#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/08/7100892.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_7100892
loop_
_publ_author_name
'S.J. Loeb'
'J. Tiburcio'
'S.J. Vella'
_publ_section_title
;
Conformational isomerism in unsymmetrical [2]rotaxanes
as a form of mechanical ?flip? switch
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517642e
_journal_year                    2006
_chemical_formula_sum            'C58 H96 Cl4 N3 Na O21'
_chemical_formula_weight         1336.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.950(2)
_cell_angle_beta                 99.351(2)
_cell_angle_gamma                108.111(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0582(10)
_cell_length_b                   16.6298(14)
_cell_length_c                   19.1898(16)
_cell_measurement_temperature    173(2)
_cell_volume                     3334.4(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.331
_cod_database_code               7100892
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
O1 O 0.3993(3) -0.1353(2) 0.57512(19) 0.0341(8) Uani 1 1 d . . .
O2 O 0.4555(3) -0.2497(2) 0.65825(19) 0.0349(8) Uani 1 1 d . . .
O3 O 0.2970(3) -0.4358(2) 0.60350(19) 0.0341(8) Uani 1 1 d . . .
O4 O 0.0942(3) -0.4733(2) 0.67528(19) 0.0346(8) Uani 1 1 d . . .
O5 O -0.0918(3) -0.4235(2) 0.66314(19) 0.0354(8) Uani 1 1 d . . .
O6 O -0.1579(3) -0.3224(2) 0.5699(2) 0.0360(8) Uani 1 1 d . B .
O7 O -0.0065(4) -0.1364(3) 0.6149(3) 0.0713(15) Uani 1 1 d . . .
O8 O 0.2222(4) -0.0800(3) 0.5734(3) 0.0548(11) Uani 1 1 d . . .
N1 N 0.1887(4) -0.2283(3) 0.7269(2) 0.0303(9) Uani 1 1 d . . .
N2 N 0.1342(4) -0.3221(3) 0.5155(2) 0.0287(9) Uani 1 1 d . . .
N3 N 0.1421(4) -0.3279(3) 0.1512(2) 0.0377(11) Uani 1 1 d . . .
C1 C 0.0993(4) -0.2094(3) 0.7525(3) 0.0323(11) Uani 1 1 d . . .
H1A H 0.0424 -0.1970 0.7213 0.039 Uiso 1 1 calc R . .
C2 C 0.0879(5) -0.2077(3) 0.8234(3) 0.0346(11) Uani 1 1 d . . .
C3 C -0.0117(5) -0.1848(4) 0.8512(3) 0.0505(15) Uani 1 1 d . . .
H3A H -0.0069 -0.1874 0.9019 0.076 Uiso 1 1 calc R . .
H3B H -0.0908 -0.2290 0.8156 0.076 Uiso 1 1 calc R . .
H3C H -0.0025 -0.1230 0.8545 0.076 Uiso 1 1 calc R . .
C4 C 0.1710(5) -0.2273(3) 0.8658(3) 0.0349(12) Uani 1 1 d . . .
H4A H 0.1644 -0.2274 0.9144 0.042 Uiso 1 1 calc R . .
C5 C 0.2651(4) -0.2473(3) 0.8404(3) 0.0298(11) Uani 1 1 d . . .
C6 C 0.3564(5) -0.2666(4) 0.8872(3) 0.0397(12) Uani 1 1 d . . .
H6A H 0.4143 -0.2787 0.8592 0.060 Uiso 1 1 calc R . .
H6B H 0.3151 -0.3202 0.8981 0.060 Uiso 1 1 calc R . .
H6C H 0.4002 -0.2135 0.9354 0.060 Uiso 1 1 calc R . .
C7 C 0.2713(4) -0.2462(3) 0.7691(3) 0.0316(11) Uani 1 1 d . . .
H7A H 0.3347 -0.2583 0.7499 0.038 Uiso 1 1 calc R . .
C8 C 0.1980(5) -0.2290(3) 0.6513(3) 0.0344(11) Uani 1 1 d . . .
H8A H 0.2844 -0.2102 0.6513 0.041 Uiso 1 1 calc R . .
