#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008110.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_2008110
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
A cylindrical macrocycle with two diaza-18-crown-6 macrocycles
encapsulating two silver cations
;
loop_
_publ_author_name
  'Plenio, Herbert'
  'Diodone, Ralph'
_chemical_name_common  '(ClN2O4)2 - 2AgCF3SO3'
_chemical_formula_sum  'C42 H62 Ag2 Cl2 F6 N4 O14 S2'
_chemical_formula_iupac  '[Ag2 (C40 H62 Cl2 N4 O8)](C F3 S O3)2'
_chemical_formula_weight  1311.72
_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  11.150(2)
_cell_length_b  9.028(2)
_cell_length_c  25.637(5)
_cell_angle_alpha  90.00
_cell_angle_beta  91.37(3)
_cell_angle_gamma  90.00
_cell_volume  2579.9(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.689
_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
  Ag1 0.098235(16) 0.14618(2) 0.134475(7) 0.03820(7) Uani d . 1 . . Ag
  Cl1 0.36885(6) -0.07611(11) -0.03834(3) 0.0636(2) Uani d . 1 . . Cl
  O1 0.02055(17) -0.0891(2) 0.18746(7) 0.0470(4) Uani d . 1 . . O
  O2 0.24884(18) 0.0215(2) 0.20522(7) 0.0506(5) Uani d . 1 . . O
  O3 0.18526(16) 0.3956(2) 0.09663(8) 0.0492(5) Uani d . 1 . . O
  O4 0.03445(17) 0.4085(2) 0.17914(8) 0.0487(4) Uani d . 1 . . O
  N1 -0.10912(18) 0.1635(2) 0.14453(7) 0.0353(4) Uani d . 1 . . N
  N2 0.28809(17) 0.1024(2) 0.09914(8) 0.0345(4) Uani d . 1 . . N
  C1 0.3043(2) -0.0485(3) 0.07795(10) 0.0396(6) Uani d . 1 . . C
  H1A 0.3064 -0.1180 0.1068 0.048 Uiso calc R 1 . . H
  H1B 0.3816 -0.0530 0.0614 0.048 Uiso calc R 1 . . H
  C2 0.2087(2) -0.0985(3) 0.03876(9) 0.0335(5) Uani d . 1 . . C
  C3 0.0967(2) -0.1358(3) 0.05700(10) 0.0393(5) Uani d . 1 . . C
  H3 0.0794 -0.1182 0.0918 0.047 Uiso calc R 1 . . H
  C4 0.0103(2) -0.1986(3) 0.02463(10) 0.0438(6) Uani d . 1 . . C
  H4 -0.0654 -0.2197 0.0372 0.053 Uiso calc R 1 . . H
  C5 0.0364(2) -0.2298(3) -0.02636(10) 0.0416(6) Uani d . 1 . . C
  H5 -0.0212 -0.2764 -0.0475 0.050 Uiso calc R 1 . . H
  C6 0.1462(2) -0.1935(3) -0.04715(9) 0.0354(5) Uani d . 1 . . C
  C7 -0.1728(2) 0.2449(3) 0.10179(10) 0.0424(6) Uani d . 1 . . C
  H7A -0.1522 0.3490 0.1046 0.051 Uiso calc R 1 . . H
  H7B -0.2584 0.2363 0.1069 0.051 Uiso calc R 1 . . H
  C8 0.2304(2) -0.1252(3) -0.01375(9) 0.0358(5) Uani d . 1 . . C
