#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/04/4020418.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_4020418
loop_
_publ_author_name
'Faiz Ahmed Khan'
'Jyotirmayee Dash'
'Ch. Sudheer'
'Nilam Sahu'
'Karuppasamy Parasuraman'
_publ_section_title
;
 Concise Synthesis of Novel Oxa-Bridged Compounds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7565
_journal_page_last               7577
_journal_paper_doi               10.1021/jo0507385
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C21 H24 Cl2 O12'
_chemical_formula_sum            'C21 H24 Cl2 O12'
_chemical_formula_weight         539.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.681(5)
_cell_angle_beta                 90.614(5)
_cell_angle_gamma                102.133(5)
_cell_formula_units_Z            2
_cell_length_a                   8.062(5)
_cell_length_b                   10.868(5)
_cell_length_c                   13.771(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1138.5(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.573
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4020418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 Cl 0.51622(10) 0.19028(9) 0.24742(7) 0.0434(3) Uani 1 1 d . . .
Cl2 Cl 0.41280(11) -0.17952(9) 0.25556(8) 0.0446(3) Uani 1 1 d . . .
O1 O 0.0720(3) 0.2688(2) 0.28554(16) 0.0315(5) Uani 1 1 d . . .
O2 O 0.2199(3) 0.1474(2) 0.04596(16) 0.0297(5) Uani 1 1 d . . .
O3 O 0.3088(3) 0.3523(2) 0.15791(17) 0.0340(6) Uani 1 1 d . . .
O4 O -0.0761(3) -0.2545(2) 0.21438(15) 0.0307(5) Uani 1 1 d . . .
O5 O 0.1451(3) -0.1448(2) 0.45531(16) 0.0301(5) Uani 1 1 d . . .
O6 O -0.3001(3) -0.3506(2) 0.32153(18) 0.0396(6) Uani 1 1 d . . .
O7 O 0.1131(3) -0.3463(2) 0.33918(17) 0.0335(5) Uani 1 1 d . . .
O8 O 0.1132(4) -0.2987(2) 0.10141(18) 0.0476(7) Uani 1 1 d . . .
O9 O -0.1862(3) 0.1620(2) 0.06080(19) 0.0419(6) Uani 1 1 d . . .
C1 C 0.1776(4) -0.0240(3) 0.2973(2) 0.0240(6) Uani 1 1 d . . .
H1 H 0.2560 0.0322 0.3536 0.029 Uiso 1 1 calc R . .
O10 O -0.1041(3) 0.3570(2) 0.17239(18) 0.0382(6) Uani 1 1 d . . .
O11 O -0.2674(3) -0.1627(2) 0.44098(18) 0.0421(6) Uani 1 1 d . . .
C2 C 0.0433(4) 0.1951(3) 0.1811(2) 0.0252(7) Uani 1 1 d . . .
C3 C 0.2260(4) 0.2232(3) 0.1430(2) 0.0252(7) Uani 1 1 d . . .
C4 C 0.2032(4) -0.1640(3) 0.2739(2) 0.0265(7) Uani 1 1 d . . .
C5 C -0.0100(4) -0.0394(3) 0.3283(2) 0.0237(6) Uani 1 1 d . . .
H5 H -0.0146 0.0116 0.3976 0.028 Uiso 1 1 calc R . .
C6 C 0.1919(4) 0.0347(3) 0.2075(2) 0.0240(6) Uani 1 1 d . . .
H6 H 0.2357 -0.0217 0.1510 0.029 Uiso 1 1 calc R . .
C7 C 0.1064(4) -0.2169(3) 0.3575(2) 0.0267(7) Uani 1 1 d . . .
O12 O 0.2911(3) 0.3158(2) 0.39896(18) 0.0480(7) Uani 1 1 d . . .
C8 C 0.0841(4) -0.2469(3) 0.1847(2) 0.0321(8) Uani 1 1 d . . .
C9 C 0.2969(4) 0.1756(3) 0.2294(2) 0.0258(7) Uani 1 1 d . . .
C10 C 0.0115(4) 0.0497(3) 0.1773(2) 0.0238(7) Uani 1 1 d . . .
H10 H -0.0270 -0.0040 0.1090 0.029 Uiso 1 1 calc R . .
C11 C -0.2226(4) -0.2301(3) 0.3692(2) 0.0273(7) Uani 1 1 d . . .
C12 C -0.0622(4) -0.1857(3) 0.3202(2) 0.0241(7) Uani 1 1 d . . .
C13 C -0.0972(4) 0.2346(3) 0.1303(2) 0.0248(7) Uani 1 1 d . . .