H8B H 0.1666 -0.1849 0.6396 0.041 Uiso 1 1 calc R . .
C9 C 0.1249(5) -0.3245(3) 0.5911(3) 0.0346(11) Uani 1 1 d . . .
H9A H 0.1573 -0.3686 0.6018 0.042 Uiso 1 1 calc R . .
H9B H 0.0386 -0.3439 0.5914 0.042 Uiso 1 1 calc R . .
C10 C 0.0631(4) -0.2901(3) 0.4806(3) 0.0318(11) Uani 1 1 d . . .
H10A H 0.0084 -0.2695 0.5044 0.038 Uiso 1 1 calc R . .
C11 C 0.0685(4) -0.2867(3) 0.4105(3) 0.0284(10) Uani 1 1 d . . .
H11A H 0.0173 -0.2642 0.3859 0.034 Uiso 1 1 calc R . .
C12 C 0.1495(4) -0.3164(3) 0.3753(3) 0.0252(10) Uani 1 1 d . . .
C13 C 0.2233(4) -0.3467(3) 0.4142(3) 0.0295(10) Uani 1 1 d . . .
H13A H 0.2808 -0.3658 0.3927 0.035 Uiso 1 1 calc R . .
C14 C 0.2141(4) -0.3493(3) 0.4840(3) 0.0298(10) Uani 1 1 d . . .
H14A H 0.2651 -0.3706 0.5102 0.036 Uiso 1 1 calc R . .
C15 C 0.1509(4) -0.3166(3) 0.2984(3) 0.0264(10) Uani 1 1 d . . .
C16 C 0.0648(5) -0.2967(3) 0.2569(3) 0.0332(11) Uani 1 1 d . . .
H16A H 0.0074 -0.2788 0.2795 0.040 Uiso 1 1 calc R . .
C17 C 0.0617(5) -0.3026(3) 0.1842(3) 0.0399(13) Uani 1 1 d . . .
H17A H 0.0023 -0.2886 0.1567 0.048 Uiso 1 1 calc R . .
C18 C 0.2266(6) -0.3449(4) 0.1894(3) 0.0429(13) Uani 1 1 d . . .
H18A H 0.2837 -0.3614 0.1654 0.051 Uiso 1 1 calc R . .
C19 C 0.2350(5) -0.3395(3) 0.2630(3) 0.0362(12) Uani 1 1 d . . .
H19A H 0.2978 -0.3514 0.2896 0.043 Uiso 1 1 calc R . .
C20 C 0.1306(6) -0.3380(4) 0.0692(3) 0.0481(15) Uani 1 1 d . . .
H20A H 0.1838 -0.3685 0.0492 0.058 Uiso 1 1 calc R . .
H20B H 0.0455 -0.3767 0.0377 0.058 Uiso 1 1 calc R . .
C21 C 0.1660(5) -0.2457(3) 0.0634(3) 0.0387(13) Uani 1 1 d . . .
C22 C 0.0823(5) -0.2080(4) 0.0517(3) 0.0393(13) Uani 1 1 d . . .
H22A H -0.0012 -0.2421 0.0440 0.047 Uiso 1 1 calc R . .
C23 C 0.1178(5) -0.1201(3) 0.0508(3) 0.0370(12) Uani 1 1 d . . .
H23A H 0.0586 -0.0946 0.0436 0.044 Uiso 1 1 calc R . .
C24 C 0.2396(5) -0.0692(3) 0.0604(3) 0.0341(11) Uani 1 1 d . . .
C25 C 0.3219(5) -0.1093(4) 0.0701(3) 0.0380(12) Uani 1 1 d . . .
H25A H 0.4049 -0.0763 0.0755 0.046 Uiso 1 1 calc R . .
C26 C 0.2885(5) -0.1953(3) 0.0722(3) 0.0382(12) Uani 1 1 d . . .
H26A H 0.3480 -0.2205 0.0796 0.046 Uiso 1 1 calc R . .
C27 C 0.2816(5) 0.0278(3) 0.0608(3) 0.0407(13) Uani 1 1 d . . .
C28 C 0.3756(7) 0.0926(4) 0.1380(4) 0.0629(19) Uani 1 1 d . . .
