# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1036083'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Potassium lithium phthalate'
_chemical_name_common            ?
_chemical_melting_point          '262 degree centi.'
_chemical_formula_moiety         'C16 H16 K Li O11'

_chemical_formula_sum            'C16 H16 K Li O11'
_chemical_formula_weight         430.33

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.4866(3)
_cell_length_b                   6.7690(2)
_cell_length_c                   15.3967(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.730(3)
_cell_angle_gamma                90.00
_cell_volume                     951.67(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6765
_cell_measurement_theta_min      5.74
_cell_measurement_theta_max      32.63

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             444
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8863
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8986
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3288
_reflns_number_gt                3195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0362P)²+0.1758P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.032(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         3288
_refine_ls_number_parameters     297
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.042
_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
C1 C 0.21448(18) 0.1108(3) 0.25207(11) 0.0290(4) Uani 1 1 d . . .
C2 C 0.36317(18) 0.1391(2) 0.31479(11) 0.0270(4) Uani 1 1 d . . .
C3 C 0.3990(2) 0.0441(3) 0.39832(12) 0.0346(4) Uani 1 1 d . . .
H3 H 0.3289 -0.0320 0.4149 0.034(5) Uiso 1 1 calc R . .
C4 C 0.5370(2) 0.0621(3) 0.45642(13) 0.0415(5) Uani 1 1 d . . .
H4 H 0.5591 0.0020 0.5128 0.054(7) Uiso 1 1 calc R . .
C5 C 0.6423(2) 0.1692(3) 0.43076(14) 0.0415(5) Uani 1 1 d . . .
H5 H 0.7355 0.1815 0.4700 0.060(7) Uiso 1 1 calc R . .
C6 C 0.61035(18) 0.2586(3) 0.34706(12) 0.0365(4) Uani 1 1 d . . .
H6 H 0.6835 0.3258 0.3294 0.027(5) Uiso 1 1 calc R . .
C7 C 0.46944(17) 0.2489(3) 0.28878(11) 0.0268(3) Uani 1 1 d . . .
C8 C 0.43970(18) 0.3765(3) 0.20536(11) 0.0280(4) Uani 1 1 d . . .
C9 C 0.07408(18) -0.3996(3) 0.26645(11) 0.0276(4) Uani 1 1 d . . .
C10 C -0.03137(18) -0.3720(3) 0.32126(11) 0.0259(3) Uani 1 1 d . . .
C11 C -0.0002(2) -0.4488(3) 0.40871(12) 0.0335(4) Uani 1 1 d . . .
H11 H 0.0861 -0.5192 0.4318 0.042(6) Uiso 1 1 calc R . .
C12 C -0.0955(2) -0.4215(3) 0.46096(12) 0.0406(5) Uani 1 1 d . . .
H12 H -0.0736 -0.4719 0.5193 0.051(6) Uiso 1 1 calc R . .
C13 C -0.2233(2) -0.3193(3) 0.42610(14) 0.0420(5) Uani 1 1 d . . .
H13 H -0.2867 -0.2977 0.4618 0.050(6) Uiso 1 1 calc R . .
C14 C -0.2592(2) -0.2481(3) 0.33885(12) 0.0346(4) Uani 1 1 d . . .
H14 H -0.3482 -0.1840 0.3156 0.057(7) Uiso 1 1 calc R . .
C15 C -0.16325(17) -0.2716(2) 0.28558(11) 0.0246(3) Uani 1 1 d . . .
C16 C -0.20313(17) -0.1742(2) 0.19378(11) 0.0253(3) Uani 1 1 d . . .
O1 O 0.19131(15) 0.1173(2) 0.17073(8) 0.0441(4) Uani 1 1 d . . .
O2 O 0.11299(14) 0.0753(2) 0.29343(9) 0.0426(4) Uani 1 1 d . . .
H2 H 0.0337 0.0614 0.2560 0.064 Uiso 1 1 calc R . .
O3 O 0.50417(15) 0.3392(2) 0.14723(9) 0.0407(3) Uani 1 1 d . . .