  C9 -0.1588(2) 0.0109(3) 0.14748(11) 0.0453(6) Uani d . 1 . . C
  H9A -0.1448 -0.0392 0.1147 0.054 Uiso calc R 1 . . H
  H9B -0.2449 0.0175 0.1515 0.054 Uiso calc R 1 . . H
  C10 -0.1067(3) -0.0819(3) 0.19139(11) 0.0524(7) Uani d . 1 . . C
  H10A -0.1273 -0.0388 0.2246 0.063 Uiso calc R 1 . . H
  H10B -0.1402 -0.1811 0.1896 0.063 Uiso calc R 1 . . H
  C11 0.0817(3) -0.1088(4) 0.23607(11) 0.0578(8) Uani d . 1 . . C
  H11A 0.0550 -0.1994 0.2525 0.069 Uiso calc R 1 . . H
  H11B 0.0646 -0.0266 0.2591 0.069 Uiso calc R 1 . . H
  C12 0.2120(3) -0.1166(3) 0.22677(12) 0.0586(8) Uani d . 1 . . C
  H12A 0.2556 -0.1353 0.2593 0.070 Uiso calc R 1 . . H
  H12B 0.2288 -0.1966 0.2028 0.070 Uiso calc R 1 . . H
  C13 0.3674(2) 0.0194(3) 0.18686(10) 0.0496(7) Uani d . 1 . . C
  H13A 0.3875 -0.0795 0.1752 0.060 Uiso calc R 1 . . H
  H13B 0.4232 0.0466 0.2149 0.060 Uiso calc R 1 . . H
  C14 0.3775(2) 0.1271(3) 0.14241(10) 0.0453(6) Uani d . 1 . . C
  H14A 0.3676 0.2268 0.1557 0.054 Uiso calc R 1 . . H
  H14B 0.4575 0.1201 0.1285 0.054 Uiso calc R 1 . . H
  C15 0.3069(2) 0.2113(3) 0.05691(10) 0.0422(6) Uani d . 1 . . C
  H15A 0.2480 0.1932 0.0292 0.051 Uiso calc R 1 . . H
  H15B 0.3856 0.1948 0.0427 0.051 Uiso calc R 1 . . H
  C16 0.2979(3) 0.3722(3) 0.07352(12) 0.0503(7) Uani d . 1 . . C
  H16A 0.3621 0.3956 0.0984 0.060 Uiso calc R 1 . . H
  H16B 0.3057 0.4363 0.0434 0.060 Uiso calc R 1 . . H
  C17 0.1809(3) 0.5239(3) 0.12837(13) 0.0557(7) Uani d . 1 . . C
  H17A 0.1991 0.6111 0.1079 0.067 Uiso calc R 1 . . H
  H17B 0.2398 0.5166 0.1567 0.067 Uiso calc R 1 . . H
  C18 0.0585(3) 0.5361(3) 0.14950(14) 0.0595(8) Uani d . 1 . . C
  H18A 0.0532 0.6236 0.1713 0.071 Uiso calc R 1 . . H
  H18B 0.0000 0.5452 0.1211 0.071 Uiso calc R 1 . . H
  C19 -0.0861(3) 0.4005(3) 0.19593(11) 0.0499(7) Uani d . 1 . . C
  H19A -0.1375 0.4597 0.1731 0.060 Uiso calc R 1 . . H
  H19B -0.0911 0.4397 0.2310 0.060 Uiso calc R 1 . . H
  C20 -0.1276(2) 0.2413(3) 0.19493(10) 0.0481(7) Uani d . 1 . . C
  H20A -0.0850 0.1876 0.2224 0.058 Uiso calc R 1 . . H
  H20B -0.2123 0.2387 0.2026 0.058 Uiso calc R 1 . . H
  S1 0.57769(7) 0.64520(14) 0.15117(3) 0.0761(3) Uani d . 1 . . S
  C100 0.6141(4) 0.6207(5) 0.08422(15) 0.0706(10) Uani d . 1 . . C
  O10 0.4548(2) 0.6317(3) 0.15387(12) 0.0718(10) Uani d P 0.864(5) A 1 O
