#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100354.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_7100354
loop_
_publ_author_name
'Feihe Huang'
'Ilia A. Guzei'
'Jason W. Jones'
'Harry W. Gibson'
_publ_section_title
;
Remarkably improved complexation of a bisparaquat by
formation of a pseudocryptand-based [3]pseudorotaxane
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417661h
_journal_year                    2005
_chemical_formula_sum            'C102 H138 F12 N4 O34'
_chemical_formula_weight         2192.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.345(3)
_cell_angle_beta                 93.511(3)
_cell_angle_gamma                106.790(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1544(19)
_cell_length_b                   15.267(3)
_cell_length_c                   16.196(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2503.2(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.454
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
F1 F -0.1467(5) 0.1224(4) 0.3639(5) 0.0532(17) Uani 1 1 d . . .
F2 F -0.0655(6) 0.0265(4) 0.3993(5) 0.0542(17) Uani 1 1 d . . .
F3 F -0.0869(6) 0.0193(5) 0.2686(5) 0.072(2) Uani 1 1 d . . .
F4 F 0.6173(15) 0.0698(13) 0.0737(10) 0.112(3) Uani 0.520(9) 1 d PD A 1
F5 F 0.6763(14) 0.1119(11) 0.2108(10) 0.112(3) Uani 0.520(9) 1 d PD A 1
F6 F 0.6351(14) -0.0349(10) 0.1335(12) 0.112(3) Uani 0.520(9) 1 d PD A 1
F4A F 0.5972(16) -0.0201(12) 0.0665(10) 0.112(3) Uani 0.480(9) 1 d PD A 2
F5A F 0.6409(16) 0.0064(14) 0.2032(12) 0.112(3) Uani 0.480(9) 1 d PD A 2
F6A F 0.6826(14) 0.1239(10) 0.1514(12) 0.112(3) Uani 0.480(9) 1 d PD A 2
O1 O 0.5275(6) 0.3759(4) 0.4192(4) 0.0350(15) Uani 1 1 d . . .
H1 H 0.4945 0.3167 0.3931 0.052 Uiso 1 1 calc R . .
O2 O 0.5996(6) 0.3889(4) 0.1300(4) 0.0334(15) Uani 1 1 d . B .
O3 O 0.4594(6) 0.2622(4) -0.0333(3) 0.0293(14) Uani 1 1 d D . .
O4A O 0.2732(9) 0.3050(7) -0.1091(7) 0.0371(14) Uiso 0.598(9) 1 d PD B 1
C24A C 0.4529(14) 0.2433(17) -0.1242(5) 0.0371(14) Uiso 0.598(9) 1 d PD B 1
H24A H 0.4741 0.1839 -0.1511 0.044 Uiso 0.598(9) 1 calc PR B 1
H24B H 0.5122 0.2976 -0.1379 0.044 Uiso 0.598(9) 1 calc PR B 1
C25A C 0.3177(14) 0.2310(10) -0.1563(11) 0.0371(14) Uiso 0.598(9) 1 d PD B 1
H25A H 0.3101 0.2283 -0.2182 0.044 Uiso 0.598(9) 1 calc PR B 1
H25B H 0.2626 0.1686 -0.1531 0.044 Uiso 0.598(9) 1 calc PR B 1
C26A C 0.1581(11) 0.3088(13) -0.1467(10) 0.0371(14) Uiso 0.598(9) 1 d PD B 1
H26A H 0.1552 0.2905 -0.2107 0.044 Uiso 0.598(9) 1 calc PR B 1
H26B H 0.1580 0.3763 -0.1264 0.044 Uiso 0.598(9) 1 calc PR B 1
