_p:n {scrbook} }
      { \chemmacros_if_class_loaded_p:n {scrreprt} }
      { \DeclareNewTOC[ counterwithin = chapter, }
      { \DeclareNewTOC[ }
      type  = #1 ,
      types = #1s ,
      float ,
      tocentryindent = 1.5em ,
      tocentrynumwidth = 2.3em ,
      name = \chemmacros_translate:n {#1-name} ,
      listname = { \exp_not:N \chemmacros_translate:n {#1-list} }
    ]{#2}
  }

\chemmacros_define_float_method:nnn {memoir}
  { \chemmacros_if_class_loaded_p:n {memoir} }
  {
    \newfloat [chapter] {#1} {#2} {\chemmacros_translate:n {#1-name}}
    \cs_set:cpn {the#1} {\thechapter.\arabic {#1}}
    \newlistof {listof#1s} {#2} {\chemmacros_translate:n {#1-list}}
    \newlistentry [chapter] {#1} {#2} {0}
    \cftsetindents {#1} {0em} {2.3em}
    \tl_put_right:Nn \@memfront@floats
      { \counterwithout {#1} {chapter} }
    \tl_put_right:Nn \@memmain@floats
      { \counterwithin {#1} {chapter} }
    \tl_put_right:Nn \@memback@floats
      {
        \counterwithin {#1} {chapter}
        \setcounter {#1} {0}
      }
    \legacy_if:nT {artopt}
      { \counterwithout {#1} {chapter} }
    \apptocmd \insertchapterspace
      { \addtocontents {#2} { \protect \addvspace {10pt} } }
      {}
      {}
  }

\chemmacros_define_float_method:nnn {tocbasic}
  { \chemmacros_if_package_loaded_p:n {tocbasic} }
  {
    \DeclareNewTOC[
      type  = #1 ,
      types = #1s ,
      float ,
      name = \chemmacros_translate:n {#1-name} ,
      listname = {\exp_not:N \chemmacros_translate:n {#1-list}}
    ]{#2}
  }

\chemmacros_define_float_method:nnn {newfloat}
  { \chemmacros_if_package_loaded_p:n {newfloat} }
  {
    \DeclareFloatingEnvironment[{
      fileext = #2 ,
      listname = {\exp_not:N \chemmacros_translate:n {#1-list}} ,
      name = \chemmacros_translate:n {#1-name}
    }]{#1}
  }

\chemmacros_define_float_method:nnn {floatrow}
  { \chemmacros_if_package_loaded_p:n {floatrow} }
  {
    \DeclareNewFloatType{#1}{%
      fileext   = #2,
      placement = htp,
      name      = \chemmacros_translate:n {#1-name}
    }
    \cs_new_protected:cpn {listof#1s}
      { \listof {#1} {\chemmacros_translate:n {#1-list}} }
  }

\chemmacros_define_float_method:nnn {float}
  { \chemmacros_if_package_loaded_p:n {float} }
  {
    \newfloat {#1} {htp} {#2}
    \floatname {#1} {\chemmacros_translate:n {#1-name}}
    \cs_new_protected:cpn {listof#1s}
      { \listof {#1} {\chemmacros_translate:n {#1-list}} }
  }

\chemmacros_define_float_method:nnn {traditional}
  { \c_false_bool }
  {
    \bool_lazy_or:nnTF
      { \chemmacros_if_class_loaded_p:n {book} }
      { \chemmacros_if_class_loaded_p:n {report} }
      {
        \newcounter {#1} [chapter]
        \cs_set:cpn {the#1}
          { \ifnum \c@chapter&gt;\z@ \thechapter.\fi \arabic {#1} }
      }
      {
        \newcounter {#1}
        \cs_set:cpn {the#1} { \arabic {#1} }
      }
    \cs_new:cpn {fps@#1}     {tbp}
    \cs_new:cpn {ftype@#1}   {8}
    \cs_new:cpn {ext@#1}     {#2}
    \cs_new:cpx {fnum@#1}    {
      \exp_not:c {#1name}
      \exp_not:N \nobreakspace
      \exp_not:c {the#1}}
    \cs_new:cpn {#1name}     {\chemmacros_translate:n {#1-name}}
    \cs_new:cpn {list#1name} {\chemmacros_translate:n {#1-list}}
    \newenvironment {#1}
      {\@float{#1}}
      {\end@float}
    \newenvironment {#1*}
      {\@dblfloat{#1}}
      {\end@dblfloat}
    \bool_lazy_or:nnTF
      { \chemmacros_if_class_loaded_p:n {book} }
      { \chemmacros_if_class_loaded_p:n {report} }
      {
        \cs_new_protected:cpn {listof#1s}
          {
            \legacy_if:nTF {@twocolumn}
              { \@restonecoltrue\onecolumn }
              { \@restonecolfalse }
            \chapter* { \use:c {list#1name} }
            \use:x
              {  
                \exp_not:N \@mkboth
                  { \exp_not:N \MakeUppercase \exp_not:c {list#1name} }
                  { \exp_not:N \MakeUppercase \exp_not:c {list#1name} }
              }
            \@starttoc {#2}
            \legacy_if:nT {@restonecol} { \twocolumn }
          }
        \chemmacros_patch_cmd:Nnn \@chapter
          { \addtocontents }
          { \addtocontents {#2} { \protect \addvspace {10\p@} } \addtocontents }
      }
      {
        \cs_new_protected:cpn {listof#1s}
          {
            \section* {\use:c {list#1name}}
            \use:x
              {  
                \exp_not:N \@mkboth
                  { \exp_not:N \MakeUppercase \exp_not:c {list#1name} }
                  { \exp_not:N \MakeUppercase \exp_not:c {list#1name} }
              }
            \@starttoc {#2}
          }
      }
    \cs_new_eq:cN {l@#1} \l@figure
  }
  
% --------------------------------------------------------------------------
\chemmacros_define_keys:nn {scheme}
  {
    float-method .code:n =
      \seq_if_in:NnTF \l__chemmacros_float_methods_seq {#1}
        {
          \bool_set_true:N \l__chemmacros_float_def_bool
          \tl_set:Nn \l__chemmacros_float_method_tl {#1}
        }
        { \msg_error:nnn {chemmacros} {unknown-method} {#1} }
  }
  
% --------------------------------------------------------------------------
% checks if one of the above defined methods is active.  The first one found
% will be used.  
\cs_new_protected:Npn \chemmacros_check_float_method:n #1
  {
    \prop_get:NnNT \l__chemmacros_float_methods_prop {#1}
      \l__chemmacros_tmpa_tl
      {
        \bool_if:nT { \l__chemmacros_tmpa_tl }
          {
            \bool_set_true:N \l__chemmacros_float_def_bool
            \tl_set:Nn \l__chemmacros_float_method_tl {#1}
          }
      }
  }

\cs_new_protected:Npn \chemmacros_check_float_methods:
  {
    \bool_if:NF \l__chemmacros_float_def_bool
      {
        \seq_map_function:NN
          \l__chemmacros_float_methods_seq
          \chemmacros_check_float_method:n
      }
  }

\hook_gput_code:nnn {begindocument/before} {chemmacros}
  {
    \chemmacros_if_package_loaded:nF {chemscheme}
      {
        \chemmacros_check_float_methods:
        \chemmacros_define_float:nn {scheme} {los}
      }
  }

% #1: env name
% #2: file ending
\cs_new_protected:Npn \chemmacros_define_float:nn #1#2
  {
    \bool_lazy_and:nnT
      { !\cs_if_exist_p:c {#1} }
      { !\cs_if_exist_p:c {end#1} }
      {
        \bool_if:NTF \l__chemmacros_float_def_bool
          {
            \prop_get:NVN \l__chemmacros_float_definitions_prop
              \l__chemmacros_float_method_tl
              \l__chemmacros_tmpa_tl
            \tl_use:N \l__chemmacros_tmpa_tl
            \__chemmacros_define_float:nn {#1} {#2}
          }
          {
            \prop_get:NnN \l__chemmacros_float_definitions_prop
              {traditional}
              \l__chemmacros_tmpa_tl
            \tl_use:N \l__chemmacros_tmpa_tl
            \__chemmacros_define_float:nn {#1} {#2}
          }
        \cs_set:cpn {#1name}     {\chemmacros_translate:n {#1-name}}
        \cs_set:cpn {list#1name} {\chemmacros_translate:n {#1-list}}
      }
  }
  
% --------------------------------------------------------------------------
\ChemCleverefSupport {scheme}
  { \chemmacros_translate:n {scheme} }
  [ \chemmacros_translate:n {Scheme} ]
  { \chemmacros_translate:n {schemes} }
  [ \chemmacros_translate:n {Schemes} ]

\ChemFancyrefSupport {sch}
  { \chemmacros_translate:n {scheme} }
  [ \chemmacros_translate:n {Scheme} ]

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{spectroscopy}{2022/01/29 environment for spectroscopic data}

\RequirePackage{siunitx}

% spectroscopy
\tl_new:N  \g__chemmacros_nmr_isotope_tl
\tl_new:N  \l__chemmacros_nmr_isotope_default_tl
\tl_set:Nn \l__chemmacros_nmr_isotope_default_tl { 1 }
\tl_new:N  \l__chemmacros_nmr_coupling_nuclei_tl
\tl_new:N  \l__chemmacros_nmr_coupling_nuclei_pre_tl
\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_pre_tl { ( }
\tl_new:N  \l__chemmacros_nmr_coupling_nuclei_post_tl
\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_post_tl { ) }
\tl_new:N  \l__chemmacros_nmr_coupling_bonds_tl
\tl_new:N  \l__chemmacros_nmr_coupling_bonds_pre_tl
\tl_new:N  \l__chemmacros_nmr_coupling_bonds_post_tl
\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_pre_tl { }
\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_post_tl { \! }
\tl_new:N  \l__chemmacros_nmr_coupling_symbol_tl
\tl_set:Nn \l__chemmacros_nmr_coupling_symbol_tl { J }
\tl_new:N  \g__chemmacros_nmr_element_coupled_tl
\tl_new:N  \g__chemmacros_nmr_element_tl
\tl_new:N  \l__chemmacros_nmr_element_default_tl
\tl_set:Nn \l__chemmacros_nmr_element_default_tl { H }
\tl_new:N  \l__chemmacros_nmr_format_tl
\tl_new:N  \l__chemmacros_nmr_delta_tl
\tl_new:N  \l__chemmacros_nmr_coupling_unit_tl
\tl_set:Nn \l__chemmacros_nmr_coupling_unit_tl { \hertz }
\tl_new:N  \l__chemmacros_nmr_unit_tl
\tl_set:Nn \l__chemmacros_nmr_unit_tl { \mega\hertz }
\tl_new:N  \l__chemmacros_nmr_list_setup_tl
\tl_set:Nn \l__chemmacros_nmr_list_setup_tl
  {
    \topsep\z@skip \partopsep\z@skip 
    \itemsep\z@ \parsep\z@ \itemindent\z@
    \leftmargin\z@
  }
\tl_new:N  \l__chemmacros_nmr_position_tl
\tl_new:N  \l__chemmacros_nmr_element_method_connector_tl
\tl_set:Nn \l__chemmacros_nmr_element_method_connector_tl {-}
\tl_new:N  \l__chemmacros_nmr_method_tl
\tl_set:Nn \l__chemmacros_nmr_method_tl {NMR}

