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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/7050891.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_7050891
_journal_name_full  'New Journal of Chemistry'
_journal_year       2002
loop_
_publ_author_name
'Junk, Peter'
'Evans, David J.'
'Smith, Matthew K.'
_publ_section_title
;
Supramolecular influences on the conformation of
N,N'-dibenzyl-bis-aza-18-crown-6 molecules
;
_chemical_formula_sum  'C26 H44 Cl4 N2 O8 U'
_chemical_formula_weight  892.46
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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'
_cell_length_a  8.7820(18)
_cell_length_b  12.828(3)
_cell_length_c  14.755(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.16(3)
_cell_angle_gamma  90.00
_cell_volume  1662.2(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  123(2)
_exptl_crystal_density_diffrn  1.783
_diffrn_ambient_temperature  123(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
H2S H 0.828(13) -0.029(4) 0.435(7) 0.08(4) Uiso 1 1 d D . .
H1S H 0.758(15) 0.040(9) 0.518(6) 0.14(6) Uiso 1 1 d D . .
H1N H 0.952(10) 0.149(7) 0.416(6) 0.05(3) Uiso 1 1 d . . .
U1 U 0.5000 0.5000 0.5000 0.03012(15) Uani 1 2 d S . .
O2 O 0.8847(7) 0.0072(4) 0.6533(4) 0.0381(13) Uani 1 1 d . . .
O3 O 0.5853(5) 0.5492(4) 0.3990(3) 0.0346(11) Uani 1 1 d . . .
O1S O 0.8347(6) 0.0398(5) 0.4663(4) 0.0373(12) Uani 1 1 d D . .
O1 O 1.0664(7) 0.1714(5) 0.5905(4) 0.0480(15) Uani 1 1 d . . .
C7 C 0.8716(9) 0.4114(7) 0.2880(6) 0.050(2) Uani 1 1 d . . .
H7 H 0.8229 0.4199 0.3449 0.060 Uiso 1 1 calc R . .
C5 C 0.9685(11) 0.4848(7) 0.1481(7) 0.049(2) Uani 1 1 d . . .
H5 H 0.9876 0.5432 0.1102 0.059 Uiso 1 1 calc R . .
C6 C 0.8981(12) 0.4980(7) 0.2327(9) 0.057(3) Uani 1 1 d . . .
H6 H 0.8686 0.5655 0.2523 0.069 Uiso 1 1 calc R . .
N3 N 1.0079(8) 0.1981(5) 0.3915(4) 0.0350(14) Uani 1 1 d . . .
C9 C 1.1140(12) 0.2613(7) 0.5405(6) 0.057(3) Uani 1 1 d . . .
H9A H 1.2200 0.2504 0.5199 0.068 Uiso 1 1 calc R . .
H9B H 1.1138 0.3224 0.5816 0.068 Uiso 1 1 calc R . .
C13 C 0.8394(9) -0.1744(7) 0.6490(6) 0.0402(19) Uani 1 1 d . . .
H13A H 0.8066 -0.2345 0.6862 0.048 Uiso 1 1 calc R . .
H13B H 0.7642 -0.1654 0.5995 0.048 Uiso 1 1 calc R . .
C4 C 1.0091(10) 0.3871(8) 0.1209(6) 0.049(2) Uani 1 1 d . . .
H4 H 1.0536 0.3769 0.0630 0.059 Uiso 1 1 calc R . .
C2 C 0.9164(9) 0.3132(7) 0.2598(6) 0.0411(18) Uani 1 1 d . . .
C12 C 0.8396(9) -0.0781(6) 0.7071(5) 0.0397(18) Uani 1 1 d . . .
H12A H 0.7365 -0.0657 0.7318 0.048 Uiso 1 1 calc R . .
H12B H 0.9112 -0.0869 0.7585 0.048 Uiso 1 1 calc R . .
C1 C 0.8863(8) 0.2196(6) 0.3199(6) 0.0373(17) Uani 1 1 d . . .
H1A H 0.8763 0.1571 0.2809 0.045 Uiso 1 1 calc R . .
H1B H 0.7876 0.2300 0.3509 0.045 Uiso 1 1 calc R . .
C11 C 0.9152(11) 0.0990(7) 0.7077(5) 0.047(2) Uani 1 1 d . . .
H11A H 1.0081 0.0881 0.7447 0.056 Uiso 1 1 calc R . .
H11B H 0.8290 0.1123 0.7492 0.056 Uiso 1 1 calc R . .