C27A C 0.0394(16) 0.2457(12) -0.1273(6) 0.0371(14) Uiso 0.598(9) 1 d PD B 1
H27A H -0.0337 0.2558 -0.1564 0.044 Uiso 0.598(9) 1 calc PR B 1
H27B H 0.0346 0.1779 -0.1552 0.044 Uiso 0.598(9) 1 calc PR B 1
O4B O 0.2103(13) 0.2273(11) -0.1269(10) 0.0371(14) Uiso 0.402(9) 1 d PD B 2
C24B C 0.424(2) 0.237(2) -0.1242(5) 0.0371(14) Uiso 0.402(9) 1 d PD B 2
H24C H 0.4014 0.1658 -0.1478 0.044 Uiso 0.402(9) 1 calc PR B 2
H24D H 0.5012 0.2640 -0.1479 0.044 Uiso 0.402(9) 1 calc PR B 2
C25B C 0.3192(16) 0.2642(19) -0.1622(16) 0.0371(14) Uiso 0.402(9) 1 d PD B 2
H25C H 0.3425 0.3351 -0.1468 0.044 Uiso 0.402(9) 1 calc PR B 2
H25D H 0.3032 0.2364 -0.2265 0.044 Uiso 0.402(9) 1 calc PR B 2
C26B C 0.1162(18) 0.2651(18) -0.1496(16) 0.0371(14) Uiso 0.402(9) 1 d PD B 2
H26C H 0.1098 0.2585 -0.2125 0.044 Uiso 0.402(9) 1 calc PR B 2
H26D H 0.1413 0.3346 -0.1166 0.044 Uiso 0.402(9) 1 calc PR B 2
C27B C -0.011(2) 0.2143(17) -0.1307(6) 0.0371(14) Uiso 0.402(9) 1 d PD B 2
H27C H -0.0808 0.2323 -0.1548 0.044 Uiso 0.402(9) 1 calc PR B 2
H27D H -0.0317 0.1433 -0.1496 0.044 Uiso 0.402(9) 1 calc PR B 2
O5 O 0.0229(7) 0.2565(6) -0.0396(4) 0.050(2) Uani 1 1 d D . .
O6 O -0.0844(6) 0.3340(5) 0.1075(5) 0.0413(17) Uani 1 1 d . B .
O7 O -0.0594(6) 0.3550(5) 0.4121(5) 0.0391(17) Uani 1 1 d . B .
H7 H -0.0332 0.3073 0.3973 0.059 Uiso 1 1 calc R . .
O8 O -0.0668(5) 0.6199(4) 0.3138(4) 0.0249(13) Uani 1 1 d . B .
O9 O 0.1032(5) 0.8060(4) 0.3646(3) 0.0186(12) Uani 1 1 d . . .
O10 O 0.3611(5) 0.9145(4) 0.3735(3) 0.0176(11) Uani 1 1 d . . .
O11 O 0.5621(5) 0.8374(4) 0.3925(4) 0.0220(12) Uani 1 1 d . . .
O12 O 0.6398(5) 0.6710(4) 0.3497(4) 0.0250(13) Uani 1 1 d . . .
O13 O 0.0866(5) 0.2414(4) 0.3939(4) 0.0268(13) Uani 1 1 d . . .
O14 O 0.1590(6) 0.1176(4) 0.3437(4) 0.0306(14) Uani 1 1 d . . .
O15 O 0.3834(9) -0.0499(7) 0.1289(7) 0.078(3) Uani 1 1 d . . .
O16 O 0.4398(9) 0.1062(6) 0.1984(5) 0.061(2) Uani 1 1 d . . .
O17 O 0.4214(6) 0.1867(4) 0.3618(4) 0.0330(15) Uani 1 1 d D . .
H17O H 0.455(5) 0.161(6) 0.317(3) 0.05(3) Uiso 1 1 d D . .
H17P H 0.3385(10) 0.171(6) 0.358(4) 0.03(3) Uiso 1 1 d D . .
N1 N 0.2841(5) 0.6674(5) 0.4307(4) 0.0172(14) Uani 1 1 d . . .
N2 N 0.2547(6) 0.2316(5) 0.1238(4) 0.0210(15) Uani 1 1 d . . .
C1 C 0.3038(8) 0.7617(6) 0.4983(5) 0.0252(18) Uani 1 1 d . . .
H1A H 0.2781 0.8049 0.4716 0.038 Uiso 1 1 calc R . .
H1B H 0.3936 0.7905 0.5239 0.038 Uiso 1 1 calc R . .
H1C H 0.2527 0.7516 0.5440 0.038 Uiso 1 1 calc R . .
C2 C 0.2506(6) 0.5860(6) 0.4514(5) 0.0180(16) Uani 1 1 d . . .
H2 H 0.2340 0.5883 0.5087 0.022 Uiso 1 1 calc R . .
C3 C 0.2398(7) 0.4990(6) 0.3918(5) 0.0183(16) Uani 1 1 d . . .
