# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
G.M.Lombardo
G.Portalone
U.Chiacchio
A.Rescifina
F.Punzo
_publ_contact_author_name        'Francesco Punzo'
_publ_contact_author_email       fpunzo@unict.it

data_kcaff3
_database_code_depnum_ccdc_archive 'CCDC 877863'
#TrackingRef '- kcaff3_new.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H15 K O8, H2 O'
_chemical_formula_sum            'C18 H17 K O9'
_chemical_formula_weight         416.42

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.7482(7)
_cell_length_b                   10.2754(9)
_cell_length_c                   10.5529(9)
_cell_angle_alpha                114.473(8)
_cell_angle_beta                 108.182(7)
_cell_angle_gamma                95.313(7)
_cell_volume                     883.45(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3521
_cell_measurement_theta_min      3.0259
_cell_measurement_theta_max      28.8089
_exptl_absorpt_correction_T_min  0.86268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_description       tablets
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432
_exptl_absorpt_coefficient_mu    0.353
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0696
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6402
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3084
_reflns_number_gt                2348
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED '
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'WinGX (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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^ > 2\s(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.
;

_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^)+(0.0657P)^2^+0.2078P] 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         3084
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_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
K1 K 0.20164(7) -0.16093(7) 0.17274(8) 0.0405(2) Uani 1 1 d . . .
O1 O 0.5352(2) -1.0548(2) -0.3280(2) 0.0470(6) Uani 1 1 d . . .
O2 O 0.3569(2) -1.1957(2) -0.5550(2) 0.0417(6) Uani 1 1 d . . .
H21 H 0.419(5) -1.249(5) -0.571(5) 0.088(15) Uiso 1 1 d . . .
O3 O 0.3124(2) -0.3961(2) 0.0920(2) 0.0397(6) Uani 1 1 d . . .
H31 H 0.380(4) -0.408(4) 0.153(4) 0.054(11) Uiso 1 1 d . . .
O4 O 0.0458(2) -0.4182(2) -0.0887(2) 0.0332(5) Uani 1 1 d . . .
H4 H -0.038(4) -0.430(4) -0.151(4) 0.050(11) Uiso 1 1 d . . .
C1 C 0.4120(3) -1.0789(3) -0.4192(3) 0.0278(7) Uani 1 1 d . . .
C2 C 0.3067(3) -0.9855(3) -0.3979(3) 0.0320(7) Uani 1 1 d . . .
H2 H 0.2153 -1.0113 -0.4766 0.038 Uiso 1 1 calc R . .
C3 C 0.3404(3) -0.8662(3) -0.2691(3) 0.0315(7) Uani 1 1 d . . .
H3 H 0.4313 -0.8485 -0.1933 0.038 Uiso 1 1 calc R . .
C4 C 0.2536(3) -0.7567(3) -0.2286(3) 0.0279(6) Uani 1 1 d . . .
C5 C 0.3202(3) -0.6324(3) -0.0871(3) 0.0289(6) Uani 1 1 d . . .
H5 H 0.4143 -0.6237 -0.0216 0.035 Uiso 1 1 calc R . .
C6 C 0.2484(3) -0.5221(3) -0.0428(3) 0.0251(6) Uani 1 1 d . . .
C7 C 0.1067(3) -0.5340(3) -0.1399(3) 0.0247(6) Uani 1 1 d . . .
C8 C 0.0390(3) -0.6577(3) -0.2785(3) 0.0296(7) Uani 1 1 d . . .
H8 H -0.0561 -0.6674 -0.3429 0.035 Uiso 1 1 calc R . .
C9 C 0.1125(3) -0.7688(3) -0.3231(3) 0.0315(7) Uani 1 1 d . . .
H9 H 0.0659 -0.8518 -0.4172 0.038 Uiso 1 1 calc R . .
O1A O -0.2891(2) 0.6497(2) 0.5103(2) 0.0357(5) Uani 1 1 d . . .
O2A O -0.5146(2) 0.5923(2) 0.3354(2) 0.0326(5) Uani 1 1 d . . .
O3A O 0.1114(2) 0.0788(2) 0.2986(2) 0.0384(6) Uani 1 1 d . . .
H3A1 H 0.171(4) 0.159(4) 0.366(4) 0.054(11) Uiso 1 1 d . . .