\bool_new:N      \l__chemmacros_nmr_coupling_nuclei_sub_bool
\bool_new:N      \l__chemmacros_nmr_frequency_bool
\bool_new:N      \l__chemmacros_nmr_solvent_bool
\bool_new:N      \l__chemmacros_nmr_delimiters_bool
\bool_new:N      \l__chemmacros_nmr_comma_bool
\bool_new:N      \l__chemmacros_nmr_inner_bool
\bool_new:N      \l__chemmacros_nmr_position_side_bool
\bool_new:N      \l__chemmacros_nmr_parse_bool
\bool_set_true:N \l__chemmacros_nmr_parse_bool
\bool_new:N      \l__chemmacros_nmr_list_bool
\bool_new:N      \l__chemmacros_nmr_use_equal_bool
\bool_new:N      \l__chemmacros_nmr_custom_command_active_bool
\bool_new:N      \l__chemmacros_nmr_custom_command_used_bool

\skip_new:N \l__chemmacros_nmr_space_skip
\skip_set:Nn \l__chemmacros_nmr_space_skip { .16667em }

\cs_new_protected:Npn \__chemmacros_nmr_nucleus:nn #1#2
  {
    \tl_gset:Nn \g__chemmacros_nmr_isotope_tl {#1}
    \tl_if_in:nnTF {#2} {[} % ]
      { \__chemmacros_nmr_element:w #2 \q_stop }
      {
        \tl_gset:No \g__chemmacros_nmr_element_tl {#2}
        \tl_gclear:N \g__chemmacros_nmr_element_coupled_tl
      }
  }
\cs_generate_variant:Nn \__chemmacros_nmr_nucleus:nn {VV}

\cs_new_protected:Npn \__chemmacros_nmr_nucleus:w #1,#2 \q_stop
  {
    \tl_gset:Nn \g__chemmacros_nmr_isotope_tl {#1}
    \tl_if_in:nnTF {#2} {[} % ]
      { \__chemmacros_nmr_element:w #2 \q_stop }
      {
        \tl_gset:No \g__chemmacros_nmr_element_tl {#2}
        \tl_gclear:N \g__chemmacros_nmr_element_coupled_tl
      }
  }

\cs_new_protected:Npn \__chemmacros_nmr_element:w #1[#2] \q_stop
  {
    \tl_gset:Nn \g__chemmacros_nmr_element_tl {#1}
    \tl_gset:Nn \g__chemmacros_nmr_element_coupled_tl {#2}
  }

\cs_new_protected:Npn \__chemmacros_nmr_default_nucleus:w #1,#2 \q_stop
  {
    \tl_set:Nn \l__chemmacros_nmr_isotope_default_tl {#1}
    \tl_set:Nn \l__chemmacros_nmr_element_default_tl {#2}
  }

\tl_new:N \l__chemmacros_nmr_base_format_tl

\chemmacros_define_keys:nn {spectroscopy}
  { nmr-base-format .tl_set:N = \l__chemmacros_nmr_base_format_tl }

\cs_new_protected:Npn \__chemmacros_nmr_base:nn #1#2
  {
    \group_begin:
      \tl_use:N \l__chemmacros_nmr_base_format_tl
      \tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl
        {
          \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { \{ }
          \tl_put_right:Nn \g__chemmacros_nmr_element_coupled_tl { \} }
        }
      \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl {#2}
      \chemmacros_formula:n { ^{#1} }
      \tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl
        {
          \bool_if:NTF \l__chemmacros_nmr_parse_bool
            { \chemmacros_formula:V \g__chemmacros_nmr_element_coupled_tl }
            { \g__chemmacros_nmr_element_coupled_tl }
        }
      \tl_use:N \l__chemmacros_nmr_element_method_connector_tl
      \tl_use:N \l__chemmacros_nmr_method_tl
    \group_end:
  }

\cs_generate_variant:Nn \__chemmacros_nmr_base:nn {VV}

\cs_new_protected:Npn \__chemmacros_nmr_frequency:n #1
  {
    \tl_if_in:nnTF {#1} {,}
      { \__chemmacros_nmr_frequency_aux_i:w #1 \q_stop }
      { \__chemmacros_nmr_frequency_aux_ii:n {#1} }
  }

\cs_new_protected:Npn \__chemmacros_nmr_frequency_aux_i:w #1,#2 \q_stop
  { \SI {#1} {#2} }

\cs_new_protected:Npn \__chemmacros_nmr_frequency_aux_ii:n #1
  { \SI {#1} { \tl_use:N \l__chemmacros_nmr_unit_tl } }

\cs_new_eq:NN \__chemmacros_nmr_number:n \use:n
\cs_new_eq:NN \__chemmacros_nmr_position:n \use:n

\chemmacros_define_keys:nn {spectroscopy}
  {
    unit          .tl_set:N      = \l__chemmacros_nmr_unit_tl ,
    unit          .default:n     = \mega\hertz ,
    nucleus       .code:n        =
      { \__chemmacros_nmr_default_nucleus:w #1 \q_stop } ,
    nucleus       .default:n     = {1,H} ,
    format        .tl_set:N      = \l__chemmacros_nmr_format_tl ,
    method        .tl_set:N      = \l__chemmacros_nmr_method_tl ,
    connector     .tl_set:N      = \l__chemmacros_nmr_element_method_connector_tl ,
    pos-number    .choice: ,
    pos-number / sub  .code:n =
      \tl_set:Nn \l__chemmacros_nmr_position_tl {_}
      \bool_set_false:N \l__chemmacros_nmr_position_side_bool ,
    pos-number / super .code:n =
      \tl_set:Nn \l__chemmacros_nmr_position_tl {^}
      \bool_set_false:N \l__chemmacros_nmr_position_side_bool ,
    pos-number / side .code:n =
      \tl_set:Nn \l__chemmacros_nmr_position_tl {-}
      \bool_set_true:N \l__chemmacros_nmr_position_side_bool ,
    pos-number /  .initial:n  = side ,
    coupling-unit .tl_set:N   = \l__chemmacros_nmr_coupling_unit_tl ,
    coupling-pos  .choice: ,
    coupling-pos / sub .code:n =
      \bool_set_true:N \l__chemmacros_nmr_coupling_nuclei_sub_bool ,
    coupling-pos / side .code:n =
      \bool_set_false:N \l__chemmacros_nmr_coupling_nuclei_sub_bool ,
    coupling-nuclei-pre  .tl_set:N =
      \l__chemmacros_nmr_coupling_nuclei_pre_tl ,
    coupling-nuclei-post .tl_set:N =
      \l__chemmacros_nmr_coupling_nuclei_post_tl ,
    coupling-bonds-pre   .tl_set:N =
      \l__chemmacros_nmr_coupling_bonds_pre_tl ,
    coupling-bonds-post  .tl_set:N =
      \l__chemmacros_nmr_coupling_bonds_post_tl ,
    coupling-symbol .tl_set:N    =
      \l__chemmacros_nmr_coupling_symbol_tl ,
    atom-number-cs .code:n       =
      \cs_set_eq:NN \__chemmacros_nmr_number:n #1 ,
    atom-number-space .skip_set:N = \l__chemmacros_nmr_space_skip ,
    coupling-pos-cs .code:n      =
      \cs_set_eq:NN \__chemmacros_nmr_position:n #1 ,
    parse         .bool_set:N    = \l__chemmacros_nmr_parse_bool ,
    delta         .code:n        =
      \tl_set:Nn \l__chemmacros_nmr_delta_tl {\,#1} ,
    list          .bool_set:N    = \l__chemmacros_nmr_list_bool ,
    list          .default:n     = true ,
    list-setup    .tl_set:N      = \l__chemmacros_nmr_list_setup_tl ,
    use-equal     .bool_set:N    = \l__chemmacros_nmr_use_equal_bool ,
    use-equal     .default:n     = true
  }

\cs_new_protected:Npn \chemmacros_define_nmr:Nn #1#2
  {
    \cs_if_exist:NTF #1
      {
        \RenewDocumentCommand #1 {s}
          { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
      }
      {
        \NewDocumentCommand #1 {s}
          { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
      }
  }

\NewChemMacroset {NMR} {mm}
  { \chemmacros_define_nmr:Nn #1 {#2} }

\NewDocumentCommand \NMR { sG{}D(){}O{} }
  {
    \IfBooleanTF {#1}
      { \chemmacros_nmr:nnnn {*} {#2} {#3} {#4} }
      { \chemmacros_nmr:nnnn { } {#2} {#3} {#4} }
  }

