#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008091.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_2008091
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  62
_journal_page_last  64
_publ_section_title
;
A cylindrical macrocycle with two cesium cations sandwiched between two
diaza-18-crown-6 macrocycles
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Plenio, Herbert'
  'Hermann, Jorg'
_chemical_name_common  '(FN2O4)2'
_chemical_formula_moiety  '[Cs2 (C40 H62 F2 N4 O8)(C2 F6 O6 S2)2]'
_chemical_formula_sum  'C42 H62 Cs2 F8 N4 O14 S2'
_chemical_formula_weight  1328.90
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  21.331(4)
_cell_length_b  12.203(2)
_cell_length_c  20.881(4)
_cell_angle_alpha  90.00
_cell_angle_beta  92.26(3)
_cell_angle_gamma  90.00
_cell_volume  5431.1(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.625
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cs 0.346832(11) 0.70108(2) 0.593191(12) 0.05140(11) Uani d . 1 . . Cs
  C1 0.1113(2) 0.4733(4) 0.4305(2) 0.0618(11) Uani d . 1 . . C
  H1A 0.0989 0.3993 0.4189 0.074 Uiso calc . 1 . . H
  H1B 0.0899 0.4924 0.4692 0.074 Uiso calc . 1 . . H
  C2 0.18112(19) 0.4741(3) 0.4459(2) 0.0513(9) Uani d . 1 . . C
  C3 0.2251(2) 0.5345(3) 0.4120(2) 0.0537(9) Uani d . 1 . . C
  H3 0.2124 0.5725 0.3752 0.064 Uiso calc . 1 . . H
  C4 0.2871(2) 0.5375(3) 0.4335(2) 0.0561(10) Uani d . 1 . . C
  H4 0.3162 0.5754 0.4099 0.067 Uiso calc . 1 . . H
  C5 0.30643(19) 0.4855(4) 0.4891(2) 0.0567(10) Uani d . 1 . . C
  H5 0.3482 0.4901 0.5033 0.068 Uiso calc . 1 . . H
  C6 0.2642(2) 0.4259(3) 0.5245(2) 0.0547(10) Uani d . 1 . . C
  C7 0.2037(2) 0.4198(3) 0.4988(2) 0.0531(9) Uani d . 1 . . C
  C8 0.2782(2) 0.3771(4) 0.5902(2) 0.0704(12) Uani d . 1 . . C
  H8A 0.2425 0.3898 0.6166 0.085 Uiso calc . 1 . . H
  H8B 0.2831 0.2984 0.5858 0.085 Uiso calc . 1 . . H
  C9 0.3901(3) 0.3598(4) 0.6033(3) 0.0798(15) Uani d . 1 . . C
  H9A 0.3866 0.3473 0.5574 0.096 Uiso calc . 1 . . H
  H9B 0.3907 0.2888 0.6242 0.096 Uiso calc . 1 . . H
  C10 0.4505(2) 0.4167(5) 0.6188(3) 0.0846(16) Uani d . 1 . . C
  H10A 0.4536 0.4326 0.6644 0.101 Uiso calc . 1 . . H
  H10B 0.4851 0.3692 0.6087 0.101 Uiso calc . 1 . . H
  C11 0.5165(2) 0.5610(5) 0.5887(4) 0.0943(19) Uani d . 1 . . C
  H11A 0.5456 0.5109 0.5695 0.113 Uiso calc . 1 . . H
  H11B 0.5291 0.5693 0.6336 0.113 Uiso calc . 1 . . H
  C12 0.5195(2) 0.6679(5) 0.5567(3) 0.0819(16) Uani d . 1 . . C
  H12A 0.5629 0.6874 0.5506 0.098 Uiso calc . 1 . . H
  H12B 0.4981 0.6637 0.5149 0.098 Uiso calc . 1 . . H
  C13 0.4997(2) 0.8567(4) 0.5690(2) 0.0645(12) Uani d . 1 . . C
  H13A 0.4752 0.8651 0.5292 0.077 Uiso calc . 1 . . H
  H13B 0.5436 0.8676 0.5603 0.077 Uiso calc . 1 . . H
  C14 0.4793(2) 0.9398(4) 0.6169(3) 0.0700(13) Uani d . 1 . . C
  H14A 0.4963 0.9190 0.6589 0.084 Uiso calc . 1 . . H