H28A H 0.3380 0.0902 0.1793 0.094 Uiso 1 1 calc R . .
H28B H 0.4040 0.1553 0.1395 0.094 Uiso 1 1 calc R . .
H28C H 0.4447 0.0739 0.1444 0.094 Uiso 1 1 calc R . .
C29 C 0.3395(6) 0.0306(4) -0.0039(4) 0.0513(15) Uani 1 1 d . . .
H29A H 0.4069 0.0099 0.0018 0.077 Uiso 1 1 calc R . .
H29B H 0.3704 0.0935 -0.0018 0.077 Uiso 1 1 calc R . .
H29C H 0.2784 -0.0096 -0.0531 0.077 Uiso 1 1 calc R . .
C30 C 0.1773(6) 0.0606(4) 0.0510(4) 0.0581(17) Uani 1 1 d . . .
H30A H 0.1401 0.0602 0.0927 0.087 Uiso 1 1 calc R . .
H30B H 0.1160 0.0196 0.0020 0.087 Uiso 1 1 calc R . .
H30C H 0.2087 0.1229 0.0519 0.087 Uiso 1 1 calc R . .
C31 C 0.2671(5) -0.0840(3) 0.5128(3) 0.0404(13) Uani 1 1 d . . .
C32 C 0.2239(5) -0.0644(3) 0.4523(4) 0.0469(14) Uani 1 1 d . . .
H32A H 0.1582 -0.0444 0.4518 0.056 Uiso 1 1 calc R B .
C33 C 0.2742(5) -0.0733(3) 0.3913(3) 0.0437(14) Uani 1 1 d . . .
C34 C 0.2246(6) -0.0589(4) 0.3248(4) 0.0569(18) Uani 1 1 d . . .
H34A H 0.1555 -0.0428 0.3218 0.068 Uiso 1 1 calc R B .
C35 C 0.2758(7) -0.0682(4) 0.2663(4) 0.0600(19) Uani 1 1 d . . .
H35A H 0.2417 -0.0592 0.2225 0.072 Uiso 1 1 calc R . .
C36 C 0.3776(7) -0.0908(4) 0.2701(3) 0.0570(18) Uani 1 1 d . . .
H36A H 0.4133 -0.0962 0.2291 0.068 Uiso 1 1 calc R B .
C37 C 0.4266(6) -0.1053(4) 0.3316(3) 0.0464(14) Uani 1 1 d . . .
H37A H 0.4968 -0.1200 0.3334 0.056 Uiso 1 1 calc R . .
C38 C 0.3748(5) -0.0987(3) 0.3933(3) 0.0405(13) Uani 1 1 d . . .
C39 C 0.4190(5) -0.1190(3) 0.4561(3) 0.0340(11) Uani 1 1 d . . .
H39A H 0.4868 -0.1366 0.4579 0.041 Uiso 1 1 calc R . .
C40 C 0.3662(4) -0.1137(3) 0.5135(3) 0.0330(11) Uani 1 1 d . . .
C41 C 0.5068(5) -0.1561(3) 0.5825(3) 0.0357(12) Uani 1 1 d . . .
H41A H 0.5759 -0.1062 0.5807 0.043 Uiso 1 1 calc R B .
H41B H 0.4926 -0.2137 0.5403 0.043 Uiso 1 1 calc R . .
C42 C 0.5345(5) -0.1656(3) 0.6574(3) 0.0380(12) Uani 1 1 d . . .
H42A H 0.6195 -0.1614 0.6709 0.046 Uiso 1 1 calc R . .
H42B H 0.5285 -0.1139 0.6971 0.046 Uiso 1 1 calc R . .
C43 C 0.4945(5) -0.3231(3) 0.6311(3) 0.0338(11) Uani 1 1 d . . .
H43A H 0.5817 -0.3035 0.6573 0.041 Uiso 1 1 calc R . .
H43B H 0.4842 -0.3410 0.5755 0.041 Uiso 1 1 calc R . .
C44 C 0.4201(5) -0.4031(4) 0.6466(3) 0.0374(12) Uani 1 1 d . . .