\hook_gput_code:nnn {begindocument} {chemmacros}
  {
    % \NMR{&lt;num&gt;,&lt;elem&gt;}(&lt;num&gt;,&lt;unit&gt;)[&lt;solvent&gt;] ALL arguments are optional
    % \NMR* same but without ": $\delta$" at end
    \cs_new_protected:Npn \chemmacros_nmr:nnnn #1#2#3#4
      {
        \bool_if:NT \l__chemmacros_nmr_list_bool { \item \scan_stop: }
        \group_begin:
          \mode_leave_vertical:
          \bool_set_false:N \l__chemmacros_nmr_frequency_bool
          \bool_set_false:N \l__chemmacros_nmr_solvent_bool
          \tl_if_empty:nF {#3}
            { \bool_set_true:N \l__chemmacros_nmr_frequency_bool }
          \tl_if_empty:nF {#4}
            { \bool_set_true:N \l__chemmacros_nmr_solvent_bool }
          \bool_lazy_or:nnT
            { \l__chemmacros_nmr_frequency_bool }
            { \l__chemmacros_nmr_solvent_bool }
            { \bool_set_true:N \l__chemmacros_nmr_delimiters_bool }
          \bool_lazy_and:nnT
            { \l__chemmacros_nmr_frequency_bool }
            { \l__chemmacros_nmr_solvent_bool }
            { \bool_set_true:N \l__chemmacros_nmr_comma_bool }
          \tl_if_empty:nTF {#2}
            {
              \__chemmacros_nmr_nucleus:VV
                \l__chemmacros_nmr_isotope_default_tl
                \l__chemmacros_nmr_element_default_tl
            }
            { \__chemmacros_nmr_nucleus:w #2 \q_stop }
          \mode_if_math:TF
            {
              \text
                {
                  \group_begin:
                    \tl_use:N \l__chemmacros_nmr_format_tl
                    \__chemmacros_nmr_base:VV
                      \g__chemmacros_nmr_isotope_tl
                      \g__chemmacros_nmr_element_tl
                    \bool_if:NT \l__chemmacros_nmr_delimiters_bool
                      { ~ ( }
                    \bool_if:NT \l__chemmacros_nmr_frequency_bool
                      { \__chemmacros_nmr_frequency:n {#3} }
                    \bool_if:NT \l__chemmacros_nmr_comma_bool
                      { , ~ }
                    \bool_if:NT \l__chemmacros_nmr_solvent_bool
                      { \chemmacros_formula:n {#4} }
                    \bool_if:NT \l__chemmacros_nmr_delimiters_bool
                      { ) }
                    \tl_if_blank:nT {#1} {:~}
                  \group_end:
                }
              \tl_if_blank:nT {#1}
                {
                  \delta
                  \text { \l__chemmacros_nmr_delta_tl }
                  \bool_if:NT \l__chemmacros_nmr_use_equal_bool {=}
                }
            }
            {
              \group_begin:
                \tl_use:N \l__chemmacros_nmr_format_tl
                \__chemmacros_nmr_base:VV
                  \g__chemmacros_nmr_isotope_tl
                  \g__chemmacros_nmr_element_tl
                \bool_if:NT \l__chemmacros_nmr_delimiters_bool
                  {~(}
                \bool_if:NT \l__chemmacros_nmr_frequency_bool
                  { \__chemmacros_nmr_frequency:n {#3} }
                \bool_if:NT \l__chemmacros_nmr_comma_bool
                  {,~}
                \bool_if:NT \l__chemmacros_nmr_solvent_bool
                  {
                    \bool_if:NTF \l__chemmacros_nmr_parse_bool
                      { \chemmacros_formula:n {#4} }
                      {#4}
                  }
                \bool_if:NT \l__chemmacros_nmr_delimiters_bool
                  {)}
                \tl_if_blank:nT {#1} {:}
              \group_end:
              \tl_if_blank:nT {#1}
                {
                  \tl_use:N \c_space_tl
                  \c_math_toggle_token
                    \delta
                  \c_math_toggle_token
                  \l__chemmacros_nmr_delta_tl
                  \bool_if:NT \l__chemmacros_nmr_use_equal_bool {~=}
                }
            }
        \group_end:
      }
  }

\NewDocumentCommand \chemmacros_data:w { smo }
  {
    \bool_if:NT \l__chemmacros_nmr_list_bool { \item }
      {
        \tl_use:N \l__chemmacros_nmr_format_tl #2
        \IfNoValueF {#3} { ~ ( #3 ) }
        \IfBooleanT {#1} { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { : } }
      }
    \IfBooleanF {#1} { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = } }
  }

\cs_new_protected:Npn \chemmacros_val:n #1
  {
    \tl_if_in:nnTF {#1} {--}
      { \chemmacros_val_aux:w #1 \q_nil }
      { \num {#1} }
  }

\cs_new_protected:Npn \chemmacros_val_aux:w #1--#2 \q_nil
  { \numrange {#1} {#2} }

\NewDocumentEnvironment {experimental} {o}
  {
    \group_begin:
    \IfNoValueF {#1} { \chemmacros_set_keys:nn {spectroscopy} {#1} }
    \bool_set_true:N \l__chemmacros_nmr_inner_bool
    \cs_set_eq:NN \#    \chemmacros_nmr_number:n
    \cs_set_eq:NN \pos  \chemmacros_nmr_position:n
    \cs_set_eq:NN \J    \chemmacros_nmr_coupling:w
    \cs_set_eq:NN \data \chemmacros_data:w
    \cs_set_eq:NN \val  \chemmacros_val:n
    \bool_if:NT \l__chemmacros_nmr_list_bool
      { \list {} { \l__chemmacros_nmr_list_setup_tl } }
  }
  {
    \bool_if:NT \l__chemmacros_nmr_list_bool
      { \endlist }
    \group_end:
    \chemmacros_ignore_spaces:
  }

\cs_new_protected:Npn \chemmacros_nmr_number:n #1
  {
    \__chemmacros_nmr_number:n {#1}
    \chemmacros_skip_nobreak:N \l__chemmacros_nmr_space_skip
    \chemmacros_formula:V \g__chemmacros_nmr_element_tl
  }

\cs_new_protected:Npn \chemmacros_nmr_position:n #1
  {
    \chemmacros_formula:e
      {
        \exp_not:V \g__chemmacros_nmr_element_tl
        \bool_if:NF \l__chemmacros_nmr_position_side_bool
          {
            \exp_not:V \l__chemmacros_nmr_position_tl
            \exp_not:n { _{#1} }
          }
      }
    \bool_if:NT \l__chemmacros_nmr_position_side_bool
      {
        \tl_use:N \l__chemmacros_nmr_position_tl
        \__chemmacros_nmr_position:n {#1}
      }
  }

\cs_new_protected:Npn \chemmacros_nmr_coupling:w
  {
    \tl_clear:N \l__chemmacros_nmr_coupling_nuclei_tl
    \tl_clear:N \l__chemmacros_nmr_coupling_bonds_tl
    \peek_meaning:NTF (
      { \__chemmacros_nmr_coupling:w }
      { \__chemmacros_nmr_coupling_aux_i:w }
  }

\cs_new_protected:Npn \__chemmacros_nmr_coupling:w (#1;#2)
  {
    \tl_set:Nn \l__chemmacros_nmr_coupling_bonds_tl
      {
        \l__chemmacros_nmr_coupling_bonds_pre_tl
        #1
        \l__chemmacros_nmr_coupling_bonds_post_tl
      }
    \bool_if:NTF \l__chemmacros_nmr_coupling_nuclei_sub_bool
      {
        \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl
          {
            \c_math_subscript_token
              {
                \l__chemmacros_nmr_coupling_nuclei_pre_tl
                \chemmacros_formula:n {#2}
                \l__chemmacros_nmr_coupling_nuclei_post_tl
              }
          }
      }
      {
        \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl
          {
            \l__chemmacros_nmr_coupling_nuclei_pre_tl
            \chemmacros_formula:n {#2}
            \l__chemmacros_nmr_coupling_nuclei_post_tl
          }
      }
    \__chemmacros_nmr_coupling_aux_i:w
  }

\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_i:w
  {
    \peek_meaning:NTF [
      { \__chemmacros_nmr_coupling_aux_ii:w }
      { \__chemmacros_nmr_coupling_aux_iii:n }
  }

\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_ii:w [#1]#2
  {
    \group_begin:
      \sisetup
        {
          list-final-separator={,~},
          list-pair-separator={,~},
          list-units=single
        }
      \c_math_toggle_token
        ^{ \l__chemmacros_nmr_coupling_bonds_tl }
        \l__chemmacros_nmr_coupling_symbol_tl
        \l__chemmacros_nmr_coupling_nuclei_tl = \qtylist {#2} {#1}
      \c_math_toggle_token
    \group_end:
  }

\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_iii:n #1
  {
    \group_begin:
      \sisetup
        {
          list-final-separator={,~},
          list-pair-separator={,~},
          list-units=single
        }
      \c_math_toggle_token
         ^{ \l__chemmacros_nmr_coupling_bonds_tl }
         \l__chemmacros_nmr_coupling_symbol_tl
         \l__chemmacros_nmr_coupling_nuclei_tl
         = \exp_args:Nno \qtylist {#1} { \l__chemmacros_nmr_coupling_unit_tl }
      \c_math_toggle_token
    \group_end:
  }

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{thermodynamics}{2021/07/24 thermodynamics}

\RequirePackage {siunitx}

\tl_new:N \l__chemmacros_state_pre_tl
\tl_new:N \l__chemmacros_state_post_tl
\tl_new:N \l__chemmacros_state_sp_left_tl
\tl_new:N \l__chemmacros_state_sb_left_tl
\tl_new:N \l__chemmacros_state_sp_right_tl
\tl_new:N \l__chemmacros_state_sb_right_tl
\tl_new:N \l__chemmacros_state_sb_pos_tl
\tl_new:N \l__chemmacros_state_symbol_tl
\tl_new:N \l__chemmacros_state_unit_tl

\tl_set:Nn \l__chemmacros_state_pre_tl { \changestate }
\tl_set:Nn \l__chemmacros_state_sp_right_tl { \standardstate }
\tl_set:Nn \l__chemmacros_state_sb_pos_tl {left}

\chemmacros_define_keys:nn {thermodynamics}
  {
    pre               .tl_set:N   = \l__chemmacros_state_pre_tl ,
    post              .tl_set:N   = \l__chemmacros_state_post_tl ,
    superscript-left  .tl_set:N   = \l__chemmacros_state_sp_left_tl ,
    superscript-right .tl_set:N   = \l__chemmacros_state_sp_right_tl ,
    superscript       .meta:n     = { superscript-right = #1 } ,
    subscript-left    .tl_set:N   = \l__chemmacros_state_sb_left_tl ,
    subscript-right   .tl_set:N   = \l__chemmacros_state_sb_right_tl ,
    subscript         .meta:n     = { subscript-left = #1 } ,
    unit              .tl_set:N   = \l__chemmacros_state_unit_tl ,
    unit              .groups:n   = {variables}
  }