  H14B 0.4974 1.0101 0.6063 0.084 Uiso calc . 1 . . H
  C15 0.3969(2) 0.9989(4) 0.6837(2) 0.0738(14) Uani d . 1 . . C
  H15A 0.3552 1.0309 0.6814 0.089 Uiso calc . 1 . . H
  H15B 0.4266 1.0571 0.6938 0.089 Uiso calc . 1 . . H
  C16 0.4000(2) 0.9166(5) 0.7366(2) 0.0767(14) Uani d . 1 . . C
  H16A 0.4410 0.8818 0.7380 0.092 Uiso calc . 1 . . H
  H16B 0.3948 0.9533 0.7772 0.092 Uiso calc . 1 . . H
  C17 0.3505(3) 0.7639(6) 0.7817(2) 0.0823(16) Uani d . 1 . . C
  H17A 0.3393 0.8056 0.8191 0.099 Uiso calc . 1 . . H
  H17B 0.3915 0.7319 0.7903 0.099 Uiso calc . 1 . . H
  C18 0.3038(3) 0.6755(5) 0.7695(2) 0.0832(16) Uani d . 1 . . C
  H18A 0.2928 0.6423 0.8098 0.100 Uiso calc . 1 . . H
  H18B 0.2659 0.7058 0.7493 0.100 Uiso calc . 1 . . H
  C19 0.2906(3) 0.5005(5) 0.7224(2) 0.0767(14) Uani d . 1 . . C
  H19A 0.2539 0.5170 0.6952 0.092 Uiso calc . 1 . . H
  H19B 0.2767 0.4776 0.7639 0.092 Uiso calc . 1 . . H
  C20 0.3283(3) 0.4099(4) 0.6927(2) 0.0758(14) Uani d . 1 . . C
  H20A 0.3700 0.4088 0.7131 0.091 Uiso calc . 1 . . H
  H20B 0.3086 0.3402 0.7013 0.091 Uiso calc . 1 . . H
  C21 0.1025(3) 0.7239(4) 0.6649(3) 0.0682(12) Uani d . 1 . . C
  N1 0.33428(16) 0.4213(3) 0.62307(18) 0.0594(9) Uani d . 1 . . N
  O1 0.45474(14) 0.5163(3) 0.58361(18) 0.0757(9) Uani d . 1 . . O
  O2 0.49076(14) 0.7493(3) 0.59437(16) 0.0667(8) Uani d . 1 . . O
  N2 0.41051(16) 0.9531(3) 0.62059(17) 0.0562(8) Uani d . 1 . . N
  F1 0.16211(12) 0.3562(2) 0.53114(13) 0.0678(7) Uani d . 1 . . F
  O5 0.20579(19) 0.6925(4) 0.6133(3) 0.1122(17) Uani d . 1 . . O
  O6 0.1157(3) 0.7159(5) 0.5456(2) 0.1251(18) Uani d . 1 . . O
  O7 0.1301(2) 0.5491(3) 0.6071(2) 0.1047(14) Uani d . 1 . . O
  S1 0.14318(6) 0.66228(11) 0.59958(6) 0.0648(3) Uani d . 1 . . S
  F2 0.1266(3) 0.6897(3) 0.72087(16) 0.1247(16) Uani d . 1 . . F
  F3 0.04326(18) 0.6972(3) 0.6645(3) 0.1322(18) Uani d . 1 . . F
  F4 0.10543(17) 0.8318(2) 0.66473(17) 0.0935(10) Uani d . 1 . . F
  O3 0.35278(15) 0.8357(3) 0.72743(14) 0.0652(8) Uani d . 1 . . O
  O4 0.32928(16) 0.5952(3) 0.72917(15) 0.0712(9) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cs 0.04768(15) 0.05478(16) 0.05218(16) -0.00247(11) 0.00763(10) -0.00256(11)
  C1 0.058(2) 0.052(2) 0.076(3) -0.0132(19) 0.009(2) -0.008(2)
  C2 0.055(2) 0.045(2) 0.055(2) -0.0073(17) 0.0112(18) -0.0108(18)
  C3 0.060(2) 0.045(2) 0.057(2) -0.0038(18) 0.0124(18) -0.0050(18)
  C4 0.062(2) 0.050(2) 0.058(2) -0.0086(18) 0.0199(19) -0.0022(19)
  C5 0.052(2) 0.055(2) 0.064(3) -0.0062(18) 0.0108(19) -0.004(2)
  C6 0.063(2) 0.042(2) 0.060(2) -0.0060(18) 0.0140(19) -0.0034(18)
  C7 0.060(2) 0.040(2) 0.061(2) -0.0081(17) 0.0188(19) -0.0033(18)
  C8 0.076(3) 0.063(3) 0.072(3) -0.008(2) 0.011(2) 0.015(2)
  C9 0.078(3) 0.055(3) 0.107(4) 0.015(2) 0.013(3) 0.013(3)
  C10 0.064(3) 0.082(4) 0.107(4) 0.021(3) 0.001(3) 0.016(3)