H44A H 0.4515 -0.4524 0.6323 0.045 Uiso 1 1 calc R . .
H44B H 0.4262 -0.3841 0.7017 0.045 Uiso 1 1 calc R . .
C45 C 0.2242(5) -0.5206(3) 0.6067(3) 0.0405(13) Uani 1 1 d . . .
H45A H 0.2704 -0.5610 0.6015 0.049 Uiso 1 1 calc R . .
H45B H 0.1495 -0.5516 0.5630 0.049 Uiso 1 1 calc R . .
C46 C 0.1888(5) -0.5080(3) 0.6795(3) 0.0383(12) Uani 1 1 d . . .
H46A H 0.1595 -0.5672 0.6859 0.046 Uiso 1 1 calc R . .
H46B H 0.2599 -0.4643 0.7238 0.046 Uiso 1 1 calc R . .
C47 C 0.0458(5) -0.4607(3) 0.7360(3) 0.0338(12) Uani 1 1 d . . .
C48 C 0.0900(5) -0.4724(3) 0.8024(3) 0.0348(12) Uani 1 1 d . . .
H48A H 0.1573 -0.4904 0.8074 0.042 Uiso 1 1 calc R . .
C49 C 0.0363(5) -0.4578(3) 0.8608(3) 0.0411(13) Uani 1 1 d . . .
H49A H 0.0671 -0.4657 0.9059 0.049 Uiso 1 1 calc R . .
C50 C -0.0606(5) -0.4321(3) 0.8545(3) 0.0416(13) Uani 1 1 d . . .
H50A H -0.0964 -0.4216 0.8953 0.050 Uiso 1 1 calc R . .
C51 C -0.1066(5) -0.4214(3) 0.7889(3) 0.0383(12) Uani 1 1 d . . .
H51A H -0.1750 -0.4045 0.7846 0.046 Uiso 1 1 calc R . .
C52 C -0.0545(5) -0.4349(3) 0.7290(3) 0.0338(11) Uani 1 1 d . . .
C53 C -0.2033(5) -0.4057(4) 0.6531(3) 0.0383(12) Uani 1 1 d . . .
H53A H -0.1904 -0.3463 0.6926 0.046 Uiso 1 1 calc R . .
H53B H -0.2700 -0.4544 0.6580 0.046 Uiso 1 1 calc R . .
C54 C -0.2352(5) -0.4038(3) 0.5754(3) 0.0376(12) Uani 1 1 d . . .
H54A H -0.2298 -0.4576 0.5378 0.045 Uiso 1 1 calc R . .
H54B H -0.3206 -0.4088 0.5619 0.045 Uiso 1 1 calc R . .
C55 C -0.2007(5) -0.2494(4) 0.5920(3) 0.0386(12) Uani 1 1 d . . .
H55A H -0.1903 -0.2272 0.6477 0.046 Uiso 1 1 calc R B .
H55B H -0.2884 -0.2721 0.5653 0.046 Uiso 1 1 calc R . .
C56 C -0.1306(5) -0.1734(4) 0.5718(4) 0.0492(15) Uani 1 1 d . B .
H56A H -0.1375 -0.1964 0.5165 0.059 Uiso 1 1 calc R . .
H56B H -0.1642 -0.1250 0.5829 0.059 Uiso 1 1 calc R . .
Cl1 Cl 0.50232(13) 0.37938(10) 0.58677(9) 0.0525(4) Uani 1 1 d . . .
Cl2 Cl 0.12311(13) -0.81271(10) 0.63867(11) 0.0581(5) Uani 1 1 d . . .
Cl3 Cl 0.34758(14) 0.33424(10) 1.18757(10) 0.0563(4) Uani 1 1 d . . .
Na1 Na 0.4451(2) 0.41551(14) 0.81817(13) 0.0451(6) Uani 1 1 d . . .
O1S O 0.6233(5) -0.2029(4) 0.3846(3) 0.0792(15) Uani 1 1 d . . .
O2S O -0.3578(6) 0.0406(4) 0.2470(4) 0.108(2) Uani 1 1 d . . .