\cs_new_protected:Npn \chemmacros_state:nnnnnn #1#2#3#4#5#6
  {
    \group_begin:
      \chemmacros_set_keys:ne {thermodynamics}
        {
          \exp_not:n {#1} ,
          \tl_if_novalue:nF {#2} { subscript-left = \exp_not:n {#2} , }
          \tl_if_novalue:nF {#3} { superscript-left = \exp_not:n {#3} , }
          \tl_if_novalue:nF {#5} { subscript-right = \exp_not:n {#5} , }
          \tl_if_novalue:nF {#6} { superscript-right = \exp_not:n {#6} }
        }
      \ensuremath
        {
          \chemmacros_text:V \l__chemmacros_state_pre_tl
          \c_math_superscript_token
            { \chemmacros_text:V \l__chemmacros_state_sp_left_tl }
          \c_math_subscript_token
            { \chemmacros_text:V \l__chemmacros_state_sb_left_tl }
          #4
          \c_math_superscript_token
            { \chemmacros_text:V \l__chemmacros_state_sp_right_tl }
          \c_math_subscript_token
            { \chemmacros_text:V \l__chemmacros_state_sb_right_tl }
          \chemmacros_text:V \l__chemmacros_state_post_tl
        }
    \group_end:
  }
\cs_generate_variant:Nn \chemmacros_state:nnnnnn {nVVVVV}

\exp_args:NNe
\NewDocumentCommand \state { O{}e{\char_generate:nn {`_}{8}^}me{\char_generate:nn {`_}{8}^} }
  { \use:c {chemmacros_state:nnnnnn} {#1} {#2} {#3} {#4} {#5} {#6} }

\cs_new_protected:Npn \chemmacros_declare_state:Nn #1#2
  {
    \chemmacros_define_keys:xn
      {thermodynamics/\chemmacros_remove_backslash:N #1}
      {
        pre               .meta:nn = {chemmacros/thermodynamics} { pre = ##1 } ,
        post              .meta:nn = {chemmacros/thermodynamics} { post = ##1 } ,
        superscript-left  .meta:nn = {chemmacros/thermodynamics} { superscript-left = ##1 } ,
        superscript-right .meta:nn = {chemmacros/thermodynamics} { superscript-right = ##1 } ,
        superscript       .meta:n  = { superscript-right = ##1 } ,
        subscript-left    .meta:nn = {chemmacros/thermodynamics} { subscript-left = ##1 } ,
        subscript-right   .meta:nn = {chemmacros/thermodynamics} { subscript-right = ##1 } ,
        subscript         .meta:n     = { subscript-left = ##1 } ,
        subscript-pos     .choices:nn =
          { left , right }
          { \tl_set_eq:NN \l__chemmacros_state_sb_pos_tl \l_keys_choice_tl } ,
        symbol            .tl_set:N = \l__chemmacros_state_symbol_tl ,
        unit              .tl_set:N = \l__chemmacros_state_unit_tl
      }
    \DeclareDocumentCommand #1 { sO{}D(){}m }
      {
        \group_begin:
          \chemmacros_set_keys:en
            {thermodynamics/\chemmacros_remove_backslash:N #1}
            {#2}
          \tl_if_blank:nF {##3}
            {
              \chemmacros_set_keys:ne {thermodynamics}
                { subscript-\l__chemmacros_state_sb_pos_tl = \exp_not:n {##3} }
            }
          \ensuremath
            {
              \chemmacros_state:nVVVVV
                {##2}
                \c_novalue_tl
                \c_novalue_tl
                \l__chemmacros_state_symbol_tl
                \c_novalue_tl
                \c_novalue_tl
              \chemmacros_set_keys_groups:nnn {thermodynamics} {variables} {##2}
              \IfBooleanF {##1} { = \qty {##4} { \l__chemmacros_state_unit_tl } }
            }
        \group_end:
      }
  }

\NewChemMacroset {State} {mm}
  { \chemmacros_declare_state:Nn #1 {#2} }

% --------------------------------------------------------------------------
% predefined:
\NewChemState \enthalpy { symbol = H , unit = \kilo\joule\per\mole }
\NewChemState \entropy  { symbol = S , unit = \joule\per\kelvin\per\mole , pre = }
\NewChemState \gibbs    { symbol = G , unit = \kilo\joule\per\mole }

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{units}{2022/01/16 chemical units}

\RequirePackage{siunitx}

% --------------------------------------------------------------------------
\DeclareSIUnit \angstrom         {\SIUnitSymbolAngstrom}
\DeclareSIUnit \atm              {atm}
\DeclareSIUnit \atmosphere       {atm}
\DeclareSIUnit \atomicmassunit   {u}
\DeclareSIUnit \bar              {bar}
\DeclareSIUnit \calory           {cal}
\DeclareSIUnit \cal              {cal}
\DeclareSIUnit \elementarycharge {\text{\ensuremath{e}}}
\DeclareSIUnit \mmHg             {mmHg}
\DeclareSIUnit \moLar            {\mole\per\liter}
\DeclareSIUnit \MolMass          {\gram\per\mole}
\DeclareSIUnit \normal           {\textsc{n}}
\DeclareSIUnit \torr             {Torr}

\hook_gput_code:nnn {begindocument/before} {chemmacros}
  {
    \chemmacros_if_package_loaded:nF {chemstyle}
      {
        \DeclareSIUnit {\cmc  } {\cubic\centi\metre}
        \DeclareSIUnit {\molar} {\mole\per\cubic\deci\metre}
        \DeclareSIUnit {\Molar} {\textsc{m}}
      }
  }

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{reactants}{2021/07/24 typeset reactants and data}
% idea and main development of this module: Sonja K.

\RequirePackage {chemnum}

\cs_generate_variant:Nn \chemnum_cmpd:nnnn {nnne}
\cs_generate_variant:Nn \chemnum_init:nn {ne}
\cs_generate_variant:Nn \chemnum_get_subcompound:nn {nV}

% --------------------------------------------------------------------------
\msg_new:nnn {chemmacros} {reactant-name}
  {
    The~ reactant~ `#1'~ has~ been~ defined~ without~ a~ name!~
    \msg_line_context:
  }
  
\msg_new:nnn {chemmacros} {undefined-key}
  {
    The~ reactant~ key~ `#1'~ has~ not~ been~ defined~ using~
    \token_to_str:N \DeclareChemReactant \c_space_tl \msg_line_context:
  }
  
\msg_new:nnn {chemmacros} {double-defined-key}
  {
    The~ reactant~ key~ `#1'~ has~ already~ been~ defined~ using~
    \token_to_str:N \DeclareChemReactant \c_space_tl \msg_line_context:
  }
  
\msg_new:nnn {chemmacros} {double-defined-key-acronym}
  {
    The~ reactant~ key~ `#1'~ has~ already~ been~ defined~ using~
    \token_to_str:N \DeclareAcronym \c_space_tl \msg_line_context:
  }
  
\msg_new:nnn {chemmacros} {incompatible-equivalents}
  {
    Incompatible~ options~ `equivalents=false'~ and~ `main=equiv'~ detected.~
    `equivalents=false'~ will~ be~ ignored~ \msg_line_context:
  }
  
\msg_new:nnn {chemmacros} {acronym-support}
  {
    \token_to_str:N #1 is~ only~ available~ when~ setting~ the~
    `acronym-support'~ option~ accordingly~ \msg_line_context:
  }
  
\msg_new:nnn {chemmacros} {missing-printreactants-style}
  {
    \token_to_str:N \printreactants \c_space_tl\token_to_str:N was~ used~ without~ a~ 
    `printreactants-style'~ option,~ thus~ no~ list~ is~ printed~ \msg_line_context:
  }
  
\msg_new:nnn {chemmacros} {package-not-loaded}
  { The~ command~ \token_to_str:N #1 requires~ the~ package~ `#2'. }

% --------------------------------------------------------------------------
\seq_new:N \l__chemmacros_reactants_tmpa_seq

\bool_new:N \l__chemmacros_reactants_switch_bool
\bool_new:N \l__chemmacros_reactants_initiate_bool
\bool_new:N \l__chemmacros_reactants_equivalents_bool

\bool_new:N \l__chemmacros_reactants_nmo_bool
\bool_new:N \l__chemmacros_reactants_mno_bool
\bool_new:N \l__chemmacros_reactants_mon_bool

\bool_new:N \l__chemmacros_reactants_snm_bool
\bool_new:N \l__chemmacros_reactants_smn_bool

\bool_new:N \l__chemmacros_reactants_acronym_support_bool
\bool_new:N \l__chemmacros_reactants_printreactants_style_bool

\str_new:N \l__chemmacros_reactants_acronym_support_str
\str_new:N \l__chemmacros_reactants_printreactants_style_str
\str_new:N \l__chemmacros_reactants_main_str
\str_new:N \l__chemmacros_reactants_name_str

\tl_new:N \l__chemmacros_mass_unit_tl
\tl_new:N \l__chemmacros_volume_unit_tl
\tl_new:N \l__chemmacros_amount_unit_tl
\tl_new:N \l__chemmacros_concentration_unit_tl
\tl_new:N \l__chemmacros_equiv_unit_tl
\tl_new:N \l__chemmacros_fraction_unit_tl
\tl_new:N \l__chemmacros_purity_unit_tl
\tl_new:N \l__chemmacros_solution_name_tl