  O11 0.6143(7) 0.7967(11) 0.1627(3) 0.206(4) Uani d P 0.864(5) A 1 O
  O12 0.6509(6) 0.5536(10) 0.17922(19) 0.178(4) Uani d P 0.864(5) A 1 O
  O13 0.5724(13) 0.4381(16) 0.1494(6) 0.048(4) Uiso d P 0.136(5) A 2 O
  O14 0.5867(16) 0.8184(19) 0.1477(7) 0.035(4) Uiso d P 0.136(5) A 2 O
  O15 0.6779(19) 0.629(2) 0.1754(8) 0.049(5) Uiso d P 0.136(5) A 2 O
  F1 0.5982(7) 0.4780(5) 0.0722(3) 0.110(2) Uani d P 0.736(18) B 1 F
  F2 0.5391(8) 0.6890(12) 0.05245(18) 0.114(3) Uani d P 0.736(18) B 1 F
  F3 0.7239(8) 0.6473(15) 0.0725(4) 0.125(4) Uani d P 0.736(18) B 1 F
  F4 0.614(3) 0.763(3) 0.0684(12) 0.165(12) Uani d P 0.264(18) B 2 F
  F5 0.726(3) 0.600(5) 0.0786(13) 0.176(16) Uani d P 0.264(18) B 2 F
  F6 0.555(2) 0.554(7) 0.0515(9) 0.21(2) Uani d P 0.264(18) B 2 F
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
  Ag1 0.03316(11) 0.03884(11) 0.04266(11) 0.00192(8) 0.00251(7) 0.00033(8)
  Cl1 0.0358(3) 0.1038(7) 0.0515(4) -0.0152(4) 0.0081(3) -0.0222(4)
  O1 0.0561(11) 0.0512(11) 0.0337(9) 0.0018(9) -0.0003(8) 0.0032(8)
  O2 0.0589(12) 0.0483(11) 0.0447(10) 0.0088(9) -0.0013(9) 0.0000(9)
  O3 0.0424(10) 0.0401(10) 0.0651(12) -0.0064(8) 0.0015(9) -0.0106(9)
  O4 0.0456(10) 0.0448(10) 0.0555(11) 0.0014(8) -0.0035(8) -0.0058(9)
  N1 0.0367(10) 0.0407(11) 0.0283(10) -0.0002(9) -0.0014(8) -0.0060(8)
  N2 0.0335(10) 0.0380(11) 0.0317(10) -0.0005(8) -0.0038(8) -0.0064(8)
  C1 0.0392(13) 0.0423(14) 0.0368(13) 0.0071(11) -0.0093(10) -0.0092(11)
  C2 0.0363(12) 0.0317(11) 0.0323(12) 0.0042(9) -0.0045(9) -0.0040(10)
  C3 0.0453(14) 0.0420(14) 0.0306(12) 0.0001(11) 0.0002(10) -0.0022(10)
  C4 0.0395(13) 0.0506(15) 0.0413(14) -0.0085(12) 0.0017(11) 0.0023(12)
  C5 0.0377(13) 0.0455(14) 0.0411(14) -0.0056(11) -0.0092(10) -0.0006(12)
  C6 0.0359(12) 0.0378(12) 0.0322(12) 0.0042(10) -0.0058(9) -0.0042(10)
  C7 0.0390(13) 0.0494(15) 0.0386(13) 0.0077(11) -0.0060(10) -0.0102(12)
  C8 0.0289(11) 0.0421(13) 0.0362(12) 0.0034(10) -0.0018(9) -0.0031(10)
  C9 0.0413(14) 0.0505(16) 0.0441(14) -0.0083(12) 0.0032(11) -0.0034(12)
  C10 0.0593(17) 0.0512(16) 0.0473(16) -0.0111(14) 0.0109(13) 0.0039(13)
  C11 0.080(2) 0.0592(18) 0.0340(14) -0.0014(16) -0.0053(14) 0.0102(13)
  C12 0.079(2) 0.0491(17) 0.0465(16) 0.0058(15) -0.0154(15) 0.0093(13)