O4A O -0.0734(2) -0.1348(2) 0.0351(2) 0.0302(5) Uani 1 1 d . . .
H4A H -0.132(3) -0.190(3) -0.042(3) 0.031(9) Uiso 1 1 d . . .
C1A C -0.3922(3) 0.5628(3) 0.3873(3) 0.0232(6) Uani 1 1 d . . .
C2A C -0.3749(3) 0.4159(3) 0.2944(3) 0.0327(7) Uani 1 1 d . . .
H2A H -0.4563 0.3488 0.2079 0.039 Uiso 1 1 calc R . .
C3A C -0.2497(3) 0.3761(3) 0.3286(3) 0.0285(6) Uani 1 1 d . . .
H3A H -0.1732 0.4450 0.4188 0.034 Uiso 1 1 calc R . .
C4A C -0.2129(3) 0.2386(3) 0.2451(3) 0.0268(6) Uani 1 1 d . . .
C5A C -0.0718(3) 0.2222(3) 0.3095(3) 0.0277(6) Uani 1 1 d . . .
H5A H -0.0063 0.2974 0.4033 0.033 Uiso 1 1 calc R . .
C6A C -0.0258(3) 0.0983(3) 0.2391(3) 0.0254(6) Uani 1 1 d . . .
C7A C -0.1252(3) -0.0154(3) 0.0983(3) 0.0238(6) Uani 1 1 d . . .
C8A C -0.2645(3) 0.0000(3) 0.0323(3) 0.0283(6) Uani 1 1 d . . .
H8A H -0.3298 -0.0744 -0.0620 0.034 Uiso 1 1 calc R . .
C9A C -0.3084(3) 0.1255(3) 0.1051(3) 0.0305(7) Uani 1 1 d . . .
H9A H -0.4032 0.1339 0.0594 0.037 Uiso 1 1 calc R . .
O5 O -0.2198(3) -0.3844(3) -0.2370(3) 0.0376(6) Uani 1 1 d . . .
H51 H -0.288(4) -0.438(4) -0.254(4) 0.061(14) Uiso 1 1 d . . .
H52 H -0.235(4) -0.377(4) -0.321(5) 0.069(14) Uiso 1 1 d . . .

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
K1 0.0359(4) 0.0254(3) 0.0413(4) 0.0037(3) 0.0057(3) 0.0172(3)
O1 0.0336(12) 0.0378(12) 0.0422(13) 0.0028(10) 0.0014(10) 0.0148(9)
O2 0.0379(12) 0.0333(12) 0.0326(12) 0.0008(9) 0.0051(10) 0.0178(10)
O3 0.0419(12) 0.0288(11) 0.0255(12) 0.0005(9) -0.0017(10) 0.0204(9)
O4 0.0309(11) 0.0286(11) 0.0305(11) 0.0075(9) 0.0059(10) 0.0178(9)
C1 0.0293(15) 0.0213(14) 0.0258(15) 0.0059(12) 0.0089(13) 0.0073(11)
C2 0.0308(15) 0.0302(15) 0.0294(16) 0.0096(13) 0.0099(13) 0.0117(12)
C3 0.0310(15) 0.0284(15) 0.0318(16) 0.0111(13) 0.0116(13) 0.0105(12)
C4 0.0320(15) 0.0228(14) 0.0305(16) 0.0103(12) 0.0158(13) 0.0103(11)
C5 0.0278(14) 0.0292(15) 0.0294(15) 0.0133(12) 0.0098(12) 0.0132(12)
C6 0.0302(14) 0.0223(13) 0.0215(14) 0.0076(11) 0.0110(12) 0.0101(11)
C7 0.0290(14) 0.0227(13) 0.0271(15) 0.0121(12) 0.0148(12) 0.0115(11)
C8 0.0268(14) 0.0311(15) 0.0269(15) 0.0109(13) 0.0086(12) 0.0092(12)
C9 0.0347(16) 0.0215(14) 0.0261(15) 0.0015(12) 0.0105(13) 0.0056(12)
O1A 0.0324(11) 0.0245(10) 0.0310(12) 0.0047(9) 0.0001(9) 0.0068(9)
O2A 0.0276(10) 0.0296(11) 0.0310(11) 0.0092(9) 0.0046(9) 0.0146(8)
O3A 0.0263(11) 0.0213(10) 0.0395(13) -0.0003(9) -0.0026(10) 0.0095(9)
