#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:19:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178381 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/03/4020360.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_4020360
loop_
_publ_author_name
'Sven H. Hausner'
'Cynthia A. F. Striley'
'Jeanette A. Krause-Bauer'
'Hans Zimmer'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5804
_journal_page_last               5817
_journal_paper_doi               10.1021/jo050281z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C30 H44 N4 O6'
_chemical_formula_weight         556.69
_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                 96.619(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.733(2)
_cell_length_b                   8.8578(13)
_cell_length_c                   13.232(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1482.5(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.247
_refine_ls_R_factor_obs          0.0619
_refine_ls_wR_factor_obs         0.1148
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020360
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.73697(14) 0.4866(2) 0.51314(13) 0.0369(5) Uani 1 d . .
O2 O 0.70131(15) 0.7545(2) 0.37453(13) 0.0399(5) Uani 1 d . .
O3 O 0.56999(15) 0.9734(2) 0.26459(14) 0.0389(5) Uiso 1 d . .
N1 N 0.6839(2) 0.1863(2) 0.5643(2) 0.0327(6) Uani 1 d . .
N2 N 0.6572(2) 0.0482(2) 0.7039(2) 0.0300(5) Uani 1 d . .
C1 C 0.7789(2) 0.1185(3) 0.5999(2) 0.0282(6) Uani 1 d . .
C2 C 0.7630(2) 0.0311(3) 0.6854(2) 0.0274(6) Uani 1 d . .
C3 C 0.8446(2) -0.0478(3) 0.7386(2) 0.0332(7) Uani 1 d . .
H3 H 0.8314(20) -0.1093(29) 0.7938(20) 0.040 Uiso 1 d . .
C4 C 0.9440(2) -0.0362(4) 0.7056(2) 0.0421(8) Uani 1 d . .
H4 H 1.0009(23) -0.0856(31) 0.7380(22) 0.050 Uiso 1 d . .
C5 C 0.9608(2) 0.0505(3) 0.6228(2) 0.0410(8) Uani 1 d . .
H5 H 1.0328(22) 0.0574(31) 0.6038(21) 0.049 Uiso 1 d . .
C6 C 0.8783(2) 0.1293(3) 0.5681(2) 0.0367(7) Uani 1 d . .
H6 H 0.8880(20) 0.1887(30) 0.5105(20) 0.044 Uiso 1 d . .
C7 C 0.6010(2) 0.1067(3) 0.6091(2) 0.0346(7) Uani 1 d . .
H7A H 0.5695(20) 0.0233(31) 0.5644(20) 0.042 Uiso 1 d . .
H7B H 0.5435(21) 0.1730(30) 0.6205(19) 0.042 Uiso 1 d . .
C8 C 0.6621(3) 0.2500(3) 0.4627(2) 0.0393(7) Uani 1 d . .
H8A H 0.5999(23) 0.2063(31) 0.4268(21) 0.047 Uiso 1 d . .
H8B H 0.7248(22) 0.2376(30) 0.4256(20) 0.047 Uiso 1 d . .
C9 C 0.6426(2) 0.4185(3) 0.4671(2) 0.0396(7) Uani 1 d . .
H9A H 0.6236(21) 0.4588(30) 0.3964(22) 0.048 Uiso 1 d . .
H9B H 0.5846(22) 0.4397(29) 0.5097(21) 0.048 Uiso 1 d . .
C10 C 0.7278(3) 0.6423(3) 0.5397(2) 0.0425(8) Uani 1 d . .
H10A H 0.6517(24) 0.6690(31) 0.5413(21) 0.051 Uiso 1 d . .
H10B H 0.7692(21) 0.6585(31) 0.6098(22) 0.051 Uiso 1 d . .
C11 C 0.7725(3) 0.7450(3) 0.4654(2) 0.0390(7) Uani 1 d . .
H11A H 0.7836(21) 0.8448(33) 0.4965(20) 0.047 Uiso 1 d . .
H11B H 0.8454(22) 0.7021(30) 0.4515(20) 0.047 Uiso 1 d . .
C12 C 0.7381(2) 0.8606(4) 0.3053(2) 0.0409(7) Uani 1 d . .
H12A H 0.8012(22) 0.8177(31) 0.2736(20) 0.049 Uiso 1 d . .
H12B H 0.7554(21) 0.9620(33) 0.3424(20) 0.049 Uiso 1 d . .
C13 C 0.6517(2) 0.8936(4) 0.2222(2) 0.0427(8) Uani 1 d . .
H13A H 0.6259(22) 0.7860(33) 0.1919(21) 0.051 Uiso 1 d . .
H13B H 0.6780(21) 0.9566(30) 0.1633(22) 0.051 Uiso 1 d . .
C15 C 0.4841(2) 1.0100(4) 0.1901(2) 0.0411(7) Uani 1 d . .
H15A H 0.4640(22) 0.9203(34) 0.1513(22) 0.049 Uiso 1 d . .
H15B H 0.5138(21) 1.0858(32) 0.1440(21) 0.049 Uiso 1 d . .
C16 C 0.6056(2) -0.0695(3) 0.7578(2) 0.0365(7) Uani 1 d . .
H16A H 0.6607(22) -0.1103(30) 0.8069(21) 0.044 Uiso 1 d . .
H16B H 0.5802(20) -0.1545(31) 0.7084(20) 0.044 Uiso 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
O1 C9 1.417(3) . ?
O1 C10 1.432(3) . ?
O2 C11 1.423(3) . ?
O2 C12 1.429(3) . ?
O3 C15 1.423(3) . ?
O3 C13 1.425(3) . ?
N1 C1 1.384(3) . ?
N1 C7 1.451(3) . ?
N1 C8 1.454(3) . ?
N2 C2 1.405(3) . ?
N2 C16 1.462(3) . ?
N2 C7 1.466(3) . ?
C1 C6 1.382(4) . ?
C1 C2 1.404(3) . ?
C2 C3 1.376(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.374(4) . ?
C5 C6 1.393(4) . ?
C8 C9 1.516(4) . ?
C10 C11 1.500(4) . ?
C12 C13 1.492(4) . ?
C15 C16 1.496(4) 3_666 ?
C16 C15 1.496(4) 3_666 ?