H3 H 0.2163 0.4420 0.4081 0.022 Uiso 1 1 calc R . .
C4 C 0.2629(7) 0.4940(6) 0.3077(5) 0.0216(10) Uani 1 1 d . . .
C5 C 0.2943(7) 0.5813(6) 0.2874(6) 0.0230(18) Uani 1 1 d . . .
H5 H 0.3092 0.5813 0.2303 0.028 Uiso 1 1 calc R . .
C6 C 0.3033(7) 0.6657(5) 0.3496(5) 0.0218(17) Uani 1 1 d . . .
H6 H 0.3233 0.7238 0.3350 0.026 Uiso 1 1 calc R . .
C7 C 0.2597(7) 0.2396(5) 0.2078(5) 0.0198(17) Uani 1 1 d . . .
H7A H 0.2627 0.1863 0.2262 0.024 Uiso 1 1 calc R . .
C8 C 0.2607(7) 0.3227(6) 0.2685(5) 0.0183(16) Uani 1 1 d . . .
H8 H 0.2643 0.3265 0.3282 0.022 Uiso 1 1 calc R . .
C9 C 0.2565(7) 0.4022(6) 0.2432(5) 0.0216(10) Uani 1 1 d . . .
C10 C 0.2506(7) 0.3898(6) 0.1544(5) 0.0202(17) Uani 1 1 d . . .
H10 H 0.2467 0.4415 0.1337 0.024 Uiso 1 1 calc R . .
C11 C 0.2502(7) 0.3051(6) 0.0961(5) 0.0200(17) Uani 1 1 d . . .
H11 H 0.2467 0.2987 0.0358 0.024 Uiso 1 1 calc R . .
C12 C 0.2533(8) 0.1386(6) 0.0603(6) 0.0244(18) Uani 1 1 d . . .
H12A H 0.3062 0.1095 0.0882 0.029 Uiso 1 1 calc R . .
H12B H 0.2911 0.1515 0.0095 0.029 Uiso 1 1 calc R . .
C13 C 0.1200(7) 0.0674(5) 0.0291(5) 0.0148(15) Uani 1 1 d . . .
C14 C 0.0750(8) 0.0287(6) -0.0578(6) 0.029(2) Uani 1 1 d . . .
H14 H 0.1265 0.0483 -0.0981 0.035 Uiso 1 1 calc R . .
C15 C 0.0421(9) 0.0375(6) 0.0878(5) 0.029(2) Uani 1 1 d . . .
H15 H 0.0716 0.0637 0.1487 0.035 Uiso 1 1 calc R . .
C16 C 0.5618(7) 0.4239(6) 0.3591(6) 0.028(2) Uani 1 1 d . . .
C17 C 0.5701(7) 0.3747(6) 0.2751(6) 0.026(2) Uani 1 1 d . . .
H17 H 0.5586 0.3076 0.2576 0.032 Uiso 1 1 calc R . .
C18 C 0.5963(7) 0.4278(6) 0.2160(6) 0.0241(18) Uani 1 1 d . . .
C19 C 0.6176(8) 0.5266(7) 0.2440(6) 0.032(2) Uani 1 1 d . . .
H19 H 0.6347 0.5619 0.2039 0.038 Uiso 1 1 calc R . .
C20 C 0.6143(7) 0.5735(6) 0.3291(6) 0.0239(18) Uani 1 1 d . . .
C21 C 0.5838(7) 0.5231(6) 0.3889(5) 0.0249(19) Uani 1 1 d . . .
H21 H 0.5782 0.5551 0.4474 0.030 Uiso 1 1 calc R . .
C22 C 0.5890(8) 0.2894(6) 0.0986(6) 0.032(2) Uani 1 1 d . . .
H22A H 0.5127 0.2500 0.1151 0.039 Uiso 1 1 calc R B .
H22B H 0.6644 0.2785 0.1240 0.039 Uiso 1 1 calc R . .
C23 C 0.5795(9) 0.2620(6) 0.0020(6) 0.034(2) Uani 1 1 d . B .
H23A H 0.6484 0.3084 -0.0144 0.041 Uiso 1 1 calc R . .
H23B H 0.5878 0.1971 -0.0214 0.041 Uiso 1 1 calc R . .
C28 C -0.0925(12) 0.2067(9) -0.0189(9) 0.065(4) Uani 1 1 d . B .