\chemmacros_define_keys:nn {reactants}
  {
    mass-unit .tl_set:N  = \l__chemmacros_mass_unit_tl ,
    mass-unit .initial:n = \gram ,
    %%
    volume-unit .tl_set:N  = \l__chemmacros_volume_unit_tl ,
    volume-unit .initial:n = \milli\liter ,
    %%
    amount-unit .tl_set:N  = \l__chemmacros_amount_unit_tl ,
    amount-unit .initial:n = \milli\mole ,
    %%
    concentration-unit .tl_set:N  = \l__chemmacros_concentration_unit_tl ,
    concentration-unit .initial:n = \Molar ,
    %%
    equiv-unit .tl_set:N  = \l__chemmacros_equiv_unit_tl ,
    equiv-unit .initial:n = eq ,
    %%
    fraction-unit .tl_set:N  = \l__chemmacros_fraction_unit_tl ,
    fraction-unit .initial:n = w/w \percent ,
    %%
    purity-unit .tl_set:N  = \l__chemmacros_purity_unit_tl ,
    purity-unit .initial:n = \percent ,
    %%
    solution-name .tl_set:N  = \l__chemmacros_solution_name_tl ,
    solution-name .initial:n = \chemmacros_translate:n {solution} ,
    %%
    switch .bool_set:N = \l__chemmacros_reactants_switch_bool ,
    switch .initial:n  = false ,
    %%
    initiate .bool_set:N = \l__chemmacros_reactants_initiate_bool ,
    initiate .initial:n  = false ,
    %%
    equivalents .bool_set_inverse:N = \l__chemmacros_reactants_equivalents_bool ,
    equivalents .initial:n  = true,
    %%
    reactant-output-style .choice: , 
    reactant-output-style / name-main-other .code:n =
      \bool_set_true:N \l__chemmacros_reactants_nmo_bool
      \bool_set_false:N \l__chemmacros_reactants_mno_bool
      \bool_set_false:N \l__chemmacros_reactants_mon_bool ,
    reactant-output-style / main-name-other .code:n =
      \bool_set_false:N \l__chemmacros_reactants_nmo_bool
      \bool_set_true:N \l__chemmacros_reactants_mno_bool
      \bool_set_false:N \l__chemmacros_reactants_mon_bool ,
    reactant-output-style / main-other-name .code:n =
      \bool_set_false:N \l__chemmacros_reactants_nmo_bool
      \bool_set_false:N \l__chemmacros_reactants_mno_bool
      \bool_set_true:N \l__chemmacros_reactants_mon_bool ,
    reactant-output-style .initial:n  = name-main-other ,
    %%
    solvent-output-style .choice: ,
    solvent-output-style / main-name .code:n =
      \bool_set_false:N \l__chemmacros_reactants_snm_bool
      \bool_set_true:N \l__chemmacros_reactants_smn_bool ,
    solvent-output-style / name-main .code:n =
        \bool_set_true:N \l__chemmacros_reactants_snm_bool
        \bool_set_false:N \l__chemmacros_reactants_smn_bool ,
    solvent-output-style .initial:n  = main-name ,
    %%
    main .choice: , 
    main / amount .code:n =
      \str_set:Nn \l__chemmacros_reactants_main_str {amount} ,
    main / equiv .code:n = 
      \str_set:Nn \l__chemmacros_reactants_main_str {equiv} ,
    main / default .code:n =
      \str_set:Nn \l__chemmacros_reactants_main_str {default} ,
    main .initial:n  = default ,
    %%
    acronym-support .choice: , 
    acronym-support / glossaries-extra .code:n =
      \bool_set_true:N \l__chemmacros_reactants_acronym_support_bool
      \str_set:Nn \l__chemmacros_reactants_acronym_support_str {glossaries}
      \RequirePackage [acronyms] {glossaries-extra} ,
    acronym-support / acro .code:n =
      \bool_set_true:N \l__chemmacros_reactants_acronym_support_bool
      \str_set:Nn \l__chemmacros_reactants_acronym_support_str {acro}
      \RequirePackage {acro} ,
    acronym-support / none .code:n =
      \bool_set_false:N \l__chemmacros_reactants_acronym_support_bool
      \str_clear:N \l__chemmacros_reactants_acronym_support_str ,
    acronym-support .initial:n  = none ,
    %%
    printreactants-style .choice: , 
    printreactants-style / xltabular .code:n =
      \bool_set_true:N \l__chemmacros_reactants_printreactants_style_bool
      \str_set:Nn \l__chemmacros_reactants_printreactants_style_str {xltabular}
      \RequirePackage {xltabular} ,
    printreactants-style / longtable .code:n =
      \bool_set_true:N \l__chemmacros_reactants_printreactants_style_bool
      \str_set:Nn \l__chemmacros_reactants_printreactants_style_str {longtable}
      \RequirePackage {longtable} ,
    printreactants-style / none .code:n =
      \bool_set_false:N \l__chemmacros_reactants_printreactants_style_bool
      \str_clear:N \l__chemmacros_reactants_printreactants_style_str ,
    printreactants-style .initial:n  = none
  }

% --------------------------------------------------------------------------
% #1: key
% #2: properties
\NewDocumentCommand \DeclareChemReactant {mm}
  { \chemmacros_declare_reactant:nn {#1} {#2} }

% #1: key
% #2: properties
\cs_new_protected:Npn \chemmacros_declare_reactant:nn #1#2 
  {
    \cs_if_exist:cT 
      {l__chemmacros_reactants_#1_prop} 
      {\msg_error:nnn {chemmacros} {double-defined-key} {#1} }
    \prop_new:c {l__chemmacros_reactants_#1_prop}
    \__chemmacros_reactants_set_properties:nn {#1} {#2}
    % check if name given:
    \__chemmacros_reactants_if_property:nnF {#1} {name}
      { \msg_error:nnn {chemmacros} {reactant-name} {#1} }
    % check if number given; else use key: 
    \__chemmacros_reactants_if_property:nnF {#1} {number}
      { \__chemmacros_reactants_set_properties:nn {#1} { number = #1 } }
    \bool_if:NT \l__chemmacros_reactants_initiate_bool
      {
        \hook_gput_code:nnn {begindocument} {chemmacros}
          { \chemnum_init:ne {} { \__chemmacros_reactants_item:nn {#1} {number} } }
      }
    \bool_if:NT \l__chemmacros_reactants_acronym_support_bool
      {
        \str_case:Vn \l__chemmacros_reactants_acronym_support_str
          {
            {glossaries}
            {
              \chemmacros_if_package_loaded:nTF {glossaries-extra}
                {
                  \__chemmacros_reactants_if_property:nnT {#1} {short}
                    {
                      \exp_args:Nnxx
                      \newacronym
                        {#1}
                        { \__chemmacros_reactants_item:nn {#1} {short} }
                        { \__chemmacros_reactants_item:nn {#1} {name} }
                    }
                }
                {
                  \msg_error:nnnn
                    {chemmacros}
                    {package-not-loaded}
                    { \printreactants }
                    {glossaries-extra}
                }
            }
            {acro}
            {
              \__chemmacros_reactants_if_property:nnT {#1} {short}
                {
                  \chemmacros_if_package_loaded:nTF {acro}
                    {
                      \acro_if_defined:nT {#1}
                        { \msg_error:nnn {chemmacros} {double-defined-key-acronym} {#1} }
                      \exp_args:Nnx
                      \DeclareAcronym {#1} {
                        short = \__chemmacros_reactants_item:nn {#1} {short} ,
                        long  = \__chemmacros_reactants_item:nn {#1} {name}
                      }
                    }
                    {
                      \msg_error:nnnn
                        {chemmacros}
                        {package-not-loaded}
                        { \printreactants }
                        {acro}
                    }
                }
            }
          }
      }
  }

% #1: key
% #2: properties
\cs_new_protected:Npn \__chemmacros_reactants_set_properties:nn #1#2
  {
    \cs_set_protected:Npn \__chemmacros_reactants_property:nn ##1##2
      {
        \str_case:nnF {##1}
          { {name} { \__chemmacros_reactants_put:nnn {#1} {##1} {##2} } }
          { \__chemmacros_reactants_put:nnn {#1} {##1} {##2} }
      }
    \cs_set_protected:Npn \__chemmacros_reactants_property:n ##1
      { \__chemmacros_reactants_put:nnn {#1} {##1} {} }
    \keyval_parse:NNn
      \__chemmacros_reactants_property:n
      \__chemmacros_reactants_property:nn
      {#2}
  }

% #1: key
% #2: property
\prg_new_conditional:Npnn \__chemmacros_reactants_if_property:nn #1#2 {p,T,F,TF}
  {
    \prop_if_in:cnTF {l__chemmacros_reactants_#1_prop} {#2}
      { \prg_return_true: }
      { \prg_return_false: }
  }

% #1: key
% #2: property
\cs_new:Npn \__chemmacros_reactants_item:nn #1#2
  { \prop_item:cn {l__chemmacros_reactants_#1_prop} {#2} }

% #1: key
% #2: property
% #3: value
\cs_new_protected:Npn \__chemmacros_reactants_put:nnn #1#2#3
  { \prop_put:cnn {l__chemmacros_reactants_#1_prop} {#2} {#3} }
  
% --------------------------------------------------------------------------
% #1: boolean &gt; no name
% #2: boolean: if true, allow no properties and use cmpd+ 
% #3: properties and options
% #4: key
\NewDocumentCommand \reactant {st+O{}m}
  {
    \group_begin:
      \str_set:Nn \l__chemmacros_reactants_name_str {regular}
      \chemmacros_reactant:nnnn {#1} {#2} {#3} {#4}
    \group_end:
  }
  
% #1: boolean &gt; no name
% #2: boolean: if true, allow no properties and use cmpd+ 
% #3: properties and options
% #4: key
\NewDocumentCommand \reactants {st+O{}m}
  {
    \group_begin:
      \bool_if:NTF \l__chemmacros_reactants_acronym_support_bool
        {
          \str_set:Nn \l__chemmacros_reactants_name_str {short}
          \chemmacros_reactant:nnnn {#1} {#2} {#3} {#4}
        }
        { \msg_error:nnn {chemmacros} {acronym-support} { \reactants } }
    \group_end:
  }
  
% #1: boolean &gt; no name
% #2: boolean: if true, allow no properties and use cmpd+ 
% #3: properties and options
% #4: key
\NewDocumentCommand \reactantl {st+O{}m}
  {
    \group_begin:
      \bool_if:NTF \l__chemmacros_reactants_acronym_support_bool
        {
          \str_set:Nn \l__chemmacros_reactants_name_str {long}
          \chemmacros_reactant:nnnn {#1} {#2} {#3} {#4}
        }
        { \msg_error:nnn {chemmacros} {acronym-support} { \reactantl } }
    \group_end:
  }
  
% #1: boolean &gt; no name
% #2: boolean: if true, allow no properties and use cmpd+ 
% #3: properties and options
% #4: key
\NewDocumentCommand \Reactant {st+O{}m}
  {
    \group_begin:
      \str_set:Nn \l__chemmacros_reactants_name_str {upper}
      \chemmacros_reactant:nnnn {#1} {#2} {#3} {#4}
    \group_end:
  }