O1WA O 0.5407(9) 0.4406(7) 0.9177(5) 0.055(2) Uani 0.50 1 d P A -1
O2WA O 0.2803(9) 0.3697(7) 0.8439(6) 0.055(2) Uani 0.50 1 d P A -1
O3WA O 0.3305(6) 0.3776(4) 0.7013(4) 0.0348(15) Uani 0.50 1 d P A -1
O4WA O 0.4367(8) 0.5456(6) 0.8481(5) 0.043(2) Uani 0.50 1 d P A -1
O5WA O 0.4584(19) 0.2920(9) 0.7727(7) 0.063(6) Uani 0.50 1 d P A -1
O6WA O 0.5835(6) 0.4617(5) 0.7722(4) 0.0371(16) Uani 0.50 1 d P A -1
C57A C 0.0382(14) -0.0641(8) 0.5714(10) 0.060(4) Uani 0.50 1 d P B -1
H57A H 0.0188 -0.0977 0.5157 0.072 Uiso 0.50 1 calc PR B -1
H57B H -0.0016 -0.0195 0.5804 0.072 Uiso 0.50 1 calc PR B -1
C58A C 0.1692(17) -0.0183(10) 0.6062(11) 0.057(4) Uani 0.50 1 d P B -1
H58A H 0.2009 0.0383 0.5962 0.068 Uiso 0.50 1 calc PR B -1
H58B H 0.1888 -0.0017 0.6622 0.068 Uiso 0.50 1 calc PR B -1
Cl4A Cl 0.5934(5) -0.1553(4) 0.1437(3) 0.0556(13) Uani 0.50 1 d P C -1
O3SA O -0.4665(8) -0.3305(6) 0.0045(5) 0.055(2) Uiso 0.50 1 d P D -1
O4SA O -0.2371(8) -0.2901(6) -0.0173(5) 0.058(2) Uiso 0.50 1 d P E -1
O5SA O -0.0384(16) -0.0195(12) 0.1993(10) 0.130(5) Uiso 0.50 1 d P F -1
O6SA O -0.1172(14) -0.1980(11) 0.2015(9) 0.117(5) Uiso 0.50 1 d P G -1
O7SA O -0.2430(6) -0.5062(4) 0.0111(3) 0.0202(13) Uiso 0.50 1 d P H -1
O1WB O 0.4859(13) 0.3879(9) 0.9221(7) 0.094(4) Uani 0.50 1 d P A -2
O2WB O 0.2725(10) 0.3465(8) 0.7979(7) 0.070(3) Uani 0.50 1 d P A -2
O3WB O 0.4569(8) 0.4612(6) 0.7367(5) 0.061(2) Uani 0.50 1 d P A -2
O4WB O 0.4241(12) 0.5331(9) 0.8909(8) 0.087(4) Uani 0.50 1 d P A -2
O5WB O 0.461(2) 0.2852(19) 0.7698(16) 0.134(11) Uani 0.50 1 d P A -2
O6WB O 0.6436(9) 0.5012(7) 0.8641(6) 0.070(3) Uani 0.50 1 d P A -2
C57B C 0.0748(10) -0.0472(8) 0.6354(7) 0.041(2) Uiso 0.50 1 d P B -2
H57C H 0.1443 -0.0304 0.6797 0.049 Uiso 0.50 1 calc PR B -2
H57D H 0.0341 -0.0036 0.6488 0.049 Uiso 0.50 1 calc PR B -2
C58B C 0.1181(15) -0.0464(9) 0.5644(9) 0.038(3) Uani 0.50 1 d P B -2
H58C H 0.0521 -0.0882 0.5167 0.045 Uiso 0.50 1 calc PR B -2
H58D H 0.1473 0.0160 0.5640 0.045 Uiso 0.50 1 calc PR B -2
Cl4B Cl -0.1926(3) -0.4509(2) 0.01788(16) 0.0457(7) Uani 0.50 1 d PD I -2
O3SB O -0.188(4) -0.2676(13) 0.1035(19) 0.294(16) Uiso 0.50 1 d PD J -2
O4SB O -0.1397(16) -0.1050(13) 0.1207(10) 0.139(6) Uiso 0.50 1 d P K -2
O5SB O 0.5885(12) -0.1780(8) 0.1262(7) 0.034(3) Uiso 0.50 1 d P L -2
O6SB O 0.0712(13) 0.0321(9) 0.2332(8) 0.099(4) Uiso 0.50 1 d P M -2
O7SB O -0.3815(14) -0.2999(10) -0.0259(8) 0.112(4) Uiso 0.50 1 d P N -2
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
O1 C40 1.373(6) . ?
