# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Stephen J. Loeb'
_publ_contact_author_address     
;
Stephen J. Loeb
Department of Chemistry and Biochemistry
University of Windsor
Windsor, Ontario, Canada
N9B 3P4

;
_publ_contact_author_phone       '+ 519 253-3000 ext 3529'
_publ_contact_author_fax         '+ 519 973-7098 '
_publ_contact_author_email       loeb@uwindsor.ca
_publ_requested_coeditor_name    ?
_publ_contact_letter             
;
This structure is part of a study on the use of unsymmetrical
[2]rotaxanes as a form of molecular switch.
;
_publ_section_title              
;
Conformational isomerism in unsymmetrical [2]rotaxanes
as a form of mechanical ?flip? switch
;

loop_
_publ_author_name
_publ_author_address
S.J.Loeb
;
Department of Chemistry and Biochemistry
University of Windsor
Windsor, Ontario, Canada
N9B 3P4
;
J.Tiburcio
;
Department of Chemistry and Biochemistry
University of Windsor
Windsor, Ontario, Canada
N9B 3P4
;
S.J.Vella
;
Department of Chemistry and Biochemistry
University of Windsor
Windsor, Ontario, Canada
N9B 3P4
;

data_[2]rotaxane_[Na(H2O)6][(2,6-lut-Et-4,4'dipy)(BN24C8)][CL]3.(5H2O)
_database_code_depnum_ccdc_archive 'CCDC 292919'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H96 Cl4 N3 Na O21'
_chemical_formula_weight         1336.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0582(10)
_cell_length_b                   16.6298(14)
_cell_length_c                   19.1898(16)
_cell_angle_alpha                107.950(2)
_cell_angle_beta                 99.351(2)
_cell_angle_gamma                108.111(2)
_cell_volume                     3334.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      28.3

_exptl_crystal_description       orange-yellow
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.882284
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26432
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11704
_reflns_number_gt                7553
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

A major disorder model was included for one of the CL anions (aniso),
the 6 water molecules bound to Na1 (aniso) and 5 associated solvents
water molecules (iso). These were refined to be in 2 parts with 50%
occupancy after a test refinement of occupancies and thermal parameters
suggested the best fit to be a 50:50 model. One CL...O(H2O) distance was
constrained with an anti-bumping DFIX instruction which resulted in a large
thermal for one O atom.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1923P)^2^+4.6184P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11704
_refine_ls_number_parameters     855
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0950
_refine_ls_wR_factor_ref         0.3061
_refine_ls_wR_factor_gt          0.2679
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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_