O4A 0.0284(11) 0.0188(10) 0.0270(12) -0.0013(9) 0.0061(10) 0.0098(8)
C1A 0.0225(13) 0.0215(13) 0.0266(15) 0.0115(12) 0.0096(12) 0.0092(11)
C2A 0.0288(15) 0.0248(14) 0.0325(17) 0.0065(13) 0.0057(13) 0.0096(12)
C3A 0.0269(14) 0.0230(14) 0.0320(16) 0.0101(12) 0.0102(12) 0.0082(11)
C4A 0.0286(14) 0.0192(13) 0.0335(16) 0.0109(12) 0.0139(13) 0.0107(11)
C5A 0.0296(15) 0.0201(13) 0.0280(15) 0.0066(12) 0.0103(12) 0.0086(11)
C6A 0.0227(13) 0.0199(13) 0.0274(15) 0.0081(12) 0.0057(12) 0.0079(10)
C7A 0.0251(14) 0.0200(13) 0.0273(15) 0.0102(11) 0.0117(12) 0.0094(11)
C8A 0.0279(14) 0.0221(14) 0.0255(15) 0.0058(12) 0.0068(12) 0.0036(11)
C9A 0.0240(14) 0.0308(15) 0.0355(17) 0.0153(13) 0.0085(13) 0.0138(12)
O5 0.0315(12) 0.0363(12) 0.0312(13) 0.0125(10) 0.0018(10) 0.0015(10)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
K1 O3A 2.650(2) . ?
K1 O3 2.661(2) . ?
K1 O4A 2.720(2) . ?
K1 O1 2.737(2) 2_645 ?
K1 O4 2.740(2) . ?
K1 O2 2.985(2) 1_566 ?
K1 C8A 3.376(3) 2 ?
O1 C1 1.207(3) . ?
O1 K1 2.737(2) 2_645 ?
O2 C1 1.326(3) . ?
O2 K1 2.985(2) 1_544 ?
O2 H21 0.86(5) . ?
O3 C6 1.364(3) . ?
O3 H31 0.82(4) . ?
O4 C7 1.363(3) . ?
O4 H4 0.83(4) . ?
C1 C2 1.474(4) . ?
C2 C3 1.313(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.473(4) . ?
C3 H3 0.9300 . ?
C4 C9 1.383(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(4) . ?
C7 C8 1.376(4) . ?
C8 C9 1.398(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
O1A C1A 1.246(3) . ?
O2A C1A 1.269(3) . ?
O3A C6A 1.362(3) . ?
O3A H3A1 0.83(4) . ?
O4A C7A 1.361(3) . ?
O4A H4A 0.76(3) . ?
C1A C2A 1.480(4) . ?
C2A C3A 1.314(4) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.470(4) . ?
C3A H3A 0.9300 . ?
C4A C9A 1.385(4) . ?
C4A C5A 1.391(4) . ?
C5A C6A 1.380(4) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.402(3) . ?
C7A C8A 1.377(4) . ?
C8A C9A 1.387(4) . ?
C8A K1 3.376(3) 2 ?
C8A H8A 0.9300 . ?
C9A H9A 0.9300 . ?
O5 H51 0.74(4) . ?
O5 H52 0.88(4) . ?

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
O3A K1 O3 170.60(8) . . ?
O3A K1 O4A 58.47(6) . . ?
O3 K1 O4A 128.59(6) . . ?
O3A K1 O1 78.31(6) . 2_645 ?
O3 K1 O1 98.51(7) . 2_645 ?
O4A K1 O1 127.12(7) . 2_645 ?
O3A K1 O4 128.97(7) . . ?
O3 K1 O4 58.09(6) . . ?
O4A K1 O4 70.62(6) . . ?
O1 K1 O4 143.46(7) 2_645 . ?
O3A K1 O2 99.76(7) . 1_566 ?
O3 K1 O2 70.84(7) . 1_566 ?
O4A K1 O2 136.58(7) . 1_566 ?
O1 K1 O2 75.08(7) 2_645 1_566 ?
O4 K1 O2 115.79(6) . 1_566 ?
O3A K1 C8A 82.91(7) . 2 ?
O3 K1 C8A 104.23(7) . 2 ?