% #1: boolean &gt; no name
% #2: boolean: if true, allow no properties and use cmpd+ 
% #3: properties and options
% #4: key
\cs_new_protected:Npn \chemmacros_reactant:nnnn #1#2#3#4
  {
    \group_begin:
      \bool_if:NT \l__chemmacros_reactants_nmo_bool
        {
          \__chemmacros_reactants_set_properties:nn {#4} {#3}
          % name:
          \chemmacros_reactants_name:nnnn {#1} {#3} {#4} {#2}
          \chemmacros_reactants_if_any:nT {#4} {~(}
          % main:
          \__chemmacros_reactants_mainproperty:nn {#3} {#4}
          \bool_lazy_and:nnT
            { \chemmacros_reactants_if_main_p:n {#4} }
            { \chemmacros_reactants_if_other_p:n {#4} }
            {,~}
          % others:
          \chemmacros_reactants_properties:nn {#3} {#4}
          \chemmacros_reactants_if_any:nT {#4} {)}
        }
      \bool_if:NT \l__chemmacros_reactants_mno_bool
        {
          \__chemmacros_reactants_set_properties:nn {#4} {#3}
          % main:
          \__chemmacros_reactants_mainproperty:nn {#3} {#4}
          \chemmacros_reactants_if_main:nT {#4} {~}
          % name:
          \chemmacros_reactants_name:nnnn {#1} {#3} {#4} {#2}
          % others:
          \chemmacros_reactants_if_other:nT {#4} {~(}
          \chemmacros_reactants_properties:nn {#3} {#4}
          \chemmacros_reactants_if_other:nT {#4} {)}
        }
      \bool_if:NT \l__chemmacros_reactants_mon_bool
        {
          \__chemmacros_reactants_set_properties:nn {#4} {#3}
          % main:
          \__chemmacros_reactants_mainproperty:nn {#3} {#4}
          \chemmacros_reactants_if_main:nT {#4} {~}
          % others:
          \chemmacros_reactants_if_other:nT {#4} {(}
          \chemmacros_reactants_properties:nn {#3} {#4}
          \chemmacros_reactants_if_other:nT {#4} {)~}
          % name
          \chemmacros_reactants_name:nnnn {#1} {#3} {#4} {#2}
        }
    \group_end:
  }

% #1: key
\prg_new_conditional:Npnn \chemmacros_reactants_if_main:n #1 {p,T,F,TF}
  {
    \bool_lazy_or:nnTF
      { \__chemmacros_reactants_if_property_p:nn {#1} {mass} }
      { \__chemmacros_reactants_if_property_p:nn {#1} {volume} }
      { \prg_return_true: }
      {
        \str_case:VnF \l__chemmacros_reactants_main_str
          {
            {amount} {
              \__chemmacros_reactants_if_property:nnTF {#1} {amount}
                { \prg_return_true: }
                { \prg_return_false: }
            }
            {equiv} {
              \__chemmacros_reactants_if_property:nnTF {#1} {equiv}
                { \prg_return_true: }
                { \prg_return_false: }
            }
          }
          { \prg_return_false: }
      }
  }

% #1: key
\prg_new_conditional:Npnn \chemmacros_reactants_if_other:n #1 {p,T,F,TF}
  {
    \bool_lazy_any:nTF
      {
        { \__chemmacros_reactants_if_property_p:nn {#1} {fraction} }
        { \__chemmacros_reactants_if_property_p:nn {#1} {purity} } 
        { \__chemmacros_reactants_if_property_p:nn {#1} {concentration} }
        { \__chemmacros_reactants_if_property_p:nn {#1} {solvent} }
      }
      { \prg_return_true: }
      {
        \str_case:VnF \l__chemmacros_reactants_main_str
          {
            {default} {
             \bool_lazy_or:nnTF
                { \__chemmacros_reactants_if_property_p:nn {#1} {amount} }
                {
                  \bool_lazy_and_p:nn
                    { \__chemmacros_reactants_if_property_p:nn {#1} {equiv} }
                    { !\l__chemmacros_reactants_equivalents_bool }
                }
                { \prg_return_true: }
                { \prg_return_false: }
            }
            {amount} {
              \bool_if:NTF \l__chemmacros_reactants_equivalents_bool
                { \prg_return_false: }
                {
                  \__chemmacros_reactants_if_property:nnTF {#1} {equiv}
                    { \prg_return_true: }
                    { \prg_return_false: }
                }
            }
            {equiv} {
              \__chemmacros_reactants_if_property:nnTF {#1} {amount}
                { \prg_return_true: }
                { \prg_return_false: }
            }
          }
          { \prg_return_false: }
      }
  }

% #1: key
\prg_new_conditional:Npnn \chemmacros_reactants_if_any:n #1 {T,F,TF}
  {
    \bool_lazy_any:nTF
      {
        { \__chemmacros_reactants_if_property_p:nn {#1} {mass} }
        { \__chemmacros_reactants_if_property_p:nn {#1} {volume} }
        { \__chemmacros_reactants_if_property_p:nn {#1} {fraction} }
        { \__chemmacros_reactants_if_property_p:nn {#1} {amount} }
        { \__chemmacros_reactants_if_property_p:nn {#1} {equiv} }
        { \__chemmacros_reactants_if_property_p:nn {#1} {purity} } 
        { \__chemmacros_reactants_if_property_p:nn {#1} {concentration} }
        { \__chemmacros_reactants_if_property_p:nn {#1} {solvent} }
      }
      { \prg_return_true: }
      { \prg_return_false: }
  }
  
% #1: boolean &gt; no name
% #2: options and keys
% #3: key
% #4: boolean: if true, allow no properties and use cmpd+ 
\cs_new_protected:Npn \chemmacros_reactants_name:nnnn #1#2#3#4
  {
    \group_begin:
      \keys_set_known:nn {chemmacros/reactants} {#2}
      \bool_lazy_or:nnT 
        { \bool_lazy_and_p:nn {#1} { !\l__chemmacros_reactants_switch_bool } } 
        { !#1 }
        {
          \str_case:Vn \l__chemmacros_reactants_name_str
            {
              {regular}
              { \__chemmacros_reactants_item:nn {#3} {name} }
              {upper}
              { \__chemmacros_reactants_item:nn {#3} {upper-name} }
              {short}
              { 
                \str_case:Vn \l__chemmacros_reactants_acronym_support_str
                  {
                    {glossaries} { \glsxtrshort {#3} }
                    {acro} { \acs {#3} }
                  }
              }
              {long}
              { 
                \str_case:Vn \l__chemmacros_reactants_acronym_support_str
                  {
                    {glossaries} { \glsxtrlong {#3} }
                    {acro} { \acl {#3} }
                  }
              }
            }
        }
      \bool_if:nF {#1} { \nobreakspace }
      \bool_lazy_or:nnT
        { \bool_lazy_and_p:nn {#1} { \l__chemmacros_reactants_switch_bool } } 
        { !#1 }
        {
          \chemnum_cmpd:nnne
            { \c_false_bool }
            {#4}
            { }
            { \__chemmacros_reactants_item:nn {#3} {number} }
          % what is this for?
          % it causes problems when #3 is a combination of main and sub:
          % \bool_if:nF {#4}
          %   {
          %     \chemnum_compound_if_initiated:nF {#3}
          %       { \msg_warning:nnn {chemmacros} {undefined-key} {#3} }
          %   }
        }
    \group_end:
  }

% #1: options and properties
% #2: key
\cs_new_protected:Npn \chemmacros_reactants_properties:nn #1#2
  {
    \group_begin:
      \seq_clear:N \l__chemmacros_tmpa_seq
      \__chemmacros_reactants_set_properties:nn {#2} {#1}
      \keys_set_known:nn {chemmacros/reactants} {#1}
      \bool_lazy_any:nT
        {
          { \__chemmacros_reactants_if_property_p:nn {#2} {mass} }
          { \__chemmacros_reactants_if_property_p:nn {#2} {volume} }
          { \__chemmacros_reactants_if_property_p:nn {#2} {fraction} }
          { \__chemmacros_reactants_if_property_p:nn {#2} {amount} }
          { \__chemmacros_reactants_if_property_p:nn {#2} {equiv} }
          { \__chemmacros_reactants_if_property_p:nn {#2} {purity} } 
          { \__chemmacros_reactants_if_property_p:nn {#2} {concentration} }
          { \__chemmacros_reactants_if_property_p:nn {#2} {solvent} }
          { \__chemmacros_reactants_if_property_p:nn {#2} {fraction-unit} }
          { \__chemmacros_reactants_if_property_p:nn {#2} {amount-unit} }
          { \__chemmacros_reactants_if_property_p:nn {#2} {equiv-unit} }
          { \__chemmacros_reactants_if_property_p:nn {#2} {purity-unit} }
          { \__chemmacros_reactants_if_property_p:nn {#2} {concentration-unit} }
        }
        {
          \__chemmacros_reactants_change_unit:nnN
            {#2}
            {fraction-unit}
            \l__chemmacros_fraction_unit_tl
          \__chemmacros_reactants_change_unit:nnN
            {#2}
            {amount-unit}
            \l__chemmacros_amount_unit_tl
          \bool_if:NF \l__chemmacros_reactants_equivalents_bool
            {
              \__chemmacros_reactants_change_unit:nnN
                {#2}
                {equiv-unit}
                \l__chemmacros_equiv_unit_tl
            }
          \__chemmacros_reactants_change_unit:nnN
            {#2}
            {purity-unit}
            \l__chemmacros_purity_unit_tl
          \__chemmacros_reactants_change_unit:nnN
            {#2}
            {concentration-unit}
            \l__chemmacros_concentration_unit_tl
          \__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
            {#2}
            {fraction}
            \l__chemmacros_fraction_unit_tl
          \str_if_eq:VnF \l__chemmacros_reactants_main_str {amount}
            {
              \__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
                {#2}
                {amount}
                \l__chemmacros_amount_unit_tl
            }
          \bool_if:NTF \l__chemmacros_reactants_equivalents_bool
            {
              \str_if_eq:VnT \l__chemmacros_reactants_main_str {equiv}
                { \msg_warning:nnn {chemmacros} {incompatible-equivalents} {#1} }
            }
            {
              \str_if_eq:VnF \l__chemmacros_reactants_main_str {equiv}
                { 
                  \__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
                    {#2}
                    {equiv}
                    \l__chemmacros_equiv_unit_tl
                }
            }
          \__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
            {#2}
            {purity}
            \l__chemmacros_purity_unit_tl
          \__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
            {#2}
            {concentration}
            \l__chemmacros_concentration_unit_tl
          \seq_use:Nn \l__chemmacros_tmpa_seq {,~}
          \__chemmacros_reactants_add_solvent:Nnn
            {#2}
            {solvent}
          \l__chemmacros_solution_name_tl
        }
    \group_end:
  }