O1 C41 1.438(6) . ?
O2 C43 1.424(6) . ?
O2 C42 1.432(6) . ?
O3 C44 1.416(6) . ?
O3 C45 1.437(6) . ?
O4 C47 1.375(6) . ?
O4 C46 1.431(7) . ?
O5 C52 1.360(6) . ?
O5 C53 1.459(6) . ?
O6 C54 1.431(6) . ?
O6 C55 1.436(6) . ?
O7 C57B 1.389(12) . ?
O7 C56 1.419(8) . ?
O7 C57A 1.672(15) . ?
O8 C31 1.352(7) . ?
O8 C58A 1.413(15) . ?
O8 C58B 1.530(15) . ?
N1 C1 1.339(6) . ?
N1 C7 1.344(6) . ?
N1 C8 1.470(6) . ?
N2 C10 1.336(6) . ?
N2 C14 1.337(6) . ?
N2 C9 1.483(6) . ?
N3 C18 1.311(7) . ?
N3 C17 1.345(7) . ?
N3 C20 1.508(6) . ?
C1 C2 1.381(7) . ?
C2 C4 1.370(8) . ?
C2 C3 1.496(8) . ?
C4 C5 1.396(7) . ?
C5 C7 1.387(7) . ?
C5 C6 1.482(7) . ?
C8 C9 1.517(7) . ?
C10 C11 1.375(7) . ?
C11 C12 1.401(7) . ?
C12 C13 1.376(7) . ?
C12 C15 1.478(6) . ?
C13 C14 1.375(7) . ?
C15 C16 1.390(7) . ?
C15 C19 1.392(7) . ?
C16 C17 1.361(7) . ?
C18 C19 1.372(7) . ?
C20 C21 1.504(7) . ?
C21 C22 1.367(8) . ?
C21 C26 1.405(8) . ?
C22 C23 1.396(7) . ?
C23 C24 1.396(7) . ?
C24 C25 1.374(8) . ?
C24 C27 1.531(7) . ?
C25 C26 1.376(7) . ?
C27 C30 1.525(9) . ?
C27 C29 1.526(8) . ?
C27 C28 1.533(8) . ?
C31 C32 1.366(8) . ?
C31 C40 1.428(8) . ?
C32 C33 1.393(9) . ?
C33 C38 1.402(8) . ?
C33 C34 1.440(8) . ?
C34 C35 1.357(10) . ?
C35 C36 1.389(10) . ?
C36 C37 1.355(9) . ?
C37 C38 1.416(8) . ?
C38 C39 1.415(8) . ?
C39 C40 1.352(7) . ?
C41 C42 1.489(7) . ?
C43 C44 1.500(7) . ?
C45 C46 1.500(7) . ?
C47 C48 1.393(7) . ?
C47 C52 1.403(8) . ?
C48 C49 1.378(8) . ?
C49 C50 1.364(8) . ?
C50 C51 1.375(8) . ?
C51 C52 1.390(7) . ?
C53 C54 1.491(7) . ?
C55 C56 1.486(8) . ?
Na1 O1WA 1.909(9) . ?
Na1 O3WB 1.944(9) . ?
Na1 O2WB 1.944(12) . ?
Na1 O5WA 2.037(14) . ?
Na1 O6WA 2.062(7) . ?
Na1 O2WA 2.094(10) . ?
Na1 O4WA 2.100(8) . ?
Na1 O4WB 2.140(12) . ?
Na1 O5WB 2.16(3) . ?
Na1 O1WB 2.196(13) . ?
Na1 O3WA 2.217(7) . ?
Na1 O6WB 2.226(10) . ?
C57A C58A 1.45(2) . ?
C57B C58B 1.540(18) . ?
