#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:19:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178381 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/03/4020362.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_4020362
loop_
_publ_author_name
'James R. Davies'
'Peter D. Kane'
'Christopher J. Moody'
'Alexandra M. Z. Slawin'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5840
_journal_page_last               5851
_journal_paper_doi               10.1021/jo050303h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C25 H25 Br N2 O6'
_chemical_formula_sum            'C25 H25 Br N2 O6'
_chemical_formula_weight         529.38
_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                 99.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.929(3)
_cell_length_b                   11.194(2)
_cell_length_c                   15.075(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2486.6(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.414
_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               4020362
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
N1 N 0.3209(3) 0.3032(4) 0.5982(4) 0.0520(13) Uani 1 1 d . . .
C2 C 0.3021(4) 0.1843(5) 0.6140(5) 0.0531(17) Uani 1 1 d . . .
H2A H 0.3084 0.1501 0.6709 0.064 Uiso 1 1 calc R . .
C3 C 0.2739(4) 0.1249(6) 0.5380(5) 0.0529(16) Uani 1 1 d . . .
C3A C 0.2746(4) 0.2090(6) 0.4669(5) 0.0572(17) Uani 1 1 d . . .
C4 C 0.2540(5) 0.2013(7) 0.3720(5) 0.074(2) Uani 1 1 d . . .
H4A H 0.2342 0.1295 0.3446 0.089 Uiso 1 1 calc R . .
C5 C 0.2634(5) 0.2999(10) 0.3213(5) 0.090(2) Uani 1 1 d . . .
H5A H 0.2516 0.2941 0.2589 0.108 Uiso 1 1 calc R . .
C6 C 0.2903(5) 0.4087(8) 0.3608(6) 0.078(2) Uani 1 1 d . . .
H6A H 0.2934 0.4753 0.3246 0.093 Uiso 1 1 calc R . .
C7 C 0.3128(4) 0.4204(6) 0.4538(5) 0.0670(19) Uani 1 1 d . . .
H7A H 0.3320 0.4931 0.4801 0.080 Uiso 1 1 calc R . .
C7A C 0.3053(4) 0.3197(6) 0.5054(4) 0.0490(16) Uani 1 1 d . . .
C8 C 0.3569(4) 0.3793(6) 0.6688(6) 0.0559(18) Uani 1 1 d . . .
O8 O 0.3582(3) 0.3510(4) 0.7452(3) 0.0781(15) Uani 1 1 d . . .
O9 O 0.3854(3) 0.4800(4) 0.6365(3) 0.0582(12) Uani 1 1 d . . .
C9 C 0.4334(4) 0.5714(6) 0.6991(5) 0.0608(18) Uani 1 1 d . . .
C10 C 0.5180(4) 0.5139(6) 0.7514(5) 0.095(3) Uani 1 1 d . . .
H10A H 0.5008 0.4579 0.7939 0.142 Uiso 1 1 calc R . .
H10B H 0.5561 0.5745 0.7828 0.142 Uiso 1 1 calc R . .
H10C H 0.5505 0.4729 0.7106 0.142 Uiso 1 1 calc R . .
C11 C 0.4590(5) 0.6623(5) 0.6319(5) 0.082(2) Uani 1 1 d . . .
H11A H 0.4049 0.6980 0.5996 0.124 Uiso 1 1 calc R . .
H11B H 0.4916 0.6229 0.5904 0.124 Uiso 1 1 calc R . .
H11C H 0.4966 0.7233 0.6635 0.124 Uiso 1 1 calc R . .
C12 C 0.3697(5) 0.6217(6) 0.7555(5) 0.083(2) Uani 1 1 d . . .
H12A H 0.3561 0.5622 0.7972 0.125 Uiso 1 1 calc R . .
H12B H 0.3146 0.6458 0.7178 0.125 Uiso 1 1 calc R . .
H12C H 0.3971 0.6897 0.7880 0.125 Uiso 1 1 calc R . .
C13 C 0.2463(4) -0.0045(5) 0.5330(4) 0.0570(18) Uani 1 1 d . A .
H13A H 0.2702 -0.0424 0.5906 0.068 Uiso 1 1 calc R . .
C14 C 0.2846(6) -0.0700(7) 0.4591(6) 0.076(2) Uani 1 1 d . . .
O14 O 0.2407(4) -0.1054(5) 0.3911(4) 0.0967(18) Uani 1 1 d . A .
