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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/06/4100600.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_4100600
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042216x
_journal_year                    2005
_chemical_formula_moiety         'C21 H26 N2 O5'
_chemical_formula_sum            'C21 H26 N2 O5'
_chemical_formula_weight         386.44
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9300(3)
_cell_length_b                   7.87900(10)
_cell_length_c                   25.7800(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2016.99(9)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.273
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               4100600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.81340(18) 1.1479(2) 0.70200(7) 0.0272(4) Uani 1 1 d . . .
C2 C 0.70278(19) 1.2472(2) 0.73093(7) 0.0291(4) Uani 1 1 d . . .
H2 H 0.6153 1.2413 0.7118 0.035 Uiso 1 1 calc R . .
C3 C 0.7473(2) 1.4307(2) 0.73815(8) 0.0349(4) Uani 1 1 d . . .
H3A H 0.8388 1.4331 0.7524 0.052 Uiso 1 1 calc R . .
H3B H 0.6857 1.4880 0.7621 0.052 Uiso 1 1 calc R . .
H3C H 0.7461 1.4889 0.7046 0.052 Uiso 1 1 calc R . .
C5 C 0.6185(2) 1.0237(3) 0.78463(9) 0.0372(4) Uani 1 1 d . . .
H5A H 0.5941 1.0006 0.8212 0.045 Uiso 1 1 calc R . .
H5B H 0.5338 1.0353 0.7647 0.045 Uiso 1 1 calc R . .
C7 C 0.8035(2) 0.8428(3) 0.79754(9) 0.0410(5) Uani 1 1 d . . .
H7A H 0.7729 0.8282 0.8334 0.061 Uiso 1 1 calc R . .
H7B H 0.8703 0.9343 0.7960 0.061 Uiso 1 1 calc R . .
H7C H 0.8444 0.7369 0.7853 0.061 Uiso 1 1 calc R . .
C10 C 0.87385(17) 0.9577(2) 0.63041(7) 0.0240(3) Uani 1 1 d . . .
C11 C 0.86340(17) 0.9350(2) 0.57652(7) 0.0251(4) Uani 1 1 d . . .
H11 H 0.7946 0.9922 0.5578 0.030 Uiso 1 1 calc R . .
C12 C 0.95231(19) 0.8301(2) 0.55048(7) 0.0279(4) Uani 1 1 d . . .
H12 H 0.9452 0.8148 0.5140 0.034 Uiso 1 1 calc R . .
C13 C 1.05229(18) 0.7475(2) 0.57857(7) 0.0280(4) Uani 1 1 d . . .
C14 C 1.06171(19) 0.7623(2) 0.63208(7) 0.0304(4) Uani 1 1 d . . .
H14 H 1.1291 0.7021 0.6507 0.036 Uiso 1 1 calc R . .
C15 C 0.97114(18) 0.8665(2) 0.65814(7) 0.0284(4) Uani 1 1 d . . .
H15 H 0.9753 0.8759 0.6948 0.034 Uiso 1 1 calc R . .
C16 C 0.64757(16) 1.0843(2) 0.63319(6) 0.0223(3) Uani 1 1 d . . .
C17 C 0.60562(18) 1.2169(2) 0.60062(6) 0.0242(4) Uani 1 1 d . . .
C18 C 0.46914(19) 1.2124(2) 0.58559(7) 0.0278(4) Uani 1 1 d . . .
H18 H 0.4352 1.3020 0.5647 0.033 Uiso 1 1 calc R . .
C19 C 0.38230(18) 1.0829(2) 0.60001(7) 0.0292(4) Uani 1 1 d . . .
H19 H 0.2909 1.0856 0.5891 0.035 Uiso 1 1 calc R . .
C20 C 0.42833(19) 0.9493(2) 0.63035(7) 0.0281(4) Uani 1 1 d . . .
H20 H 0.3701 0.8585 0.6396 0.034 Uiso 1 1 calc R . .
C21 C 0.56055(18) 0.9515(2) 0.64680(6) 0.0245(3) Uani 1 1 d . . .
H21 H 0.5932 0.8613 0.6678 0.029 Uiso 1 1 calc R . .
C22 C 0.69006(19) 1.3645(2) 0.57781(7) 0.0283(4) Uani 1 1 d . . .
C23 C 0.8391(2) 1.3712(3) 0.59353(8) 0.0355(4) Uani 1 1 d . . .
H23A H 0.8830 1.2642 0.5841 0.053 Uiso 1 1 calc R . .
H23B H 0.8461 1.3885 0.6311 0.053 Uiso 1 1 calc R . .
H23C H 0.8834 1.4653 0.5754 0.053 Uiso 1 1 calc R . .
C24 C 0.6853(2) 1.3512(3) 0.51814(7) 0.0370(5) Uani 1 1 d . . .
H24A H 0.5914 1.3552 0.5065 0.055 Uiso 1 1 calc R . .
H24B H 0.7262 1.2439 0.5072 0.055 Uiso 1 1 calc R . .
H24C H 0.7352 1.4462 0.5029 0.055 Uiso 1 1 calc R . .
C25 C 0.6256(2) 1.5353(2) 0.59381(8) 0.0328(4) Uani 1 1 d . . .
H25A H 0.6282 1.5466 0.6317 0.049 Uiso 1 1 calc R . .
H25B H 0.5318 1.5386 0.5820 0.049 Uiso 1 1 calc R . .
H25C H 0.6758 1.6290 0.5780 0.049 Uiso 1 1 calc R . .
N9 N 0.78174(14) 1.07051(17) 0.65527(5) 0.0236(3) Uani 1 1 d . . .
N26 N 1.14691(17) 0.6376(2) 0.55106(7) 0.0351(4) Uani 1 1 d . . .
O4 O 0.68935(14) 1.17803(16) 0.78224(5) 0.0321(3) Uani 1 1 d . . .
O6 O 0.69083(15) 0.88508(18) 0.76522(6) 0.0363(3) Uani 1 1 d . . .
O8 O 0.92579(13) 1.14281(17) 0.72096(5) 0.0321(3) Uani 1 1 d . . .
O27 O 1.24374(16) 0.5796(2) 0.57496(7) 0.0521(4) Uani 1 1 d . . .
O28 O 1.12448(19) 0.6061(2) 0.50512(6) 0.0521(5) 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
C1 O8 1.219(2) . ?
C1 N9 1.386(2) . ?
C1 C2 1.541(2) . ?
C2 O4 1.437(2) . ?
C2 C3 1.523(2) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 O6 1.400(2) . ?
C5 O4 1.407(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 O6 1.434(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C15 1.400(2) . ?
C10 C11 1.405(2) . ?
C10 N9 1.428(2) . ?
C11 C12 1.383(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 N26 1.461(2) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.401(2) . ?
C16 C17 1.404(2) . ?
C16 N9 1.453(2) . ?
C17 C18 1.410(3) . ?
C17 C22 1.549(2) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.536(3) . ?
C22 C24 1.543(3) . ?
C22 C25 1.547(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N26 O27 1.230(2) . ?
N26 O28 1.231(2) . ?