_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
O1 0.0373(19) 0.0257(17) 0.0355(19) 0.0102(15) 0.0156(15) 0.0061(15)
O2 0.0380(19) 0.0268(17) 0.039(2) 0.0110(15) 0.0187(16) 0.0086(15)
O3 0.0367(19) 0.0265(17) 0.0346(19) 0.0099(15) 0.0136(15) 0.0062(15)
O4 0.040(2) 0.0299(18) 0.0289(18) 0.0108(15) 0.0139(15) 0.0049(15)
O5 0.040(2) 0.0302(18) 0.0300(18) 0.0122(15) 0.0117(15) 0.0045(15)
O6 0.038(2) 0.0321(18) 0.038(2) 0.0125(16) 0.0168(16) 0.0113(16)
O7 0.043(2) 0.027(2) 0.134(4) 0.014(2) 0.036(3) 0.0115(18)
O8 0.069(3) 0.034(2) 0.087(3) 0.033(2) 0.054(3) 0.026(2)
N1 0.034(2) 0.025(2) 0.022(2) 0.0048(16) 0.0075(17) 0.0037(17)
N2 0.033(2) 0.0208(19) 0.026(2) 0.0058(16) 0.0097(17) 0.0039(17)
N3 0.060(3) 0.020(2) 0.025(2) 0.0052(17) 0.015(2) 0.007(2)
C1 0.031(3) 0.026(2) 0.028(3) 0.003(2) 0.006(2) 0.006(2)
C2 0.033(3) 0.031(3) 0.026(3) 0.001(2) 0.007(2) 0.006(2)
C3 0.047(3) 0.058(4) 0.033(3) 0.001(3) 0.014(3) 0.019(3)
C4 0.042(3) 0.022(2) 0.022(2) -0.0014(19) 0.010(2) -0.002(2)
C5 0.032(3) 0.019(2) 0.022(2) 0.0007(18) 0.005(2) -0.0026(19)
C6 0.041(3) 0.032(3) 0.033(3) 0.007(2) 0.006(2) 0.005(2)
C7 0.033(3) 0.024(2) 0.030(3) 0.004(2) 0.011(2) 0.004(2)
C8 0.039(3) 0.032(3) 0.026(3) 0.010(2) 0.011(2) 0.006(2)
C9 0.049(3) 0.028(3) 0.023(2) 0.010(2) 0.013(2) 0.009(2)
C10 0.034(3) 0.029(2) 0.031(3) 0.008(2) 0.014(2) 0.009(2)
C11 0.032(3) 0.024(2) 0.028(2) 0.0075(19) 0.011(2) 0.010(2)
C12 0.026(2) 0.012(2) 0.026(2) 0.0026(17) 0.0050(19) -0.0011(18)
C13 0.033(3) 0.024(2) 0.027(2) 0.0052(19) 0.009(2) 0.008(2)
C14 0.037(3) 0.025(2) 0.025(2) 0.007(2) 0.009(2) 0.011(2)
C15 0.034(3) 0.014(2) 0.027(2) 0.0061(18) 0.013(2) 0.0031(19)
C16 0.041(3) 0.029(3) 0.029(3) 0.011(2) 0.013(2) 0.011(2)
C17 0.055(3) 0.031(3) 0.030(3) 0.013(2) 0.009(2) 0.010(2)
C18 0.062(4) 0.034(3) 0.040(3) 0.016(2) 0.030(3) 0.018(3)
C19 0.046(3) 0.034(3) 0.028(3) 0.011(2) 0.014(2) 0.015(2)
C20 0.082(4) 0.029(3) 0.027(3) 0.012(2) 0.021(3) 0.010(3)
C21 0.057(3) 0.027(3) 0.021(2) 0.006(2) 0.015(2) 0.003(2)
C22 0.047(3) 0.033(3) 0.026(3) 0.009(2) 0.010(2) 0.002(2)
C23 0.045(3) 0.033(3) 0.026(3) 0.008(2) 0.010(2) 0.009(2)
C24 0.044(3) 0.026(2) 0.024(2) 0.007(2) 0.008(2) 0.007(2)
C25 0.042(3) 0.035(3) 0.027(3) 0.010(2) 0.008(2) 0.005(2)
C26 0.059(4) 0.035(3) 0.021(2) 0.009(2) 0.013(2) 0.019(3)
C27 0.042(3) 0.024(3) 0.041(3) 0.010(2) 0.004(2) 0.000(2)
C28 0.070(4) 0.032(3) 0.056(4) 0.011(3) -0.007(3) -0.002(3)
C29 0.051(4) 0.044(3) 0.064(4) 0.033(3) 0.017(3) 0.012(3)
C30 0.057(4) 0.028(3) 0.082(5) 0.018(3) 0.014(3) 0.013(3)
C31 0.042(3) 0.016(2) 0.058(4) 0.014(2) 0.021(3) 0.002(2)
C32 0.044(3) 0.021(3) 0.071(4) 0.021(3) 0.011(3) 0.005(2)
C33 0.046(3) 0.020(2) 0.048(3) 0.011(2) 0.000(3) -0.002(2)
C34 0.054(4) 0.027(3) 0.070(4) 0.023(3) -0.005(3) -0.003(3)
C35 0.076(5) 0.028(3) 0.045(4) 0.014(3) -0.009(3) -0.006(3)