  C13 0.0492(15) 0.0591(17) 0.0399(14) 0.0094(13) -0.0153(11) -0.0118(13)
  C14 0.0369(13) 0.0554(16) 0.0431(14) -0.0021(12) -0.0086(11) -0.0161(12)
  C15 0.0375(13) 0.0494(15) 0.0400(13) -0.0033(11) 0.0056(10) -0.0009(12)
  C16 0.0467(15) 0.0446(15) 0.0599(17) -0.0107(12) 0.0059(13) 0.0035(13)
  C17 0.0575(17) 0.0323(14) 0.077(2) -0.0063(12) -0.0005(15) -0.0087(14)
  C18 0.0598(18) 0.0346(14) 0.084(2) 0.0033(13) 0.0006(16) -0.0099(15)
  C19 0.0498(15) 0.0574(17) 0.0424(15) 0.0057(13) -0.0040(12) -0.0220(13)
  C20 0.0455(14) 0.0656(18) 0.0333(13) -0.0003(13) 0.0036(11) -0.0125(13)
  S1 0.0433(4) 0.1376(10) 0.0475(4) -0.0071(5) 0.0041(3) 0.0072(5)
  C100 0.072(2) 0.083(3) 0.057(2) 0.011(2) 0.0104(18) 0.0136(19)
  O10 0.0465(14) 0.090(2) 0.080(2) -0.0072(13) 0.0172(13) -0.0078(16)
  O11 0.159(6) 0.256(8) 0.205(8) -0.133(6) 0.059(5) -0.126(6)
  O12 0.143(5) 0.313(10) 0.080(3) 0.127(6) 0.034(3) 0.086(5)
  F1 0.126(5) 0.087(3) 0.117(4) 0.024(3) -0.002(3) -0.038(3)
  F2 0.143(6) 0.146(6) 0.052(3) 0.052(5) -0.008(3) 0.022(3)
  F3 0.084(5) 0.201(9) 0.093(4) -0.033(6) 0.048(3) 0.009(5)
  F4 0.23(3) 0.125(14) 0.148(18) 0.043(16) 0.059(19) 0.104(14)
  F5 0.120(17) 0.28(3) 0.134(15) 0.10(2) 0.094(12) 0.112(18)
  F6 0.097(15) 0.46(6) 0.084(14) -0.08(2) 0.019(11) -0.11(3)
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
  Ag1 N1 . 2.338(2) ?
  Ag1 N2 . 2.356(2) ?
  Cl1 C8 . 1.739(2) ?
  O1 C11 . 1.417(3) ?
  O1 C10 . 1.426(3) ?
  O2 C13 . 1.414(3) ?
  O2 C12 . 1.427(4) ?
  O3 C16 . 1.418(3) ?
  O3 C17 . 1.418(3) ?
  O4 C18 . 1.409(4) ?
  O4 C19 . 1.423(3) ?
  N1 C7 . 1.486(3) ?
  N1 C9 . 1.487(3) ?
  N1 C20 . 1.489(3) ?
  N2 C15 . 1.481(3) ?
  N2 C1 . 1.480(3) ?
  N2 C14 . 1.491(3) ?
  C1 C2 . 1.516(3) ?
  C2 C3 . 1.386(3) ?
  C2 C8 . 1.394(3) ?
  C3 C4 . 1.378(4) ?
  C4 C5 . 1.375(4) ?
  C5 C6 . 1.386(4) ?
  C6 C8 . 1.399(3) ?
  C6 C7 3 1.512(3) ?
  C7 C6 3 1.512(3) ?
  C9 C10 . 1.509(4) ?
  C11 C12 . 1.480(5) ?
  C13 C14 . 1.504(4) ?
  C15 C16 . 1.517(4) ?
  C17 C18 . 1.485(4) ?
  C19 C20 . 1.510(4) ?
  S1 O15 . 1.27(2) ?
  S1 O12 . 1.356(5) ?
  S1 O10 . 1.379(3) ?
  S1 O11 . 1.455(8) ?
  S1 O14 . 1.570(18) ?
  S1 C100 . 1.787(4) ?
  S1 O13 . 1.871(15) ?
  C100 F6 . 1.213(18) ?
  C100 F5 . 1.27(3) ?
  C100 F3 . 1.289(9) ?
  C100 F2 . 1.308(6) ?
  C100 F1 . 1.335(7) ?
  C100 F4 . 1.346(17) ?