% #1: options and properties
% #2: key
\cs_new_protected:Npn \__chemmacros_reactants_mainproperty:nn #1#2
  {
    \group_begin:
      \seq_clear:N \l__chemmacros_tmpa_seq
      \__chemmacros_reactants_set_properties:nn {#2} {#1}
      \keys_set_known:nn {chemmacros/reactants} {#1}
      \bool_lazy_or:nnT
        { \__chemmacros_reactants_if_property_p:nn {#2} {mass-unit} }
        { \__chemmacros_reactants_if_property_p:nn {#2} {volume-unit} }
        {
          \__chemmacros_reactants_change_unit:nnN
            {#2}
            {mass-unit}
            \l__chemmacros_mass_unit_tl
          \__chemmacros_reactants_change_unit:nnN
            {#2}
            {volume-unit}
            \l__chemmacros_volume_unit_tl
        }
      \bool_lazy_and:nnT
        { \str_if_eq_p:Vn \l__chemmacros_reactants_main_str {amount} }
        { \__chemmacros_reactants_if_property_p:nn {#2} {amount-unit} }
        {
          \__chemmacros_reactants_change_unit:nnN
            {#2}
            {amount-unit}
            \l__chemmacros_amount_unit_tl
        }
      \bool_lazy_and:nnT
        { \str_if_eq_p:Vn \l__chemmacros_reactants_main_str {equiv} }
        { \__chemmacros_reactants_if_property_p:nn {#2} {equiv-unit} }
        {
          \__chemmacros_reactants_change_unit:nnN
            {#2}
            {equiv-unit}
            \l__chemmacros_equiv_unit_tl
        }
      \__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
        {#2}
        {mass}
        \l__chemmacros_mass_unit_tl
      \__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
        {#2}
        {volume}
        \l__chemmacros_volume_unit_tl
      \str_if_eq:VnT \l__chemmacros_reactants_main_str {amount}
        {
          \__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
            {#2}
            {amount}
            \l__chemmacros_amount_unit_tl
        }
      \str_if_eq:VnT \l__chemmacros_reactants_main_str {equiv}
        {
          \__chemmacros_reactants_add_property:NnnV \l__chemmacros_tmpa_seq
            {#2}
            {equiv}
            \l__chemmacros_equiv_unit_tl
        }
      \seq_if_empty:NF \l__chemmacros_tmpa_seq
        { \seq_use:Nn \l__chemmacros_tmpa_seq {,~} }
    \group_end:
  }  

% #1: seq variable
% #2: key
% #3: property
% #4: unit
\cs_new_protected:Npn \__chemmacros_reactants_add_property:Nnnn #1#2#3#4 
  {
    \__chemmacros_reactants_if_property:nnT {#2} {#3}
      {
        \seq_put_right:Ne #1 
          { \qty { \__chemmacros_reactants_item:nn {#2} {#3} } { \exp_not:n {#4} } } 
      }
  }
\cs_generate_variant:Nn \__chemmacros_reactants_add_property:Nnnn {NnnV}  
  
% #1: key
% #2: property (name of solvent)
% #3: linking text
\cs_new_protected:Npn \__chemmacros_reactants_add_solvent:Nnn #1#2#3 
  {
    \__chemmacros_reactants_if_property:nnT {#1} {#2} 
      {
        \c_space_tl
        \l__chemmacros_solution_name_tl
        \c_space_tl
        \__chemmacros_reactants_item:nn {#1} {#2}  
      }
  }
\cs_generate_variant:Nn \__chemmacros_reactants_add_solvent:Nnn {NnV}

% #1: key
% #2: property 
% #3: new unit
\cs_new_protected:Npn \__chemmacros_reactants_change_unit:nnN #1#2#3
  {
    \__chemmacros_reactants_if_property:nnT {#1} {#2} 
      { \prop_get:cnN {l__chemmacros_reactants_#1_prop} {#2} #3 }
  }

% #1: properties and options
% #2: key
\NewDocumentCommand \solvent {O{}m}
  {
    \group_begin:
      \str_set:Nn \l__chemmacros_reactants_name_str {regular}
      \chemmacros_solvent:nn {#1} {#2}
    \group_end:
  }
  
% #1: properties and options
% #2: key
\NewDocumentCommand \solvents {O{}m}
  {
    \group_begin:
      \bool_if:NTF \l__chemmacros_reactants_acronym_support_bool
        {
          \str_set:Nn \l__chemmacros_reactants_name_str {short}
          \chemmacros_solvent:nn {#1} {#2}
        }
        { \msg_error:nnn {chemmacros} {acronym-support} { \solvents } }
    \group_end:
  }
 
% #1: properties and options
% #2: key
\NewDocumentCommand \solventl {O{}m}
  {
    \group_begin:
      \bool_if:NTF \l__chemmacros_reactants_acronym_support_bool
        {
          \str_set:Nn \l__chemmacros_reactants_name_str {long}
          \chemmacros_solvent:nn {#1} {#2}
        }
        { \msg_error:nnn {chemmacros} {acronym-support} { \solventl } }
    \group_end:
  }
  
% #1: properties and options
% #2: key
\NewDocumentCommand \Solvent {O{}m}
  {
    \group_begin:
      \str_set:Nn \l__chemmacros_reactants_name_str {upper}
      \chemmacros_solvent:nn {#1} {#2}
    \group_end:
  }


% #1: options and properties
% #3: key  
\cs_new_protected:Npn \chemmacros_solvent:nn #1#2
  {
    \group_begin:
      \bool_if:NT \l__chemmacros_reactants_snm_bool
        {
          \__chemmacros_reactants_set_properties:nn {#2} {#1}
          \chemmacros_solvent_name:nn {#1} {#2}
          \chemmacros_reactants_if_main:nT {#2} {~(}
          \chemmacros_solvent_properties:nn {#1} {#2}
          \chemmacros_reactants_if_main:nT {#2} {)}
        }
      \bool_if:NT \l__chemmacros_reactants_smn_bool
        {
          \__chemmacros_reactants_set_properties:nn {#2} {#1}
          \chemmacros_solvent_properties:nn {#1} {#2}
          \chemmacros_reactants_if_main:nT {#2} {~}
          \chemmacros_solvent_name:nn {#1} {#2}
        }
    \group_end:
  }
  
% #1: options and properties
% #3: key
\cs_new_protected:Npn \chemmacros_solvent_properties:nn #1#2
  {
    \group_begin:
      \__chemmacros_reactants_set_properties:nn {#2} {#1}
      \keys_set_known:nn {chemmacros/reactants} {#1}
        \bool_lazy_or:nnT
          { \__chemmacros_reactants_if_property_p:nn {#2} {volume} }
          { \__chemmacros_reactants_if_property_p:nn {#2} {volume-unit} }
          {
            \__chemmacros_reactants_change_unit:nnN {#2}
              {volume-unit}
              \l__chemmacros_volume_unit_tl 
            \qty
              { \__chemmacros_reactants_item:nn {#2} {volume} }
              { \l__chemmacros_volume_unit_tl }
            
          }
      \group_end:
  }

% #1: options
% #2: key 
\cs_new_protected:Npn \chemmacros_solvent_name:nn #1#2
  {
    \group_begin:
      \keys_set_known:nn {chemmacros/reactants} {#1}
      \str_case:Vn \l__chemmacros_reactants_name_str
        {
          {regular}
          { \__chemmacros_reactants_item:nn {#2} {name} }
          {upper}
          { \__chemmacros_reactants_item:nn {#2} {upper-name} }
          {short}
          {
            \str_case:Vn \l__chemmacros_reactants_acronym_support_str
              {
                {glossaries} { \glsxtrshort {#2} }
                {acro} { \acs {#2} }
              }
           }
          {long}
          {
            \str_case:Vn \l__chemmacros_reactants_acronym_support_str
              {
                {glossaries} { \glsxtrlong {#2} }
                {acro} { \acl {#2} }
              }
          }
        }
    \group_end:
  }

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

% #1: full ID
\DeclareExpandableDocumentCommand \reactantplain {m}
  { 
    \chemmacros_if_package_loaded:nF {hyperref} 
      {
        \msg_expandable_error:nnnn
          {chemmacros}
          {package-not-loaded}
          { \reactantplain }
          {hyperref}
      }
    \__chemmacros_reactants_if_property:nnF {#1} {bookmark}
      { \msg_expandable_error:nnn {chemmacros} {reactant-bookmark} {#1} }
    \texorpdfstring
      { \__chemmacros_reactants_item:nn {#1} {name} ~ \cmpd+ {#1} }
      { \__chemmacros_reactants_item:nn {#1} {bookmark} \space \cmpdplain {#1} }
  }
  
% #1: full ID
\DeclareExpandableDocumentCommand \Reactantplain {m}
  { 
    \chemmacros_if_package_loaded:nF {hyperref} 
      {
        \msg_expandable_error:nnnn
          {chemmacros}
          {package-not-loaded}
          { \reactantplain }
          {hyperref}
      }
    \__chemmacros_reactants_if_property:nnF {#1} {upper-bookmark}
      { \msg_expandable_error:nnn {chemmacros} {reactant-bookmark} {#1} }
    \texorpdfstring
      { \__chemmacros_reactants_item:nn {#1} {upper-name} ~ \cmpd+ {#1} }
      { \__chemmacros_reactants_item:nn {#1} {upper-bookmark} \space \cmpdplain {#1} }
  }
  
  
% #1: main Id
% #2: sub ID
\DeclareExpandableDocumentCommand \submainreactantplain {mm}
  { 
    \chemmacros_if_package_loaded:nF {hyperref} 
      {
        \msg_expandable_error:nnnn
          {chemmacros}
          {package-not-loaded}
          { \submainreactantplain }
          {hyperref}
      }
    \__chemmacros_reactants_if_property:nnF
      { #1 \l_chemnum_compound_separator_tl #2 }
      {bookmark}
      { \msg_expandable_error:nnn {chemmacros} {reactant-bookmark} {#1.#2} }
    \texorpdfstring
      {
        \__chemmacros_reactants_item:nn
          { #1 \l_chemnum_compound_separator_tl #2 }
          {name}
        \c_space_tl
        \cmpd+ {#1.#2}
      }
      {
        \__chemmacros_reactants_item:nn
          { #1 \l_chemnum_compound_separator_tl #2 }
          {bookmark}
        \space \submaincmpdplain {#1} {#2}
      }
  }
  