C36 0.087(5) 0.032(3) 0.027(3) 0.006(2) 0.009(3) -0.001(3)
C37 0.066(4) 0.030(3) 0.030(3) 0.005(2) 0.013(3) 0.007(3)
C38 0.046(3) 0.015(2) 0.035(3) -0.001(2) 0.001(2) -0.006(2)
C39 0.033(3) 0.022(2) 0.028(3) 0.002(2) 0.004(2) -0.003(2)
C40 0.034(3) 0.015(2) 0.035(3) 0.005(2) 0.009(2) -0.0032(19)
C41 0.032(3) 0.026(2) 0.037(3) 0.008(2) 0.012(2) -0.001(2)
C42 0.039(3) 0.026(3) 0.036(3) 0.008(2) 0.011(2) 0.002(2)
C43 0.032(3) 0.029(3) 0.039(3) 0.012(2) 0.013(2) 0.010(2)
C44 0.045(3) 0.035(3) 0.034(3) 0.013(2) 0.014(2) 0.016(2)
C45 0.048(3) 0.023(2) 0.041(3) 0.007(2) 0.018(3) 0.005(2)
C46 0.053(3) 0.024(2) 0.033(3) 0.011(2) 0.016(2) 0.006(2)
C47 0.044(3) 0.015(2) 0.028(3) 0.0033(19) 0.011(2) -0.003(2)
C48 0.041(3) 0.023(2) 0.027(3) 0.005(2) 0.005(2) 0.000(2)
C49 0.057(4) 0.024(2) 0.024(3) 0.005(2) 0.009(2) -0.002(2)
C50 0.053(3) 0.030(3) 0.035(3) 0.010(2) 0.020(3) 0.006(2)
C51 0.041(3) 0.031(3) 0.036(3) 0.011(2) 0.016(2) 0.005(2)
C52 0.038(3) 0.020(2) 0.028(3) 0.005(2) 0.006(2) -0.003(2)
C53 0.037(3) 0.033(3) 0.040(3) 0.013(2) 0.018(2) 0.005(2)
C54 0.036(3) 0.031(3) 0.035(3) 0.010(2) 0.011(2) 0.002(2)
C55 0.041(3) 0.038(3) 0.042(3) 0.016(2) 0.019(2) 0.018(2)
C56 0.051(4) 0.046(3) 0.069(4) 0.029(3) 0.032(3) 0.029(3)
Cl1 0.0401(8) 0.0405(8) 0.0644(10) 0.0042(7) 0.0160(7) 0.0146(6)
Cl2 0.0412(8) 0.0383(8) 0.0958(13) 0.0255(8) 0.0181(8) 0.0172(6)
Cl3 0.0515(9) 0.0408(8) 0.0631(10) 0.0130(7) 0.0045(7) 0.0131(7)
Na1 0.0515(13) 0.0373(12) 0.0585(14) 0.0219(10) 0.0299(11) 0.0218(10)
O1S 0.061(3) 0.080(4) 0.087(4) 0.017(3) 0.028(3) 0.026(3)
O2S 0.101(5) 0.062(4) 0.127(5) 0.038(4) 0.017(4) -0.005(3)
O1WA 0.058(6) 0.055(6) 0.045(5) 0.024(4) 0.007(4) 0.011(5)
O2WA 0.048(5) 0.057(6) 0.056(6) 0.016(5) 0.024(5) 0.015(4)
O3WA 0.041(4) 0.030(4) 0.035(4) 0.011(3) 0.010(3) 0.017(3)
O4WA 0.046(5) 0.037(4) 0.035(5) -0.004(4) 0.004(4) 0.022(4)
O5WA 0.129(16) 0.025(6) 0.030(6) 0.004(5) -0.008(7) 0.042(7)
O6WA 0.035(4) 0.030(4) 0.051(4) 0.016(3) 0.019(3) 0.016(3)
C57A 0.050(8) 0.030(6) 0.108(13) 0.035(7) 0.024(9) 0.016(6)
C58A 0.066(11) 0.032(8) 0.074(11) 0.013(8) 0.025(9) 0.023(8)
Cl4A 0.082(3) 0.059(3) 0.044(2) 0.021(2) 0.030(2) 0.042(2)
O1WB 0.094(9) 0.082(9) 0.088(9) 0.042(7) 0.011(7) 0.010(7)
O2WB 0.061(7) 0.077(8) 0.060(7) 0.019(7) 0.022(6) 0.015(6)
O3WB 0.065(6) 0.059(5) 0.060(6) 0.021(5) 0.027(5) 0.023(5)
O4WB 0.107(10) 0.077(8) 0.079(9) 0.015(7) 0.029(8) 0.053(7)
O5WB 0.095(17) 0.14(2) 0.17(2) 0.021(16) 0.027(14) 0.089(16)
O6WB 0.052(5) 0.068(6) 0.084(7) 0.025(5) 0.015(5) 0.020(5)
C58B 0.043(9) 0.019(6) 0.053(9) 0.014(6) 0.022(7) 0.009(6)
Cl4B 0.0340(14) 0.076(2) 0.0376(15) 0.0312(14) 0.0094(11) 0.0258(15)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 O1 C41 116.5(4) . . ?
C43 O2 C42 112.9(4) . . ?
C44 O3 C45 112.1(4) . . ?
C47 O4 C46 116.5(4) . . ?
C52 O5 C53 115.7(4) . . ?
C54 O6 C55 112.1(4) . . ?
C57B O7 C56 125.6(7) . . ?