O4A K1 C8A 77.16(7) . 2 ?
O1 K1 C8A 68.04(7) 2_645 2 ?
O4 K1 C8A 89.56(7) . 2 ?
O2 K1 C8A 141.70(7) 1_566 2 ?
C1 O1 K1 138.3(2) . 2_645 ?
C1 O2 K1 119.94(18) . 1_544 ?
C1 O2 H21 113(3) . . ?
K1 O2 H21 110(3) 1_544 . ?
C6 O3 K1 125.19(17) . . ?
C6 O3 H31 111(3) . . ?
K1 O3 H31 123(3) . . ?
C7 O4 K1 122.65(16) . . ?
C7 O4 H4 112(2) . . ?
K1 O4 H4 125(2) . . ?
O1 C1 O2 122.2(3) . . ?
O1 C1 C2 125.9(2) . . ?
O2 C1 C2 111.9(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 128.6(3) . . ?
C2 C3 H3 115.7 . . ?
C4 C3 H3 115.7 . . ?
C9 C4 C5 118.6(2) . . ?
C9 C4 C3 124.0(2) . . ?
C5 C4 C3 117.3(2) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
O3 C6 C5 122.7(2) . . ?
O3 C6 C7 117.1(2) . . ?
C5 C6 C7 120.2(2) . . ?
O4 C7 C8 124.5(2) . . ?
O4 C7 C6 116.2(2) . . ?
C8 C7 C6 119.3(2) . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 120.7(2) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C6A O3A K1 125.01(16) . . ?
C6A O3A H3A1 111(2) . . ?
K1 O3A H3A1 122(2) . . ?
C7A O4A K1 123.15(16) . . ?
C7A O4A H4A 110(2) . . ?
K1 O4A H4A 127(2) . . ?
O1A C1A O2A 123.5(2) . . ?
O1A C1A C2A 119.6(2) . . ?
O2A C1A C2A 116.9(2) . . ?
C3A C2A C1A 123.1(3) . . ?
C3A C2A H2A 118.5 . . ?
C1A C2A H2A 118.5 . . ?
C2A C3A C4A 129.5(3) . . ?
C2A C3A H3A 115.2 . . ?
C4A C3A H3A 115.2 . . ?
C9A C4A C5A 117.9(2) . . ?
C9A C4A C3A 124.3(2) . . ?
C5A C4A C3A 117.9(2) . . ?
C6A C5A C4A 122.3(2) . . ?
C6A C5A H5A 118.9 . . ?
C4A C5A H5A 118.9 . . ?
O3A C6A C5A 123.9(2) . . ?
O3A C6A C7A 117.4(2) . . ?
C5A C6A C7A 118.8(2) . . ?
O4A C7A C8A 124.5(2) . . ?
O4A C7A C6A 115.9(2) . . ?
C8A C7A C6A 119.6(2) . . ?
C7A C8A C9A 120.7(2) . . ?
C7A C8A K1 102.07(17) . 2 ?
C9A C8A K1 85.17(18) . 2 ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
K1 C8A H8A 82.7 2 . ?
C4A C9A C8A 120.8(2) . . ?
C4A C9A H9A 119.6 . . ?
C8A C9A H9A 119.6 . . ?
H51 O5 H52 105(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4A K1 O3 C6 11.4(3) . . . . ?
O1 K1 O3 C6 -142.8(2) 2_645 . . . ?
O4 K1 O3 C6 6.9(2) . . . . ?
O2 K1 O3 C6 146.3(2) 1_566 . . . ?
C8A K1 O3 C6 -73.4(2) 2 . . . ?
O3A K1 O4 C7 -179.55(19) . . . . ?
O3 K1 O4 C7 -7.18(19) . . . . ?
O4A K1 O4 C7 176.5(2) . . . . ?
O1 K1 O4 C7 49.6(3) 2_645 . . . ?
O2 K1 O4 C7 -50.3(2) 1_566 . . . ?
C8A K1 O4 C7 99.9(2) 2 . . . ?
K1 O1 C1 O2 119.2(3) 2_645 . . . ?
K1 O1 C1 C2 -59.7(5) 2_645 . . . ?
K1 O2 C1 O1 -134.7(3) 1_544 . . . ?
K1 O2 C1 C2 44.3(3) 1_544 . . . ?