O4 O 0.35818(14) 0.5242(2) 0.20279(9) 0.0404(3) Uani 1 1 d . . .
O5 O 0.46448(19) 0.0001(3) 0.04237(12) 0.0581(5) Uani 1 1 d D . .
H5B H 0.474(4) 0.094(5) 0.090(2) 0.087 Uiso 0.65(3) 1 d PD . .
H5A H 0.526(5) -0.102(5) 0.076(3) 0.087 Uiso 0.46(5) 1 d PD . .
H5C H 0.533(3) 0.056(5) 0.015(2) 0.087 Uiso 0.89(5) 1 d PD . .
O6 O 0.19747(14) -0.1558(2) -0.10249(9) 0.0355(3) Uani 1 1 d D . .
O7 O -0.1090(2) -0.1248(3) -0.00636(11) 0.0622(5) Uani 1 1 d D . .
H7A H -0.143(3) -0.198(5) -0.0554(15) 0.093 Uiso 1 1 d D . .
H7B H -0.159(3) -0.148(6) 0.0338(16) 0.093 Uiso 1 1 d D . .
O8 O 0.03481(13) -0.3963(2) 0.18400(8) 0.0376(3) Uani 1 1 d . . .
O9 O 0.20889(13) -0.4255(2) 0.31311(9) 0.0392(3) Uani 1 1 d . . .
H9 H 0.2636 -0.3666 0.2889 0.059 Uiso 1 1 calc R . .
O10 O -0.30424(13) -0.2460(2) 0.13228(8) 0.0352(3) Uani 1 1 d . . .
O11 O -0.13698(14) -0.0185(2) 0.18556(9) 0.0396(3) Uani 1 1 d . . .
K1 K 0.18665(5) -0.23542(7) 0.07031(3) 0.04813(14) Uani 1 1 d . . .
Li1 Li 0.3786(3) -0.0063(5) -0.0892(2) 0.0321(6) Uani 1 1 d . . .
H6A H 0.124(2) -0.077(3) -0.1271(17) 0.065(8) Uiso 1 1 d D . .
H6B H 0.180(2) -0.273(3) -0.1314(15) 0.050(7) Uiso 1 1 d D . .


_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
C1 O1 1.212(2) . ?
C1 O2 1.313(2) . ?
C1 C2 1.490(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.396(2) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.509(2) . ?
C8 O3 1.239(2) . ?
C8 O4 1.258(2) . ?
C9 O8 1.222(2) . ?
C9 O9 1.298(2) . ?
C9 C10 1.485(2) . ?
C10 C11 1.398(2) . ?
C10 C15 1.399(2) . ?
C11 C12 1.376(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.512(2) . ?
C16 O10 1.249(2) . ?
C16 O11 1.251(2) . ?
O1 K1 2.8385(16) . ?
O2 H2 0.8200 . ?
O3 Li1 1.915(3) 2_655 ?
O4 K1 2.7671(13) 1_565 ?
O5 Li1 1.968(3) . ?
O5 K1 3.207(2) . ?
O5 H5B 0.949(18) . ?
O5 H5A 0.958(19) . ?
O5 H5C 0.944(18) . ?
O6 Li1 1.956(3) . ?
O6 K1 2.7436(13) . ?
O6 H6A 0.879(16) . ?
O6 H6B 0.905(16) . ?
O7 K1 2.8331(19) . ?
O7 K1 2.840(2) 2 ?
O7 H7A 0.886(17) . ?
O7 H7B 0.888(17) . ?
O8 K1 2.7734(13) . ?
O9 H9 0.8200 . ?
O10 Li1 1.946(3) 2_545 ?
K1 O4 2.7671(13) 1_545 ?
K1 O7 2.840(2) 2_545 ?
K1 Li1 3.765(3) . ?
K1 K1 4.9523(7) 2 ?
K1 K1 4.9523(7) 2_545 ?
Li1 O3 1.915(3) 2_645 ?
Li1 O10 1.946(3) 2 ?