  C11 0.044(2) 0.089(4) 0.150(6) 0.009(3) 0.011(3) -0.007(4)
  C12 0.058(3) 0.082(4) 0.108(4) -0.001(2) 0.034(3) -0.017(3)
  C13 0.047(2) 0.075(3) 0.073(3) -0.012(2) 0.009(2) -0.005(2)
  C14 0.053(2) 0.075(3) 0.082(3) -0.014(2) -0.003(2) -0.020(3)
  C15 0.080(3) 0.075(3) 0.067(3) -0.014(3) 0.006(2) -0.031(3)
  C16 0.072(3) 0.099(4) 0.058(3) -0.010(3) -0.006(2) -0.029(3)
  C17 0.095(4) 0.107(4) 0.046(3) 0.013(3) 0.006(2) -0.010(3)
  C18 0.094(4) 0.101(4) 0.057(3) 0.013(3) 0.029(3) 0.007(3)
  C19 0.083(3) 0.089(4) 0.059(3) -0.006(3) 0.021(2) 0.017(3)
  C20 0.089(4) 0.068(3) 0.070(3) -0.004(3) 0.002(3) 0.025(3)
  C21 0.080(3) 0.050(3) 0.075(3) -0.008(2) 0.013(2) 0.001(2)
  N1 0.059(2) 0.055(2) 0.065(2) 0.0040(16) 0.0088(17) 0.0109(17)
  O1 0.0507(17) 0.071(2) 0.106(3) 0.0078(15) 0.0071(16) 0.008(2)
  O2 0.0509(16) 0.075(2) 0.075(2) -0.0036(15) 0.0173(14) -0.0092(18)
  N2 0.0533(19) 0.055(2) 0.060(2) -0.0080(15) 0.0015(15) -0.0173(17)
  F1 0.0657(15) 0.0545(14) 0.0846(18) -0.0171(12) 0.0208(13) 0.0072(13)
  O5 0.054(2) 0.106(3) 0.178(5) -0.008(2) 0.020(3) 0.010(3)
  O6 0.155(5) 0.164(5) 0.056(2) -0.028(3) -0.015(3) 0.013(3)
  O7 0.129(3) 0.061(2) 0.128(3) -0.019(2) 0.059(3) -0.026(2)
  S1 0.0647(7) 0.0689(7) 0.0618(7) -0.0133(6) 0.0175(5) -0.0062(6)
  F2 0.221(5) 0.094(3) 0.0585(19) -0.018(3) 0.008(2) 0.0120(17)
  F3 0.086(2) 0.100(3) 0.216(5) -0.0151(19) 0.077(3) -0.028(3)
  F4 0.123(3) 0.0523(16) 0.107(2) -0.0048(16) 0.027(2) -0.0076(16)
  O3 0.0647(18) 0.080(2) 0.0505(16) -0.0006(16) -0.0021(14) -0.0115(16)
  O4 0.078(2) 0.078(2) 0.0590(18) 0.0002(17) 0.0239(15) 0.0006(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cs O5 . 3.056(4) ?
  Cs O2 . 3.125(3) ?
  Cs O4 . 3.155(3) ?
  Cs O6 7_566 3.201(5) ?
  Cs O1 . 3.234(3) ?
  Cs O3 . 3.247(3) ?
  Cs N2 . 3.401(3) ?
  Cs N1 . 3.484(4) ?
  Cs C5 . 3.498(4) ?
  Cs C3 7_566 3.573(4) ?
  Cs C12 . 3.812(5) ?
  Cs C13 . 3.824(4) ?
  C1 N2 7_566 1.457(6) ?
  C1 C2 . 1.511(6) ?
  C2 C7 . 1.360(6) ?
  C2 C3 . 1.406(6) ?
  C3 C4 . 1.379(6) ?
  C3 Cs 7_566 3.573(4) ?
  C4 C5 . 1.373(6) ?
  C5 C6 . 1.392(6) ?
  C6 C7 . 1.379(6) ?
  C6 C8 . 1.515(6) ?
  C7 F1 . 1.376(4) ?
  C8 N1 . 1.458(6) ?
  C9 N1 . 1.480(6) ?
  C9 C10 . 1.488(8) ?
  C10 O1 . 1.425(6) ?
  C11 O1 . 1.426(6) ?
  C11 C12 . 1.468(9) ?
  C12 O2 . 1.421(6) ?
  C13 O2 . 1.428(6) ?
  C13 C14 . 1.500(7) ?
  C14 N2 . 1.482(6) ?
  C15 N2 . 1.470(6) ?
  C15 C16 . 1.492(8) ?
  C16 O3 . 1.418(6) ?
  C17 O3 . 1.434(7) ?
  C17 C18 . 1.484(9) ?
  C18 O4 . 1.415(6) ?
  C19 O4 . 1.423(6) ?
  C19 C20 . 1.515(8) ?
  C20 N1 . 1.470(6) ?
  C21 F3 . 1.305(6) ?
  C21 F4 . 1.319(5) ?
  C21 F2 . 1.326(6) ?
  C21 S1 . 1.808(5) ?
  N2 C1 7_566 1.457(6) ?
  O5 S1 . 1.404(4) ?
  O6 S1 . 1.411(5) ?
  O6 Cs 7_566 3.201(5) ?
  O7 S1 . 1.419(4) ?
_cod_database_code 2008091