C3 C 0.9853(10) 0.3025(7) 0.1780(6) 0.049(2) Uani 1 1 d . . .
H3 H 1.0182 0.2353 0.1594 0.058 Uiso 1 1 calc R . .
C8 C 1.0144(11) 0.2863(7) 0.4578(6) 0.050(2) Uani 1 1 d . . .
H8A H 0.9099 0.3026 0.4784 0.060 Uiso 1 1 calc R . .
H8B H 1.0553 0.3489 0.4270 0.060 Uiso 1 1 calc R . .
C10 C 0.9368(11) 0.1904(7) 0.6455(6) 0.052(2) Uani 1 1 d . . .
H10A H 0.8454 0.1996 0.6070 0.062 Uiso 1 1 calc R . .
H10B H 0.9520 0.2547 0.6815 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.2211(3) 0.5283(3) 0.4282(2) 0.0756(8) Uani 1 1 d . . .
Cl2 Cl 0.5121(3) 0.30274(19) 0.42828(19) 0.0667(7) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.0318(2) 0.0350(2) 0.0236(2) 0.00332(16) 0.00357(13) -0.00076(16)
O2 0.048(3) 0.045(3) 0.022(3) 0.003(2) 0.003(2) 0.002(2)
O3 0.038(3) 0.035(3) 0.031(3) 0.002(2) 0.006(2) 0.003(2)
O1S 0.034(3) 0.045(3) 0.033(3) 0.001(3) 0.000(2) -0.006(2)
O1 0.053(4) 0.054(4) 0.037(3) 0.001(3) 0.005(3) -0.008(3)
C7 0.040(4) 0.057(6) 0.054(6) 0.009(4) 0.000(4) 0.009(4)
C5 0.046(5) 0.056(6) 0.045(6) 0.021(4) -0.018(4) -0.009(4)
C6 0.050(5) 0.053(6) 0.068(8) 0.012(5) -0.008(5) 0.013(4)
N3 0.039(4) 0.037(3) 0.030(4) 0.003(3) -0.002(3) -0.005(3)
C9 0.073(6) 0.057(6) 0.040(5) -0.001(4) -0.003(5) -0.032(5)
C13 0.031(4) 0.054(5) 0.035(5) 0.009(4) 0.002(3) -0.002(3)
C4 0.047(5) 0.069(6) 0.032(5) 0.012(4) -0.008(4) -0.008(4)
C2 0.035(4) 0.054(5) 0.034(4) 0.005(4) -0.010(3) 0.000(3)
C12 0.041(4) 0.050(5) 0.028(4) 0.014(4) 0.005(3) 0.005(4)
C1 0.025(3) 0.043(4) 0.044(5) 0.005(4) 0.000(3) -0.005(3)
C11 0.065(6) 0.054(5) 0.022(4) -0.004(4) 0.003(4) -0.001(4)
C3 0.054(5) 0.061(5) 0.031(5) -0.012(4) -0.010(4) -0.010(4)
C8 0.065(6) 0.044(5) 0.041(5) -0.004(4) 0.003(4) -0.007(4)
C10 0.065(6) 0.047(5) 0.043(5) 0.000(4) 0.008(5) 0.009(4)
Cl1 0.0436(13) 0.133(2) 0.0507(16) 0.0255(16) -0.0003(11) -0.0057(14)
Cl2 0.0838(18) 0.0501(13) 0.0662(17) -0.0003(12) 0.0297(14) -0.0028(12)
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 O3 1.785(5) . ?
U1 O3 1.785(5) 3_666 ?
U1 Cl1 2.690(3) 3_666 ?
U1 Cl1 2.690(3) . ?
U1 Cl2 2.745(2) 3_666 ?
U1 Cl2 2.745(2) . ?
O2 C12 1.408(9) . ?
O2 C11 1.450(10) . ?
O1 C10 1.420(11) . ?
O1 C9 1.432(10) . ?
C7 C2 1.384(12) . ?
C7 C6 1.398(13) . ?
C5 C4 1.363(13) . ?
C5 C6 1.406(16) . ?
N3 C8 1.496(11) . ?
N3 C13 1.501(10) 3_756 ?
N3 C1 1.525(10) . ?
C9 C8 1.533(13) . ?
C13 N3 1.501(10) 3_756 ?
C13 C12 1.503(12) . ?
C4 C3 1.390(12) . ?
C2 C3 1.359(11) . ?
C2 C1 1.516(11) . ?
C11 C10 1.501(12) . ?