% #1: main Id
% #2: sub ID
\DeclareExpandableDocumentCommand \Submainreactantplain {mm}
  { 
    \chemmacros_if_package_loaded:nF {hyperref} 
      {
        \msg_expandable_error:nnnn
          {chemmacros}
          {package-not-loaded}
          { \submainreactantplain }
          {hyperref}
      }
    \__chemmacros_reactants_if_property:nnF
      { #1 \l_chemnum_compound_separator_tl #2 }
      {upper-bookmark}
      { \msg_expandable_error:nnn {chemmacros} {reactant-bookmark} {#1.#2} }
    \texorpdfstring
      {
        \__chemmacros_reactants_item:nn
          { #1 \l_chemnum_compound_separator_tl #2 }
          {upper-name}
        \c_space_tl
        \cmpd+ {#1.#2}
      }
      {
        \__chemmacros_reactants_item:nn
          { #1 \l_chemnum_compound_separator_tl #2 }
          {upper-bookmark}
        \space \submaincmpdplain {#1} {#2}
      }
  }
  

% #1: full ID
\DeclareExpandableDocumentCommand \solventplain {m}
  { 
    \chemmacros_if_package_loaded:nF {hyperref} 
      {
        \msg_expandable_error:nnnn
          {chemmacros}
          {package-not-loaded}
          { \solventplain }
          {hyperref}
        }
      \__chemmacros_reactants_if_property:nnF {#1} {bookmark}
        { \msg_expandable_error:nnn {chemmacros} {reactant-bookmark} {#1} }
    \texorpdfstring
      { \__chemmacros_reactants_item:nn {#1} {name} ~ }
      { \__chemmacros_reactants_item:nn {#1} {bookmark} ~ }
  } 
  
% #1: full ID
\DeclareExpandableDocumentCommand \Solventplain {m}
  { 
    \chemmacros_if_package_loaded:nF {hyperref} 
      {
        \msg_expandable_error:nnnn
          {chemmacros}
          {package-not-loaded}
          { \solventplain }
          {hyperref}
        }
      \__chemmacros_reactants_if_property:nnF {#1} {upper-bookmark}
        { \msg_expandable_error:nnn {chemmacros} {reactant-bookmark} {#1} }
    \texorpdfstring
      { \__chemmacros_reactants_item:nn {#1} {upper-name} ~ }
      { \__chemmacros_reactants_item:nn {#1} {upper-bookmark} ~ }
  } 
  
% --------------------------------------------------------------------------
% #1: star: include ID in table
\NewDocumentCommand \printreactants {s}
  {
    \group_begin:
      \chemmacros_set_keys:nn {reactants} { switch = false }
      \int_step_variable:nNn
        { \seq_count:N \g_chemnum_initiated_compounds_seq }
        \l__chemmacros_reactants_tmpa_tl 
        {
          \seq_put_right:Nx 
            \l__chemmacros_reactants_tmpa_seq
            {
              \chemnum_cmpd:nnne { \c_false_bool } { \c_true_bool } {}
                {
                  \seq_item:NV
                    \g_chemnum_initiated_compounds_seq
                    \l__chemmacros_reactants_tmpa_tl
                }
              &amp; 
              \bool_if:nT {#1}
                {
                  \seq_item:NV
                    \g_chemnum_initiated_compounds_seq
                    \l__chemmacros_reactants_tmpa_tl
                  &amp;
                }
              % TODO: expl3-command ??
              \solvent
                {
                  \seq_item:NV
                    \g_chemnum_initiated_compounds_seq
                    \l__chemmacros_reactants_tmpa_tl
                }
              \tabularnewline
            }
          \tl_set:Nx
            \l__chemmacros_reactants_tmpb_tl
            {
              \seq_item:NV
                \g_chemnum_initiated_compounds_seq
                \l__chemmacros_reactants_tmpa_tl
            }
          \chemmacros_reactants_list_subreactant:Vn
            \l__chemmacros_reactants_tmpb_tl
            {#1}
        }
      % TODO: longtable ?
      %       table customizable?
      % first draft of two styles
      \par
      \noindent
      \bool_if:NTF \l__chemmacros_reactants_printreactants_style_bool
        {
          \str_case:Vn \l__chemmacros_reactants_printreactants_style_str
            {
              {xltabular}
              {
                \chemmacros_if_package_loaded:nTF {xltabular}
                  {	  
                    \bool_if:nTF {#1}
                      {
                        \begin {xltabular}
                          { \textwidth }
                          { @{}ll&gt;{\raggedright\arraybackslash}X@{} }
                      }
                      {
                        \begin {xltabular}
                          { \textwidth }
                          { @{}l&gt;{\raggedright\arraybackslash}X@{} }
                      }
                    \seq_use:Nn \l__chemmacros_reactants_tmpa_seq { }
                    \end{xltabular}
                  }
                  {
                    \msg_expandable_error:nnnn
                      {chemmacros}
                      {package-not-loaded}
                      { \printreactants }
                      {xltabular}
                  }
              }
              {longtable}
              {
                \chemmacros_if_package_loaded:nTF {longtable}
                  {	  
                    \bool_if:nTF {#1}
                      {
                        \begin {longtable}[l]
                          { @{}ll&gt;{\raggedright\arraybackslash}p{0.6\textwidth}@{} }
                      }
                      {
                        \begin {longtable}[l]
                        { @{}l&gt;{\raggedright\arraybackslash}p{0.9\textwidth}@{} }
                      }
                    \seq_use:Nn \l__chemmacros_reactants_tmpa_seq { }
                    \end{longtable}
                  }
                  {
                    \msg_expandable_error:nnnn
                      {chemmacros}
                      {package-not-loaded}
                      { \printreactants }
                      {longtable}
                  }
              }
            }
	}
        { \msg_warning:nn {chemmacros} {missing-printreactants-style} }
    \group_end:
  }

% #1: full ID
% #2: star, include ID in table
\cs_new_protected:Npn \chemmacros_reactants_list_subreactant:nn #1#2
  {
    \chemnum_if_subcompounds:nT {#1}
      {
        \int_step_variable:nNn
          { \chemnum_count_subcompounds:n {#1} } 
          \l__chemmacros_reactants_tmpa_tl 
          {
            \seq_put_right:Nx 
            \l__chemmacros_reactants_tmpa_seq
              {
                \chemnum_cmpd:nnne { \c_false_bool } { \c_true_bool } {}
                  {
                    \exp_not:n {#1}
                    \exp_not:V \l_chemnum_compound_separator_tl
                    \chemnum_get_subcompound:nV
                      {#1}
                      \l__chemmacros_reactants_tmpa_tl
                  }
                &amp; 
                \bool_if:nT {#2}
                  {
                    #1
                    \l_chemnum_compound_separator_tl
                    \chemnum_get_subcompound:nV
                      {#1}
                      \l__chemmacros_reactants_tmpa_tl
                    &amp;
                  }
                % TODO: expl3-command ??
                \solvent
                  {
                    #1
                    \l_chemnum_compound_separator_tl
                    \chemnum_get_subcompound:nV
                      {#1}
                      \l__chemmacros_reactants_tmpa_tl
                  }
                \tabularnewline
              }
          }
      }
  }
\cs_generate_variant:Nn \chemmacros_reactants_list_subreactant:nn {V}

% --------------------------------------------------------------------------
\ChemModuleEnd
\ChemModule{translations}{2022/02/24 translations for defined keys at one place}

\chemmacros_add_translations:nn {fallback} {
  phase-sld   = s ,
  phase-lqd   = l ,
  phase-gas   = g ,
  phase-aq    = aq ,
  solution    = solution~ in ,
  list-of-reactions = List~ of~ Reactions ,
  reaction    = reaction ,
  reactions   = reactions ,
  Reaction    = Reaction ,
  Reactions   = Reactions ,
  scheme-name = Scheme ,
  scheme-list = List~ of~ Schemes ,
  scheme      = scheme ,
  schemes     = schemes ,
  Scheme      = Scheme ,
  Schemes     = Schemes
}

\chemmacros_add_translations:nn {German} {
  K-acid      = \mathrm {s} ,
  phase-sld   = f ,
  phase-lqd   = f\/l ,
  solution    = L\"osung~ in ,
  list-of-reactions = Reaktionsverzeichnis ,
  reaction    = Reaktion ,
  reactions   = Reaktionen ,
  Reaction    = Reaktion ,
  Reactions   = Reaktionen ,
  scheme-name = Schema ,
  scheme-list = Verzeichnis~ der~ Schemata ,
  scheme      = Schema ,
  schemes     = Schemata ,
  Scheme      = Schema ,
  Schemes     = Schemata
}

\chemmacros_add_translations:nn {Danish} {
  K-acid      = \mathrm {s} ,
  K-water     = \mathrm {v} ,
  list-of-reactions = Reaktionsliste ,
  reaction    = reaktion ,
  reactions   = reaktioner ,
  Reaction    = Reaktion ,
  Reactions   = Reaktioner ,
  scheme-name = Skema ,
  scheme-list = Skemaliste ,
  scheme      = skema ,
  schemes     = skemaer ,
  Scheme      = Skema ,
  Schemes     = Skemaer
}

\chemmacros_add_translations:nn {Dutch} {
  K-acid      = \mathrm {z} ,
  list-of-reactions = Lijst~ van~ reacties ,
  reaction    = reactie ,
  reactions   = reacties ,
  Reaction    = Reactie ,
  Reactions   = Reacties
}

\chemmacros_add_translations:nn {Italian} {
  list-of-reactions = Elenco~ delle~ reazioni ,
  reaction    = reazione ,
  reactions   = reazioni ,
  Reaction    = Reazione ,
  Reactions   = Reazioni
}

\chemmacros_add_translations:nn {French} {
  list-of-reactions = Table~ des~ r\'{e}actions ,
  reaction    = r\'{e}action ,
  reactions   = r\'{e}actions ,
  Reaction    = R\'{e}action ,
  Reactions   = R\'{e}actions
}

\chemmacros_add_translations:nn {Norwegian} {
  list-of-reactions = Reaksjonsliste ,
  reaction    = reaksjon ,
  reactions   = reaksjoner ,
  Reaction    = Reaksjon ,
  Reactions   = Reaksjoner ,
  scheme-name = Skjema ,
  scheme-list = Skjemaliste ,
  scheme      = skjema ,
  schemes     = skjema ,
  Scheme      = Skjema ,
  Schemes     = Skjema
}

\chemmacros_add_translations:nn {Nynorsk} {
  reactions   = reaksjonar ,
  Reactions   = Reaksjonar
}

\ChemModuleEnd
</pre></body></html>