Li1 H5C 1.90(3) . ?

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
O1 C1 O2 123.82(16) . . ?
O1 C1 C2 122.65(15) . . ?
O2 C1 C2 113.52(14) . . ?
C3 C2 C7 119.72(16) . . ?
C3 C2 C1 119.31(16) . . ?
C7 C2 C1 120.85(14) . . ?
C4 C3 C2 120.62(18) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.77(18) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.43(17) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 120.61(18) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 118.75(16) . . ?
C6 C7 C8 116.49(15) . . ?
C2 C7 C8 124.47(14) . . ?
O3 C8 O4 123.96(17) . . ?
O3 C8 C7 118.89(16) . . ?
O4 C8 C7 116.93(14) . . ?
O8 C9 O9 123.68(16) . . ?
O8 C9 C10 121.68(15) . . ?
O9 C9 C10 114.63(15) . . ?
C11 C10 C15 119.50(15) . . ?
C11 C10 C9 120.06(16) . . ?
C15 C10 C9 120.43(15) . . ?
C12 C11 C10 120.78(17) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 119.33(18) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 121.05(18) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 120.39(18) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 118.89(15) . . ?
C14 C15 C16 117.64(15) . . ?
C10 C15 C16 123.34(14) . . ?
O10 C16 O11 123.67(16) . . ?
O10 C16 C15 119.04(15) . . ?
O11 C16 C15 117.18(14) . . ?
C1 O1 K1 120.26(13) . . ?
C1 O2 H2 109.5 . . ?
C8 O3 Li1 133.54(15) . 2_655 ?
C8 O4 K1 136.40(11) . 1_565 ?
Li1 O5 K1 90.06(11) . . ?
Li1 O5 H5B 137(3) . . ?
K1 O5 H5B 98(2) . . ?
Li1 O5 H5A 124(3) . . ?
K1 O5 H5A 89(3) . . ?
H5B O5 H5A 99(2) . . ?
Li1 O5 H5C 72(2) . . ?
K1 O5 H5C 162(2) . . ?
H5B O5 H5C 98(2) . . ?
H5A O5 H5C 97(2) . . ?
Li1 O6 K1 105.23(10) . . ?
Li1 O6 H6A 107.7(17) . . ?
K1 O6 H6A 107.6(17) . . ?
Li1 O6 H6B 123.1(15) . . ?
K1 O6 H6B 104.7(15) . . ?
H6A O6 H6B 107.6(18) . . ?
K1 O7 K1 121.60(7) . 2 ?
K1 O7 H7A 107(2) . . ?
K1 O7 H7A 103(2) 2 . ?
K1 O7 H7B 109(2) . . ?
K1 O7 H7B 105(2) 2 . ?
H7A O7 H7B 111(2) . . ?
C9 O8 K1 126.75(11) . . ?
C9 O9 H9 109.5 . . ?
C16 O10 Li1 138.02(15) . 2_545 ?
O6 K1 O4 131.39(4) . 1_545 ?
O6 K1 O8 148.38(4) . . ?
O4 K1 O8 66.80(4) 1_545 . ?
O6 K1 O7 80.63(5) . . ?
O4 K1 O7 141.30(5) 1_545 . ?
O8 K1 O7 75.03(4) . . ?
O6 K1 O1 111.33(4) . . ?
O4 K1 O1 100.02(4) 1_545 . ?
O8 K1 O1 85.44(4) . . ?
O7 K1 O1 82.65(5) . . ?
O6 K1 O7 85.44(5) . 2_545 ?
O4 K1 O7 75.83(5) 1_545 2_545 ?
O8 K1 O7 73.99(5) . 2_545 ?
O7 K1 O7 88.08(4) . 2_545 ?
O1 K1 O7 159.04(5) . 2_545 ?
O6 K1 O5 61.59(4) . . ?
O4 K1 O5 92.91(4) 1_545 . ?
O8 K1 O5 150.00(4) . . ?
O7 K1 O5 124.72(5) . . ?
O1 K1 O5 76.29(4) . . ?