H28A H -0.1078 0.1364 -0.0421 0.078 Uiso 1 1 calc R . .
H28B H -0.1629 0.2213 -0.0463 0.078 Uiso 1 1 calc R . .
C29 C -0.0884(10) 0.2359(7) 0.0781(8) 0.049(3) Uani 1 1 d . . .
H29A H -0.1645 0.1946 0.0932 0.059 Uiso 1 1 calc R B .
H29B H -0.0124 0.2284 0.1065 0.059 Uiso 1 1 calc R . .
C30 C -0.0769(7) 0.3795(6) 0.1940(5) 0.0216(10) Uani 1 1 d . . .
C31 C -0.0710(7) 0.3365(6) 0.2581(6) 0.030(2) Uani 1 1 d . B .
H31 H -0.0712 0.2717 0.2438 0.036 Uiso 1 1 calc R . .
C32 C -0.0647(7) 0.3910(6) 0.3444(7) 0.031(2) Uani 1 1 d . . .
C33 C -0.0669(7) 0.4861(6) 0.3678(6) 0.0230(18) Uani 1 1 d . B .
H33 H -0.0657 0.5216 0.4265 0.028 Uiso 1 1 calc R . .
C34 C -0.0709(7) 0.5264(6) 0.2995(6) 0.0266(19) Uani 1 1 d . . .
C35 C -0.0778(8) 0.4729(6) 0.2156(6) 0.030(2) Uani 1 1 d . B .
H35 H -0.0834 0.5009 0.1707 0.036 Uiso 1 1 calc R . .
C36 C -0.0451(8) 0.6817(6) 0.4009(6) 0.0235(18) Uani 1 1 d . . .
H36A H 0.0254 0.6743 0.4355 0.028 Uiso 1 1 calc R B .
H36B H -0.1221 0.6660 0.4283 0.028 Uiso 1 1 calc R . .
C37 C -0.0122(7) 0.7826(5) 0.3968(5) 0.0166(16) Uani 1 1 d . B .
H37A H -0.0802 0.7880 0.3581 0.020 Uiso 1 1 calc R . .
H37B H -0.0045 0.8280 0.4556 0.020 Uiso 1 1 calc R . .
C38 C 0.1426(7) 0.9012(5) 0.3604(5) 0.0194(17) Uani 1 1 d . . .
H38A H 0.1605 0.9476 0.4199 0.023 Uiso 1 1 calc R . .
H38B H 0.0740 0.9116 0.3264 0.023 Uiso 1 1 calc R . .
C39 C 0.2589(8) 0.9179(6) 0.3184(6) 0.0232(18) Uani 1 1 d . . .
H39A H 0.2436 0.8677 0.2612 0.028 Uiso 1 1 calc R . .
H39B H 0.2804 0.9815 0.3088 0.028 Uiso 1 1 calc R . .
C40 C 0.4770(8) 0.9420(6) 0.3417(6) 0.0250(19) Uani 1 1 d . . .
H40A H 0.4960 1.0090 0.3402 0.030 Uiso 1 1 calc R . .
H40B H 0.4695 0.8995 0.2816 0.030 Uiso 1 1 calc R . .
C41 C 0.5821(7) 0.9354(6) 0.3983(6) 0.0227(18) Uani 1 1 d . . .
H41A H 0.6640 0.9619 0.3795 0.027 Uiso 1 1 calc R . .
H41B H 0.5854 0.9737 0.4594 0.027 Uiso 1 1 calc R . .
C42 C 0.6631(7) 0.8267(6) 0.4417(6) 0.0240(18) Uani 1 1 d . . .
H42A H 0.6740 0.8667 0.5032 0.029 Uiso 1 1 calc R . .
H42B H 0.7428 0.8490 0.4188 0.029 Uiso 1 1 calc R . .
C43 C 0.6360(8) 0.7237(6) 0.4365(6) 0.0265(19) Uani 1 1 d . . .
H43A H 0.7001 0.7172 0.4774 0.032 Uiso 1 1 calc R . .
H43B H 0.5513 0.6987 0.4523 0.032 Uiso 1 1 calc R . .
C45 C 0.0766(7) 0.1565(6) 0.3632(5) 0.0181(16) Uani 1 1 d . . .
C46 C -0.0567(9) 0.0819(7) 0.3455(6) 0.038(2) Uani 1 1 d . . .
