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#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102394.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102394
loop_
_publ_author_name
'Marsh, Richard E.'
_publ_section_title
;
 Space group Cc: an update
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               253
_journal_paper_doi               10.1107/S0108768104003878
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C44 H44 O12'
_chemical_formula_sum            'C44 H44 O12'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 103.59
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6450
_cell_length_b                   13.5100
_cell_length_c                   18.5600
_cell_volume                     3813.081
_cod_data_source_file            bk0142.cif
_cod_data_source_block           NUGZUK
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05

 Marking atoms 'C41', 'H39', 'H40', 'C42', 'H41' and 'C45?', 'H45?', 'H46?',
 'C46?', 'H47?' as belonging to disorder groups '1' and '2' respectively
 with the occupancies of 0.5 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-05

  Added moiety chemical formula from Marsh (2004) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2102394
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_disorder_group
O1 O -0.09360 0.18905 0.18135 1 .
C1 C -0.15400 0.25455 0.13835 1 .
C2 C -0.13575 0.29160 0.07270 1 .
C3 C -0.19695 0.35340 0.02815 1 .
H1 H -0.18735 0.37720 -0.01745 1 .
C4 C -0.27255 0.38025 0.05075 1 .
H2 H -0.31565 0.42010 0.01925 1 .
C5 C -0.28565 0.35000 0.11790 1 .
H3 H -0.33575 0.37230 0.13375 1 .
C6 C -0.22495 0.28570 0.16325 1 .
C7 C -0.23405 0.26815 0.24200 1 .
H4 H -0.29185 0.29285 0.24700 1 .
H5 H -0.23160 0.19620 0.25215 1 .
O2 O -0.10550 0.16665 0.35675 1 .
C8 C -0.09915 0.26825 0.35085 1 .
C9 C -0.16135 0.31950 0.29875 1 .
C10 C -0.15250 0.42210 0.29295 1 .
H6 H -0.19570 0.45785 0.25825 1 .
C11 C -0.08170 0.47310 0.33760 1 .
C12 C -0.02030 0.41980 0.38785 1 .
H7 H 0.02835 0.45380 0.41795 1 .
C13 C -0.02675 0.31710 0.39650 1 .
C14 C 0.05080 0.26175 0.44550 1 .
H8 H 0.05315 0.27590 0.49810 1 .
H17 H -0.04210 0.18980 0.06245 1 .
C29 C -0.12470 0.09415 0.19280 1 .
H19 H -0.18875 0.09345 0.17640 1 .
H20 H -0.10915 0.08020 0.24610 1 .
C30 C -0.08775 0.01645 0.15580 1 .
O5 O -0.05180 0.02190 0.10280 1 .
O6 O -0.09430 -0.07285 0.18680 1 .
C31 C -0.06460 -0.16065 0.15510 1 .
H21 H -0.07490 -0.21885 0.18335 1 .
H22 H -0.00185 -0.15455 0.15705 1 .
H23 H -0.09710 -0.16775 0.10360 1 .
C32 C -0.12065 0.13125 0.42335 1 .
H24 H -0.08535 0.17065 0.46470 1 .
H25 H -0.10020 0.06180 0.43030 1 .
C33 C -0.21840 0.13550 0.42700 1 .
O7 O -0.27780 0.14795 0.37435 1 .
O8 O -0.22505 0.12275 0.49475 1 .
C34 C -0.31485 0.11540 0.50450 1 .
H26 H -0.31335 0.10600 0.55710 1 .
H27 H -0.34450 0.05895 0.47605 1 .
H28 H -0.34690 0.17630 0.48685 1 .
C41 C -0.06815 0.58345 0.32370 0.5 1
H39 H -0.05475 0.61940 0.37140 0.5 1
H40 H -0.12240 0.61170 0.29180 0.5 1
C42 C 0.00640 0.59355 0.28670 0.5 1
H41 H 0.06425 0.60020 0.31600 0.5 1
C45? C 0.06815 0.58345 0.17630 0.5 2
H45? H 0.12315 0.62000 0.17810 0.5 2
H46? H 0.02150 0.61105 0.13575 0.5 2
C46? C 0.04250 0.59255 0.24860 0.5 2
H47? H 0.08685 0.59840 0.29310 0.5 2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139063501