C57B O7 C57A 42.8(7) . . ?
C56 O7 C57A 94.2(7) . . ?
C31 O8 C58A 126.2(8) . . ?
C31 O8 C58B 108.6(6) . . ?
C58A O8 C58B 32.0(7) . . ?
C1 N1 C7 121.4(4) . . ?
C1 N1 C8 119.6(4) . . ?
C7 N1 C8 119.0(4) . . ?
C10 N2 C14 120.8(4) . . ?
C10 N2 C9 118.4(4) . . ?
C14 N2 C9 120.8(4) . . ?
C18 N3 C17 120.3(4) . . ?
C18 N3 C20 121.4(5) . . ?
C17 N3 C20 118.3(5) . . ?
N1 C1 C2 121.3(5) . . ?
C4 C2 C1 117.1(5) . . ?
C4 C2 C3 122.6(5) . . ?
C1 C2 C3 120.3(5) . . ?
C2 C4 C5 122.7(5) . . ?
C7 C5 C4 116.5(5) . . ?
C7 C5 C6 121.0(5) . . ?
C4 C5 C6 122.4(4) . . ?
N1 C7 C5 120.9(5) . . ?
N1 C8 C9 109.6(4) . . ?
N2 C9 C8 108.1(4) . . ?
N2 C10 C11 120.5(4) . . ?
C10 C11 C12 120.1(5) . . ?
C13 C12 C11 117.5(4) . . ?
C13 C12 C15 122.7(4) . . ?
C11 C12 C15 119.8(4) . . ?
C14 C13 C12 120.3(5) . . ?
N2 C14 C13 120.8(5) . . ?
C16 C15 C19 116.8(4) . . ?
C16 C15 C12 121.0(4) . . ?
C19 C15 C12 122.2(4) . . ?
C17 C16 C15 120.8(5) . . ?
N3 C17 C16 120.5(5) . . ?
N3 C18 C19 121.9(5) . . ?
C18 C19 C15 119.6(5) . . ?
C21 C20 N3 110.4(4) . . ?
C22 C21 C26 118.6(5) . . ?
C22 C21 C20 121.7(5) . . ?
C26 C21 C20 119.7(5) . . ?
C21 C22 C23 120.9(5) . . ?
C24 C23 C22 120.7(5) . . ?
C25 C24 C23 117.6(5) . . ?
C25 C24 C27 120.6(5) . . ?
C23 C24 C27 121.8(5) . . ?
C24 C25 C26 122.4(5) . . ?
C25 C26 C21 119.8(5) . . ?
C30 C27 C29 108.5(5) . . ?
C30 C27 C24 112.6(5) . . ?
C29 C27 C24 109.5(5) . . ?
C30 C27 C28 108.4(5) . . ?
C29 C27 C28 109.8(5) . . ?
C24 C27 C28 108.0(5) . . ?
O8 C31 C32 125.7(5) . . ?
O8 C31 C40 115.1(5) . . ?
C32 C31 C40 119.2(5) . . ?
C31 C32 C33 121.3(6) . . ?
C32 C33 C38 119.6(5) . . ?
C32 C33 C34 122.1(6) . . ?
C38 C33 C34 118.3(6) . . ?
C35 C34 C33 120.6(7) . . ?
C34 C35 C36 120.4(6) . . ?
C37 C36 C35 120.7(6) . . ?
C36 C37 C38 121.0(6) . . ?
C33 C38 C39 118.7(5) . . ?
C33 C38 C37 118.9(5) . . ?
C39 C38 C37 122.5(6) . . ?
C40 C39 C38 121.1(5) . . ?
C39 C40 O1 125.4(5) . . ?
C39 C40 C31 120.0(5) . . ?
O1 C40 C31 114.6(4) . . ?
O1 C41 C42 107.4(4) . . ?
O2 C42 C41 114.0(4) . . ?
O2 C43 C44 109.2(4) . . ?
O3 C44 C43 109.4(4) . . ?
O3 C45 C46 113.0(4) . . ?
O4 C46 C45 107.8(4) . . ?
O4 C47 C48 124.0(5) . . ?
O4 C47 C52 116.7(4) . . ?
C48 C47 C52 119.3(5) . . ?
C49 C48 C47 120.2(5) . . ?
C50 C49 C48 120.7(5) . . ?
C49 C50 C51 120.0(5) . . ?
C50 C51 C52 121.0(5) . . ?
O5 C52 C51 125.0(5) . . ?
O5 C52 C47 116.2(4) . . ?
