#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:22:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178384 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/06/4020663.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020663
loop_
_publ_author_name
'Kevin M. Shea'
'Kristina D. Closser'
'Miriam M. Quintal'
_publ_section_title
;
 Nicholas Reactions with Carboxylic Acids for
 the Synthesis of Macrocyclic Diolides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9088
_journal_page_last               9091
_journal_paper_doi               10.1021/jo051691q
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C34 H28 Co4 O16'
_chemical_formula_weight         928.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8662(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.99870(10)
_cell_length_b                   15.5029(3)
_cell_length_c                   16.5298(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1990.01(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.549
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13903(4) 0.18670(2) 0.06376(2) 0.05705(13) Uani 1 1 d . . .
Co2 Co 0.38592(5) 0.23981(3) 0.17304(2) 0.05968(14) Uani 1 1 d . . .
O1 O 0.4214(2) 0.20265(11) -0.08078(11) 0.0540(4) Uani 1 1 d . . .
O2 O 0.6769(2) 0.13984(14) -0.02810(14) 0.0740(6) Uani 1 1 d . . .
O3 O 0.0342(4) 0.1053(2) -0.0994(2) 0.1325(12) Uani 1 1 d . . .
O4 O -0.0474(4) 0.08469(19) 0.1647(2) 0.1144(9) Uani 1 1 d . . .
O5 O -0.0715(4) 0.3431(2) 0.0240(2) 0.1229(11) Uani 1 1 d . . .
O6 O 0.2698(4) 0.41942(19) 0.1793(2) 0.1226(11) Uani 1 1 d . . .
O7 O 0.3127(5) 0.1588(3) 0.32144(19) 0.1444(13) Uani 1 1 d . . .
O8 O 0.7602(3) 0.25612(19) 0.21777(19) 0.1127(10) Uani 1 1 d . . .
C1 C 0.3753(3) 0.14296(18) 0.09523(16) 0.0517(6) Uani 1 1 d . . .
C2 C 0.3702(3) 0.21785(17) 0.05521(16) 0.0491(6) Uani 1 1 d . . .
C3 C 0.4439(3) 0.26070(16) -0.00938(16) 0.0510(6) Uani 1 1 d . . .
H3 H 0.5670 0.2712 0.0134 0.061 Uiso 1 1 calc R . .
C4 C 0.5481(3) 0.14604(17) -0.08240(17) 0.0534(6) Uani 1 1 d . . .
C5 C 0.5035(4) 0.09381(18) -0.16184(18) 0.0650(7) Uani 1 1 d . . .
H5A H 0.5283 0.1281 -0.2067 0.078 Uiso 1 1 calc R . .
H5B H 0.3809 0.0820 -0.1757 0.078 Uiso 1 1 calc R . .
C6 C 0.6003(4) 0.00863(19) -0.15695(18) 0.0635(7) Uani 1 1 d . . .
H6A H 0.5803 -0.0163 -0.2123 0.076 Uiso 1 1 calc R . .
H6B H 0.7229 0.0195 -0.1375 0.076 Uiso 1 1 calc R . .
C7 C 0.5454(3) -0.05522(17) -0.09913(18) 0.0568(7) Uani 1 1 d . . .
H7A H 0.5728 -0.0310 -0.0434 0.068 Uiso 1 1 calc R . .
H7B H 0.4213 -0.0616 -0.1163 0.068 Uiso 1 1 calc R . .
C8 C 0.3562(4) 0.34470(18) -0.04263(19) 0.0631(7) Uani 1 1 d . . .
H8A H 0.2375 0.3326 -0.0709 0.076 Uiso 1 1 calc R . .
H8B H 0.3548 0.3825 0.0040 0.076 Uiso 1 1 calc R . .
C9 C 0.4417(4) 0.3913(2) -0.1022(2) 0.0783(9) Uani 1 1 d . . .
H9A H 0.5591 0.4050 -0.0732 0.094 Uiso 1 1 calc R . .
H9B H 0.4473 0.3524 -0.1475 0.094 Uiso 1 1 calc R . .
C10 C 0.3544(6) 0.4729(3) -0.1388(3) 0.1035(12) Uani 1 1 d . . .
H10 H 0.3997 0.4986 -0.1797 0.124 Uiso 1 1 calc R . .
C11 C 0.2328(8) 0.5103(3) -0.1224(3) 0.142(2) Uani 1 1 d . . .
H11A H 0.1811 0.4882 -0.0821 0.171 Uiso 1 1 calc R . .
H11B H 0.1915 0.5610 -0.1503 0.171 Uiso 1 1 calc R . .
C12 C 0.0703(4) 0.1356(3) -0.0353(2) 0.0826(10) Uani 1 1 d . . .
C13 C 0.0233(4) 0.1239(2) 0.1256(2) 0.0785(9) Uani 1 1 d . . .
C14 C 0.0101(4) 0.2835(2) 0.0402(2) 0.0783(9) Uani 1 1 d . . .
C15 C 0.3169(4) 0.3504(3) 0.1780(2) 0.0808(9) Uani 1 1 d . . .
C16 C 0.3408(5) 0.1902(3) 0.2645(2) 0.0893(11) Uani 1 1 d . . .
C17 C 0.6150(5) 0.2509(2) 0.2042(2) 0.0748(9) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C12 1.783(4) . ?
Co1 C14 1.810(4) . ?
Co1 C13 1.818(4) . ?
Co1 C2 1.949(2) . ?
Co1 C1 1.957(2) . ?
Co1 Co2 2.4761(5) . ?
Co2 C17 1.789(4) . ?
Co2 C16 1.808(4) . ?
Co2 C15 1.809(4) . ?
Co2 C2 1.951(3) . ?
Co2 C1 1.966(3) . ?
O1 C4 1.346(3) . ?
O1 C3 1.461(3) . ?
O2 C4 1.197(3) . ?
O3 C12 1.132(4) . ?
O4 C13 1.132(4) . ?
O5 C14 1.125(4) . ?
O6 C15 1.137(4) . ?
O7 C16 1.129(4) . ?
O8 C17 1.132(4) . ?
C1 C2 1.332(4) . ?
C1 C7 1.496(4) 3_655 ?
C2 C3 1.494(4) . ?
C3 C8 1.519(4) . ?
C4 C5 1.511(4) . ?
C5 C6 1.523(4) . ?
C6 C7 1.512(4) . ?
C8 C9 1.512(4) . ?
C9 C10 1.500(5) . ?
C10 C11 1.217(6) . ?