C14 C -0.1108(4) 0.0074(3) 0.2544(3) 0.0324(8) Uani 1 1 d . . .
H14A H -0.1570 0.0802 0.2905 0.039 Uiso 1 1 calc R . .
H14B H -0.2045 -0.0625 0.2200 0.039 Uiso 1 1 calc R . .
C15 C -0.2234(4) 0.4105(3) 0.1240(3) 0.0383(8) Uani 1 1 d . . .
H15A H -0.2109 0.3898 0.0528 0.058 Uiso 1 1 calc R . .
H15B H -0.2003 0.5034 0.1507 0.058 Uiso 1 1 calc R . .
H15C H -0.3375 0.3734 0.1366 0.058 Uiso 1 1 calc R . .
C16 C 0.2292(4) 0.2618(3) 0.3167(2) 0.0320(8) Uani 1 1 d . . .
C17 C 0.0294(5) -0.4183(3) 0.4061(3) 0.0440(9) Uani 1 1 d . . .
H17A H -0.0272 -0.3634 0.4541 0.066 Uiso 1 1 calc R . .
H17B H 0.1121 -0.4465 0.4410 0.066 Uiso 1 1 calc R . .
H17C H -0.0525 -0.4930 0.3680 0.066 Uiso 1 1 calc R . .
C18 C -0.4464(4) -0.4115(3) 0.3649(3) 0.0429(9) Uani 1 1 d . . .
H18A H -0.4287 -0.3854 0.4369 0.064 Uiso 1 1 calc R . .
H18B H -0.4629 -0.5046 0.3416 0.064 Uiso 1 1 calc R . .
H18C H -0.5453 -0.3852 0.3452 0.064 Uiso 1 1 calc R . .
C19 C 0.3787(5) 0.1455(4) 0.0018(3) 0.0466(9) Uani 1 1 d . . .
H19A H 0.4222 0.2276 -0.0129 0.070 Uiso 1 1 calc R . .
H19B H 0.3629 0.0768 -0.0593 0.070 Uiso 1 1 calc R . .
H19C H 0.4580 0.1309 0.0478 0.070 Uiso 1 1 calc R . .
C20 C 0.2595(5) 0.4216(4) 0.0901(3) 0.0498(10) Uani 1 1 d . . .
H20A H 0.1934 0.3606 0.0330 0.075 Uiso 1 1 calc R . .
H20B H 0.3594 0.4696 0.0681 0.075 Uiso 1 1 calc R . .
H20C H 0.1928 0.4809 0.1242 0.075 Uiso 1 1 calc R . .
C21 C 0.3066(5) -0.1452(4) 0.4996(3) 0.0473(9) Uani 1 1 d . . .
H21A H 0.3062 -0.2307 0.5070 0.071 Uiso 1 1 calc R . .
H21B H 0.3272 -0.0835 0.5645 0.071 Uiso 1 1 calc R . .
H21C H 0.3946 -0.1216 0.4570 0.071 Uiso 1 1 calc R . .
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
Cl1 C9 1.750(3) . ?
Cl2 C4 1.748(3) . ?
O1 C16 1.357(4) . ?
O1 C2 1.447(4) . ?
O2 C3 1.375(4) . ?
O2 C19 1.425(4) . ?
O3 C3 1.383(4) . ?
O3 C20 1.439(4) . ?
O4 C8 1.352(4) . ?
O4 C12 1.450(4) . ?
O5 C7 1.370(4) . ?
O5 C21 1.433(4) . ?
O6 C11 1.322(4) . ?
O6 C18 1.440(4) . ?
O7 C7 1.378(4) . ?
O7 C17 1.441(4) . ?
O8 C8 1.192(4) . ?
O9 C13 1.192(4) . ?
C1 C6 1.524(4) . ?
C1 C4 1.531(4) . ?
C1 C5 1.562(4) . ?
O10 C13 1.322(4) . ?
O10 C15 1.457(4) . ?
O11 C11 1.182(4) . ?
C2 C13 1.515(4) . ?
C2 C10 1.534(4) . ?
C2 C3 1.564(4) . ?
C3 C9 1.560(4) . ?
C4 C8 1.514(5) . ?
C4 C7 1.559(4) . ?
C5 C12 1.532(4) . ?
C5 C14 1.541(4) . ?
C6 C9 1.539(4) . ?
C6 C10 1.561(4) . ?
C7 C12 1.579(4) . ?
O12 C16 1.186(4) . ?
C9 C16 1.509(5) . ?
C10 C14 1.546(4) . ?
C11 C12 1.510(4) . ?
