#------------------------------------------------------------------------------
#$Date: 2017-08-02 16:52:28 +0200 (Wed 02 de Aug de 2017) $
#$Revision: 199469 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/17/2101719.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_2101719
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;
 The perils of Cc revisited
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              317
_journal_page_last               322
_journal_paper_doi               10.1107/S010876819601381X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C16 H21 N O Cl3 Cu P'
_chemical_formula_sum            'C16 H21 Cl3 Cu N O P'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           CSD-QUEST3D-V5
_cell_angle_alpha                90
_cell_angle_beta                 91.00(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.700(10)
_cell_length_b                   12.600(10)
_cell_length_c                   24.45(2)
_cell_volume                     3912(5)
_cod_data_source_file            an0533.cif
_cod_data_source_block           CSD_CIF_MIF_CPOECU01
_cod_depositor_comments
;
  Marking attached hydrogen atoms.

  Antanas Vaitkus,
  2017-08-02

  Added moiety chemical formula from Marsh (1997) 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
  2013-11-06
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2101719
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
x,-y,-1/2+z
-1/2-x,-1/2-y,-z
-1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Cl1 .6802 .2586 -.0788 Cl 0
Cl2 .3830 .2434 -.0248 Cl 0
Cl3 .4944 .0935 -.1306 Cl 0
Cu1 .5078 .2474 -.0888 Cu 0
C1 .2962 .4876 -.0824 C 2
C2 .3722 .3519 -.2195 C 1
C3 .4652 .6052 -.1400 C 0
C4 .5392 .6030 -.1792 C 1
C5 .5957 .6980 -.1918 C 1
C6 .5724 .7910 -.1626 C 1
C7 .4932 .7906 -.1190 C 1
C8 .4399 .6935 -.1106 C 1
C9 .3328 .5056 -.0216 C 2
C10 .2943 .4521 .0737 C 3
C11 .1523 .5324 .0135 C 3
C12 .3374 .4428 -.1925 C 0
C13 .2586 .5078 -.2126 C 1
C14 .2062 .4810 -.2644 C 1
C15 .2424 .3896 -.2908 C 1
C16 .3243 .3238 -.2695 C 1
N1 .2490 .4652 .0157 N 1
O1 .4828 .3973 -.1120 O 0
P1 .4028 .4778 -.1292 P 0
loop_
_atom_type_symbol
C
Cl
Cu
N
O
P