C51 C52 C47 118.8(5) . . ?
O5 C53 C54 107.8(4) . . ?
O6 C54 C53 113.1(4) . . ?
O6 C55 C56 109.4(4) . . ?
O7 C56 C55 109.5(5) . . ?
O1WA Na1 O3WB 138.8(4) . . ?
O1WA Na1 O2WB 113.8(5) . . ?
O3WB Na1 O2WB 105.3(5) . . ?
O1WA Na1 O5WA 92.8(5) . . ?
O3WB Na1 O5WA 102.3(5) . . ?
O2WB Na1 O5WA 86.4(7) . . ?
O1WA Na1 O6WA 99.1(4) . . ?
O3WB Na1 O6WA 45.8(3) . . ?
O2WB Na1 O6WA 146.2(4) . . ?
O5WA Na1 O6WA 84.6(6) . . ?
O1WA Na1 O2WA 93.2(4) . . ?
O3WB Na1 O2WA 121.5(4) . . ?
O2WB Na1 O2WA 23.1(3) . . ?
O5WA Na1 O2WA 98.1(7) . . ?
O6WA Na1 O2WA 167.2(4) . . ?
O1WA Na1 O4WA 94.3(4) . . ?
O3WB Na1 O4WA 68.0(4) . . ?
O2WB Na1 O4WA 96.7(5) . . ?
O5WA Na1 O4WA 170.3(5) . . ?
O6WA Na1 O4WA 87.8(3) . . ?
O2WA Na1 O4WA 88.0(4) . . ?
O1WA Na1 O4WB 75.7(5) . . ?
O3WB Na1 O4WB 93.3(5) . . ?
O2WB Na1 O4WB 88.6(5) . . ?
O5WA Na1 O4WB 164.3(6) . . ?
O6WA Na1 O4WB 107.4(5) . . ?
O2WA Na1 O4WB 72.4(5) . . ?
O4WA Na1 O4WB 25.4(3) . . ?
O1WA Na1 O5WB 92.7(8) . . ?
O3WB Na1 O5WB 102.0(8) . . ?
O2WB Na1 O5WB 87.0(8) . . ?
O5WA Na1 O5WB 0.6(13) . . ?
O6WA Na1 O5WB 84.0(8) . . ?
O2WA Na1 O5WB 98.8(8) . . ?
O4WA Na1 O5WB 169.9(9) . . ?
O4WB Na1 O5WB 164.7(9) . . ?
O1WA Na1 O1WB 25.8(4) . . ?
O3WB Na1 O1WB 164.1(5) . . ?
O2WB Na1 O1WB 90.5(5) . . ?
O5WA Na1 O1WB 80.0(5) . . ?
O6WA Na1 O1WB 119.6(4) . . ?
O2WA Na1 O1WB 73.2(5) . . ?
O4WA Na1 O1WB 109.1(5) . . ?
O4WB Na1 O1WB 85.2(5) . . ?
O5WB Na1 O1WB 80.2(9) . . ?
O1WA Na1 O3WA 176.6(4) . . ?
O3WB Na1 O3WA 43.9(3) . . ?
O2WB Na1 O3WA 64.5(4) . . ?
O5WA Na1 O3WA 84.2(4) . . ?
O6WA Na1 O3WA 82.3(3) . . ?
O2WA Na1 O3WA 85.5(4) . . ?
O4WA Na1 O3WA 88.8(3) . . ?
O4WB Na1 O3WA 106.9(4) . . ?
O5WB Na1 O3WA 84.3(7) . . ?
O1WB Na1 O3WA 151.2(4) . . ?
O1WA Na1 O6WB 56.4(4) . . ?
O3WB Na1 O6WB 83.6(4) . . ?
O2WB Na1 O6WB 169.4(5) . . ?
O5WA Na1 O6WB 97.6(6) . . ?
O6WA Na1 O6WB 44.3(3) . . ?
O2WA Na1 O6WB 146.3(4) . . ?
O4WA Na1 O6WB 81.0(4) . . ?
O4WB Na1 O6WB 85.0(5) . . ?
O5WB Na1 O6WB 97.0(8) . . ?
O1WB Na1 O6WB 80.5(5) . . ?
O3WA Na1 O6WB 125.6(3) . . ?
C58A C57A O7 104.2(11) . . ?
O8 C58A C57A 107.3(13) . . ?
O7 C57B C58B 105.0(10) . . ?
O8 C58B C57B 102.9(10) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.825
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.125