O15A O 0.3739(4) -0.0742(5) 0.4807(4) 0.1103(19) Uani 0.50 1 d PD A 1
C15A C 0.414(3) -0.095(4) 0.4008(17) 0.22(2) Uiso 0.50 1 d PD A 1
C16A C 0.4287(15) -0.214(2) 0.4006(18) 0.163(9) Uiso 0.50 1 d P A 1
O15B O 0.3739(4) -0.0742(5) 0.4807(4) 0.1103(19) Uani 0.50 1 d PD A 2
C15B C 0.4305(13) -0.143(2) 0.4300(14) 0.113(8) Uiso 0.50 1 d PD A 2
C16B C 0.4497(10) -0.0655(12) 0.3640(11) 0.080(4) Uiso 0.50 1 d P A 2
C17 C 0.1428(4) -0.0183(7) 0.5163(4) 0.0565(18) Uani 1 1 d . . .
O17 O 0.0943(3) 0.0668(4) 0.4890(3) 0.0749(14) Uani 1 1 d . A .
N18 N 0.1042(3) -0.1245(5) 0.5348(3) 0.0536(14) Uani 1 1 d D A .
H18N H 0.0378(5) -0.120(4) 0.522(4) 0.075(19) Uiso 1 1 d D . .
C19 C 0.1470(5) -0.2288(6) 0.5634(4) 0.0620(19) Uani 1 1 d . . .
O19 O 0.2283(3) -0.2435(3) 0.5683(3) 0.0739(14) Uani 1 1 d . A .
C20 C 0.0869(5) -0.3268(5) 0.5870(4) 0.0537(17) Uani 1 1 d . A .
C21 C 0.1258(5) -0.4391(7) 0.6006(6) 0.088(2) Uani 1 1 d . . .
H21A H 0.1863 -0.4504 0.5949 0.106 Uiso 1 1 calc R A .
C22 C 0.0755(6) -0.5329(6) 0.6222(5) 0.091(3) Uani 1 1 d . A .
H22A H 0.1022 -0.6079 0.6311 0.109 Uiso 1 1 calc R . .
C23 C -0.0123(5) -0.5191(6) 0.6307(5) 0.0685(19) Uani 1 1 d . . .
C24 C -0.0504(5) -0.4091(7) 0.6168(5) 0.079(2) Uani 1 1 d . A .
H24A H -0.1112 -0.3988 0.6218 0.095 Uiso 1 1 calc R . .
C25 C -0.0013(5) -0.3133(6) 0.5958(5) 0.080(2) Uani 1 1 d . . .
H25A H -0.0285 -0.2385 0.5874 0.096 Uiso 1 1 calc R A .
Br23 Br -0.08491(6) -0.64867(6) 0.65713(6) 0.0991(4) Uani 1 1 d . A .
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
N1 C2 1.390(7) . ?
N1 C7A 1.393(7) . ?
N1 C8 1.402(7) . ?
C2 C3 1.333(8) . ?
C2 H2A 0.9300 . ?
C3 C3A 1.427(8) . ?
C3 C13 1.505(8) . ?
C3A C7A 1.414(8) . ?
C3A C4 1.417(8) . ?
C4 C5 1.363(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.386(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.394(9) . ?
C6 H6A 0.9300 . ?
C7 C7A 1.384(8) . ?
C7 H7A 0.9300 . ?
C8 O8 1.191(7) . ?
C8 O9 1.325(7) . ?
O9 C9 1.495(7) . ?
C9 C12 1.485(8) . ?
C9 C10 1.521(8) . ?
C9 C11 1.527(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.520(9) . ?
C13 C17 1.533(8) . ?
C13 H13A 0.9800 . ?
C14 O14 1.192(8) . ?
C14 O15B 1.322(8) . ?
C14 O15A 1.322(8) . ?
O15A C15A 1.4503(11) . ?
C15A C16A 1.35(4) . ?
O15B C15B 1.4503(11) . ?
C15B C16B 1.39(3) . ?
C17 O17 1.228(7) . ?
C17 N18 1.368(7) . ?
N18 C19 1.368(8) . ?
N18 H18N 0.980(5) . ?
C19 O19 1.216(7) . ?
C19 C20 1.496(8) . ?
C20 C25 1.352(8) . ?
C20 C21 1.386(8) . ?
C21 C22 1.359(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.346(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.358(8) . ?
C23 Br23 1.891(7) . ?
C24 C25 1.365(8) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