O1 C1 C2 C3 -2.5(5) . . . . ?
O2 C1 C2 C3 178.5(3) . . . . ?
C1 C2 C3 C4 177.3(3) . . . . ?
C2 C3 C4 C9 3.9(5) . . . . ?
C2 C3 C4 C5 -174.8(3) . . . . ?
C9 C4 C5 C6 -1.2(4) . . . . ?
C3 C4 C5 C6 177.6(3) . . . . ?
K1 O3 C6 C5 171.0(2) . . . . ?
K1 O3 C6 C7 -6.5(4) . . . . ?
C4 C5 C6 O3 -177.2(3) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
K1 O4 C7 C8 -172.0(2) . . . . ?
K1 O4 C7 C6 7.3(3) . . . . ?
O3 C6 C7 O4 -0.7(4) . . . . ?
C5 C6 C7 O4 -178.3(3) . . . . ?
O3 C6 C7 C8 178.6(3) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
O4 C7 C8 C9 178.0(3) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C5 C4 C9 C8 0.9(4) . . . . ?
C3 C4 C9 C8 -177.8(3) . . . . ?
C7 C8 C9 C4 0.3(4) . . . . ?
O4A K1 O3A C6A 2.0(2) . . . . ?
O1 K1 O3A C6A 150.3(2) 2_645 . . . ?
O4 K1 O3A C6A -2.4(3) . . . . ?
O2 K1 O3A C6A -137.3(2) 1_566 . . . ?
C8A K1 O3A C6A 81.3(2) 2 . . . ?
O3A K1 O4A C7A -2.01(19) . . . . ?
O3 K1 O4A C7A 170.40(18) . . . . ?
O1 K1 O4A C7A -42.3(2) 2_645 . . . ?
O4 K1 O4A C7A 174.4(2) . . . . ?
O2 K1 O4A C7A 67.0(2) 1_566 . . . ?
C8A K1 O4A C7A -91.5(2) 2 . . . ?
O1A C1A C2A C3A -6.1(5) . . . . ?
O2A C1A C2A C3A 174.2(3) . . . . ?
C1A C2A C3A C4A -176.8(3) . . . . ?
C2A C3A C4A C9A 3.4(5) . . . . ?
C2A C3A C4A C5A -178.0(3) . . . . ?
C9A C4A C5A C6A -0.3(4) . . . . ?
C3A C4A C5A C6A -179.0(3) . . . . ?
K1 O3A C6A C5A 177.7(2) . . . . ?
K1 O3A C6A C7A -2.0(4) . . . . ?
C4A C5A C6A O3A 179.8(3) . . . . ?
C4A C5A C6A C7A -0.5(4) . . . . ?
K1 O4A C7A C8A -179.1(2) . . . . ?
K1 O4A C7A C6A 1.9(3) . . . . ?
O3A C6A C7A O4A 0.0(4) . . . . ?
C5A C6A C7A O4A -179.7(3) . . . . ?
O3A C6A C7A C8A -179.0(3) . . . . ?
C5A C6A C7A C8A 1.3(4) . . . . ?
O4A C7A C8A C9A 179.8(3) . . . . ?
C6A C7A C8A C9A -1.3(4) . . . . ?
O4A C7A C8A K1 -88.7(3) . . . 2 ?
C6A C7A C8A K1 90.2(3) . . . 2 ?
C5A C4A C9A C8A 0.3(4) . . . . ?
C3A C4A C9A C8A 178.9(3) . . . . ?
C7A C8A C9A C4A 0.5(4) . . . . ?
K1 C8A C9A C4A -100.7(3) 2 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H21 O2A 0.86(5) 1.82(5) 2.641(3) 158(4) 1_634
O3 H31 O2A 0.82(4) 1.88(4) 2.655(3) 157(4) 1_645
O4 H4 O5 0.83(4) 1.93(4) 2.713(3) 158(3) .
O3A H3A1 O1A 0.83(4) 1.85(4) 2.667(3) 169(4) 2_566
O4A H4A O5 0.76(3) 2.03(3) 2.742(3) 155(3) .
O5 H51 O2A 0.74(4) 2.06(4) 2.795(3) 171(4) 2_455
O5 H52 O1A 0.88(4) 1.84(5) 2.718(3) 172(4) 1_544

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.057

#end of CIF