#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100777.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_8100777
loop_
_publ_author_name
'Peters, Karl'
'Neumann, Matthias'
'Tochtermann, Werner'
_publ_section_title
;
Crystal structure of dimethyl (1R*,2R*,4S*,6S*,10S*,13S*,14S*)-1-bromo- 
3,5-dioxapentacyclo[8.2.1.1^6,13^.0^4,6^.0^2,14^]tetradecane-13,14-
dicarboxylate, C₁₂H₁₃BrO₂(COOCH₃)₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              575
_journal_page_last               576
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C12 H13 Br O2 (COOCH3)2'
_chemical_formula_sum            'C16 H19 Br O6'
_chemical_formula_weight         387.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.715(2)
_cell_length_b                   8.2770(10)
_cell_length_c                   14.6450(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1564.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.644
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H19 Br1 O6'
_cod_database_code               8100777
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br8 Br 0.56841(3) 0.25780(4) 0.11860(3) 0.04395(18) Uani 1 4 e d . . .
C1 C 0.7817(3) -0.1623(4) 0.3455(2) 0.0304(7) Uani 1 4 e d . . .
C2 C 0.8317(3) -0.3181(5) 0.3342(3) 0.0416(8) Uani 1 4 e d . . .
H2A H 0.8492 -0.3775 0.3948 0.080 Uiso 1 4 e calc R . .
H2B H 0.8959 -0.2939 0.3231 0.080 Uiso 1 4 e calc R . .
C3 C 0.7664(4) -0.4265(4) 0.2527(3) 0.0457(9) Uani 1 4 e d . . .
H3A H 0.7049 -0.4584 0.2668 0.080 Uiso 1 4 e calc R . .
H3B H 0.8056 -0.5238 0.2520 0.080 Uiso 1 4 e calc R . .
C4 C 0.7324(3) -0.3507(4) 0.1511(3) 0.0428(8) Uani 1 4 e d . . .
H4A H 0.7940 -0.3144 0.1386 0.080 Uiso 1 4 e calc R . .
H4B H 0.7007 -0.4344 0.1042 0.080 Uiso 1 4 e calc R . .
C5 C 0.6573(3) -0.2094(4) 0.1333(2) 0.0327(7) Uani 1 4 e d . . .
H5 H 0.6257 -0.2014 0.0626 0.080 Uiso 1 4 e calc R . .
C6 C 0.5661(3) -0.2291(4) 0.1710(3) 0.0376(8) Uani 1 4 e d . . .
H6A H 0.5156 -0.3051 0.1313 0.080 Uiso 1 4 e calc R . .
H6B H 0.5900 -0.2668 0.2376 0.080 Uiso 1 4 e calc R . .
C7 C 0.5199(3) -0.0606(5) 0.1637(3) 0.0388(8) Uani 1 4 e d . . .
H7A H 0.4841 -0.0471 0.2101 0.080 Uiso 1 4 e calc R . .
H7B H 0.4714 -0.0409 0.0990 0.080 Uiso 1 4 e calc R . .
C8 C 0.6122(2) 0.0539(4) 0.1865(2) 0.0296(6) Uani 1 4 e d . . .
C9 C 0.6806(2) 0.0811(4) 0.2934(2) 0.0287(6) Uani 1 4 e d . . .
H9 H 0.6981 0.1947 0.3097 0.080 Uiso 1 4 e calc R . .
O10 O 0.6449(2) -0.0021(3) 0.36236(16) 0.0378(6) Uani 1 4 e d . . .
C11 C 0.7078(3) -0.1342(5) 0.3956(2) 0.0387(8) Uani 1 4 e d . . .
H11 H 0.6786 -0.2284 0.4176 0.080 Uiso 1 4 e calc R . .
O12 O 0.8145(2) -0.0964(3) 0.44488(15) 0.0404(6) Uani 1 4 e d . . .
C13 C 0.7699(2) -0.0180(4) 0.2782(2) 0.0274(6) Uani 1 4 e d . . .
C14 C 0.7036(2) -0.0416(4) 0.16701(19) 0.0258(6) Uani 1 4 e d . . .
C15 C 0.8763(3) 0.0576(4) 0.3020(2) 0.0304(7) Uani 1 4 e d . . .
O15 O 0.9466(2) -0.0077(3) 0.2842(2) 0.0467(7) Uani 1 4 e d . . .
O16 O 0.88451(19) 0.1970(3) 0.34862(17) 0.0354(5) Uani 1 4 e d . . .
C16 C 0.9857(3) 0.2709(5) 0.3783(3) 0.0525(11) Uani 1 4 e d . . .
H16A H 0.9842 0.3707 0.4111 0.080 Uiso 1 4 e calc R . .
H16B H 1.0049 0.2918 0.3221 0.080 Uiso 1 4 e calc R . .
H16C H 1.0354 0.1994 0.4213 0.080 Uiso 1 4 e calc R . .
C17 C 0.7477(3) 0.0336(4) 0.0957(2) 0.0318(7) Uani 1 4 e d . . .
O17 O 0.7367(3) -0.0202(4) 0.0170(2) 0.0586(9) Uani 1 4 e d . . .
O18 O 0.7960(2) 0.1713(3) 0.12812(16) 0.0401(6) Uani 1 4 e d . . .
C18 C 0.8367(4) 0.2603(5) 0.0643(4) 0.0588(13) Uani 1 4 e d . . .
H18A H 0.8694 0.3574 0.0960 0.080 Uiso 1 4 e calc R . .
H18B H 0.7812 0.2876 0.0059 0.080 Uiso 1 4 e calc R . .
H18C H 0.8867 0.1951 0.0485 0.080 Uiso 1 4 e 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
Br8 C8 1.948(3) . ?
C1 C11 1.457(5) . ?
C1 O12 1.475(3) . ?
C1 C2 1.495(5) . ?
C1 C13 1.522(4) . ?
C2 C3 1.520(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.534(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.522(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.537(5) . ?
C5 C14 1.538(4) . ?
C5 H5 0.9800 . ?
C6 C7 1.521(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.525(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.545(4) . ?
C8 C14 1.588(4) . ?
C9 O10 1.438(4) . ?
C9 C13 1.552(4) . ?
C9 H9 0.9800 . ?
O10 C11 1.376(4) . ?
C11 O12 1.430(4) . ?
C11 H11 0.9800 . ?
C13 C15 1.516(4) . ?
C13 C14 1.585(4) . ?
C14 C17 1.507(4) . ?
C15 O15 1.207(4) . ?
C15 O16 1.326(4) . ?
O16 C16 1.443(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O17 1.197(4) . ?
C17 O18 1.323(4) . ?
O18 C18 1.442(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