C47 C 0.4566(10) 0.0328(8) 0.1572(7) 0.042(2) Uani 1 1 d . A .
C48 C 0.5864(14) 0.0405(7) 0.1452(7) 0.069(4) Uani 1 1 d D . .
C50 C 0.449(2) 0.5042(12) 0.0156(11) 0.106(8) Uani 1 1 d . . .
C51 C 0.338(3) 0.525(2) 0.043(2) 0.185(14) Uani 1 1 d . . .
C52 C 0.183(3) 0.5555(17) 0.0683(16) 0.132(8) Uani 1 1 d . . .
C53 C 0.0564(19) 0.5145(13) 0.0236(9) 0.085(6) Uani 1 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
F1 C46 1.331(11) . ?
F2 C46 1.363(12) . ?
F3 C46 1.293(11) . ?
F4 C48 1.382(9) . ?
F5 C48 1.382(9) . ?
F6 C48 1.381(9) . ?
F4A C48 1.383(9) . ?
F5A C48 1.383(9) . ?
F6A C48 1.382(9) . ?
O1 C16 1.384(11) . ?
O2 C18 1.360(10) . ?
O2 C22 1.427(10) . ?
O3 C24A 1.411(7) . ?
O3 C24B 1.411(7) . ?
O3 C23 1.426(12) . ?
O4A C26A 1.411(7) . ?
O4A C25A 1.411(7) . ?
C24A C25A 1.506(13) . ?
C26A C27A 1.506(13) . ?
C27A O5 1.412(7) . ?
O4B C25B 1.411(7) . ?
O4B C26B 1.411(7) . ?
C24B C25B 1.505(13) . ?
C26B C27B 1.505(13) . ?
C27B O5 1.410(7) . ?
O5 C28 1.406(16) . ?
O6 C30 1.363(11) . ?
O6 C29 1.425(11) . ?
O7 C32 1.363(12) . ?
O8 C34 1.367(10) . ?
O8 C36 1.419(10) . ?
O9 C37 1.406(9) . ?
O9 C38 1.415(9) . ?
O10 C40 1.415(9) . ?
O10 C39 1.426(10) . ?
O11 C42 1.414(10) . ?
O11 C41 1.423(9) . ?
O12 C20 1.369(10) . ?
O12 C43 1.419(10) . ?
O13 C45 1.219(9) . ?
O14 C45 1.241(9) . ?
O15 C47 1.226(13) . ?
O16 C47 1.205(13) . ?
N1 C2 1.335(10) . ?
N1 C6 1.338(10) . ?
N1 C1 1.490(10) . ?
N2 C7 1.327(10) . ?
N2 C11 1.334(10) . ?
N2 C12 1.496(10) . ?
C2 C3 1.372(11) . ?
C3 C4 1.386(11) . ?
C4 C5 1.414(11) . ?
C4 C9 1.473(12) . ?
C5 C6 1.366(12) . ?
C7 C8 1.365(11) . ?
C8 C9 1.397(11) . ?
C9 C10 1.392(11) . ?
C10 C11 1.369(11) . ?
C12 C13 1.520(11) . ?
C13 C14 1.362(12) . ?
C13 C15 1.408(11) . ?
C14 C15 1.359(12) 2 ?
C15 C14 1.359(12) 2 ?
C16 C17 1.381(13) . ?
C16 C21 1.395(12) . ?
C17 C18 1.411(13) . ?
C18 C19 1.390(12) . ?
C19 C20 1.370(13) . ?
C20 C21 1.398(13) . ?
C22 C23 1.490(14) . ?
C28 C29 1.503(18) . ?
C30 C35 1.372(12) . ?
C30 C31 1.383(13) . ?
C31 C32 1.397(14) . ?
C32 C33 1.402(12) . ?
C33 C34 1.413(13) . ?
C34 C35 1.359(13) . ?
C36 C37 1.498(11) . ?
C38 C39 1.492(12) . ?
C40 C41 1.487(12) . ?
C42 C43 1.490(12) . ?
C45 C46 1.542(13) . ?
C47 C48 1.448(18) . ?
C50 C50 1.31(4) 2_665 ?
C50 C51 1.42(3) . ?
C51 C52 1.96(4) . ?
C52 C53 1.42(3) . ?
C53 C53 1.32(4) 2_565 ?
