#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100641.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_4100641
loop_
_publ_author_name
'Nissinen Maija'
'Cametti Massimo'
'Dalla Cort Antonella'
'Rissanen Kari'
'Mandolini Luigi'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042807n
_journal_year                    2005
_chemical_formula_moiety         'C34 H26 N2 O6 U , C1 H4 O'
_chemical_formula_sum            'C35 H30 N2 O7 U'
_chemical_formula_weight         828.64
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5634(2)
_cell_length_b                   13.7333(4)
_cell_length_c                   22.4731(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2951.55(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.865
_cod_database_code               4100641
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, 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
U1 U 0.11622(3) 0.97511(2) 0.2500 0.01903(15) Uani 1 2 d S . .
O15 O -0.1496(5) 1.0005(4) 0.4172(2) 0.0281(11) Uani 1 1 d . . .
C101 C -0.2295(9) 1.1030(9) 0.2500 0.067(4) Uani 1 2 d SD . .
H10A H -0.2231 1.0985 0.2934 0.100 Uiso 0.50 1 calc PR . .
H10B H -0.3100 1.0652 0.2361 0.100 Uiso 0.50 1 calc PR . .
H10C H -0.2410 1.1713 0.2383 0.100 Uiso 0.50 1 calc PR . .
O10 O 0.0693(5) 0.9916(3) 0.3469(2) 0.0274(11) Uani 1 1 d . . .
C17 C -0.3709(6) 1.0739(5) 0.4244(3) 0.0233(14) Uani 1 1 d . . .
C22 C -0.5091(7) 1.0450(5) 0.4168(4) 0.0294(17) Uani 1 1 d . . .
H22 H -0.5413 0.9872 0.4356 0.035 Uiso 1 1 calc R . .
C9 C 0.1637(7) 0.8536(5) 0.3983(3) 0.0231(15) Uani 1 1 d . . .
C11 C -0.0512(6) 0.9312(5) 0.4318(3) 0.0201(14) Uani 1 1 d . . .
C16 C -0.2685(7) 1.0100(5) 0.4565(3) 0.0244(16) Uani 1 1 d . . .
H16A H -0.2401 1.0400 0.4947 0.029 Uiso 1 1 calc R . .
H16B H -0.3102 0.9454 0.4648 0.029 Uiso 1 1 calc R . .
C10 C 0.0612(7) 0.9270(5) 0.3898(3) 0.0193(14) Uani 1 1 d . . .
C20 C -0.5543(8) 1.1824(6) 0.3546(3) 0.0330(18) Uani 1 1 d . . .
H20 H -0.6149 1.2176 0.3289 0.040 Uiso 1 1 calc R . .
C18 C -0.3282(7) 1.1606(6) 0.3993(3) 0.0307(17) Uani 1 1 d . . .
H18 H -0.2358 1.1836 0.4061 0.037 Uiso 1 1 calc R . .
C12 C -0.0571(7) 0.8688(5) 0.4796(3) 0.0220(15) Uani 1 1 d . . .
H12 H -0.1309 0.8744 0.5077 0.026 Uiso 1 1 calc R . .
C19 C -0.4194(8) 1.2150(6) 0.3641(3) 0.0361(19) Uani 1 1 d . . .
H19 H -0.3888 1.2742 0.3466 0.043 Uiso 1 1 calc R . .
C13 C 0.0454(7) 0.7970(5) 0.4869(3) 0.0269(16) Uani 1 1 d . . .
H13 H 0.0405 0.7534 0.5196 0.032 Uiso 1 1 calc R . .
C14 C 0.1529(7) 0.7898(5) 0.4469(3) 0.0227(15) Uani 1 1 d . . .
H14 H 0.2216 0.7406 0.4521 0.027 Uiso 1 1 calc R . .
C8 C 0.2854(6) 0.8451(5) 0.3602(3) 0.0201(14) Uani 1 1 d . . .
H8 H 0.3585 0.8042 0.3742 0.024 Uiso 1 1 calc R . .
C21 C -0.6010(7) 1.0995(6) 0.3821(3) 0.0341(19) Uani 1 1 d . . .
H21 H -0.6954 1.0794 0.3776 0.041 Uiso 1 1 calc R . .
O1 O 0.2117(6) 1.0872(5) 0.2500 0.0227(14) Uani 1 2 d S . .
O2 O 0.0245(7) 0.8617(5) 0.2500 0.0305(17) Uani 1 2 d S . .
N7 N 0.3056(5) 0.8868(4) 0.3097(2) 0.0192(12) Uani 1 1 d . . .
C6 C 0.5636(7) 0.8664(5) 0.3118(3) 0.0245(15) Uani 1 1 d . . .
H6 H 0.5642 0.8668 0.3541 0.029 Uiso 1 1 calc R . .
C1 C 0.4371(6) 0.8752(5) 0.2805(3) 0.0193(14) Uani 1 1 d . . .
C5 C 0.6861(7) 0.8573(4) 0.2807(3) 0.0221(14) Uani 1 1 d . . .
H5 H 0.7719 0.8509 0.3016 0.026 Uiso 1 1 calc R . .
O100 O -0.1045(8) 1.0650(7) 0.2761(4) 0.032(2) Uani 0.50 1 d PD . .
H100 H -0.0988 1.0075 0.2885 0.049 Uiso 0.50 1 calc PR . .
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
U1 O2 1.788(7) . ?
U1 O1 1.790(6) . ?
U1 O10 2.236(5) 6_556 ?
U1 O10 2.236(5) . ?
U1 O100 2.514(8) 6_556 ?
U1 O100 2.514(8) . ?
U1 N7 2.560(5) . ?
U1 N7 2.560(5) 6_556 ?
O15 C11 1.378(8) . ?
O15 C16 1.445(8) . ?
C101 O100 1.4292(10) 6_556 ?
O10 C10 1.312(8) . ?
C17 C18 1.380(10) . ?
C17 C22 1.390(9) . ?
C17 C16 1.501(10) . ?
C22 C21 1.393(11) . ?
C9 C14 1.405(9) . ?
C9 C10 1.418(9) . ?
C9 C8 1.449(9) . ?
C11 C12 1.374(9) . ?
C11 C10 1.433(9) . ?
C20 C21 1.370(11) . ?
C20 C19 1.382(11) . ?
C18 C19 1.395(10) . ?
C12 C13 1.400(10) . ?
C13 C14 1.369(10) . ?
C8 N7 1.285(8) . ?
N7 C1 1.428(8) . ?
C6 C5 1.370(10) . ?
C6 C1 1.404(9) . ?
C1 C1 1.372(13) 6_556 ?
C5 C5 1.380(14) 6_556 ?
O100 O100 1.171(19) 6_556 ?