O7 K1 O5 124.05(5) 2_545 . ?
O6 K1 Li1 30.09(5) . . ?
O4 K1 Li1 115.55(5) 1_545 . ?
O8 K1 Li1 177.65(5) . . ?
O7 K1 Li1 102.63(6) . . ?
O1 K1 Li1 94.01(6) . . ?
O7 K1 Li1 106.38(6) 2_545 . ?
O5 K1 Li1 31.51(5) . . ?
O6 K1 K1 69.64(3) . 2 ?
O4 K1 K1 158.76(3) 1_545 2 ?
O8 K1 K1 96.43(3) . 2 ?
O7 K1 K1 29.24(4) . 2 ?
O1 K1 K1 64.34(3) . 2 ?
O7 K1 K1 113.28(4) 2_545 2 ?
O5 K1 K1 96.77(3) . 2 ?
Li1 K1 K1 81.28(5) . 2 ?
O6 K1 K1 85.45(3) . 2_545 ?
O4 K1 K1 97.37(3) 1_545 2_545 ?
O8 K1 K1 64.88(3) . 2_545 ?
O7 K1 K1 59.24(4) . 2_545 ?
O1 K1 K1 135.79(3) . 2_545 ?
O7 K1 K1 29.16(4) 2_545 2_545 ?
O5 K1 K1 142.87(3) . 2_545 ?
Li1 K1 K1 114.29(5) . 2_545 ?
K1 K1 K1 86.222(15) 2 2_545 ?
O3 Li1 O10 122.51(16) 2_645 2 ?
O3 Li1 O6 105.87(16) 2_645 . ?
O10 Li1 O6 101.87(14) 2 . ?
O3 Li1 O5 111.20(16) 2_645 . ?
O10 Li1 O5 109.98(16) 2 . ?
O6 Li1 O5 103.07(16) . . ?
O3 Li1 K1 121.62(13) 2_645 . ?
O10 Li1 K1 113.62(12) 2 . ?
O6 Li1 K1 44.68(7) . . ?
O5 Li1 K1 58.42(10) . . ?
O3 Li1 H5C 95.8(9) 2_645 . ?
O10 Li1 H5C 102.3(10) 2 . ?
O6 Li1 H5C 131.0(6) . . ?
O5 Li1 H5C 28.2(5) . . ?
K1 Li1 H5C 86.5(6) . . ?

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
O1 C1 C2 C3 -150.01(19) . . . . ?
O2 C1 C2 C3 28.9(2) . . . . ?
O1 C1 C2 C7 26.0(3) . . . . ?
O2 C1 C2 C7 -155.10(17) . . . . ?
C7 C2 C3 C4 1.8(3) . . . . ?
C1 C2 C3 C4 177.81(18) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C7 2.8(3) . . . . ?
C5 C6 C7 C2 -3.1(3) . . . . ?
C5 C6 C7 C8 170.96(18) . . . . ?
C3 C2 C7 C6 0.9(2) . . . . ?
C1 C2 C7 C6 -175.10(17) . . . . ?
C3 C2 C7 C8 -172.71(17) . . . . ?
C1 C2 C7 C8 11.3(3) . . . . ?
C6 C7 C8 O3 66.2(2) . . . . ?
C2 C7 C8 O3 -120.06(18) . . . . ?
C6 C7 C8 O4 -108.62(18) . . . . ?
C2 C7 C8 O4 65.1(2) . . . . ?
O8 C9 C10 C11 155.28(18) . . . . ?
O9 C9 C10 C11 -25.2(2) . . . . ?
O8 C9 C10 C15 -23.8(3) . . . . ?
O9 C9 C10 C15 155.69(16) . . . . ?
C15 C10 C11 C12 -2.0(3) . . . . ?
C9 C10 C11 C12 178.85(17) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C12 C13 C14 C15 -2.7(3) . . . . ?
C13 C14 C15 C10 1.3(3) . . . . ?
C13 C14 C15 C16 -174.62(17) . . . . ?
C11 C10 C15 C14 1.0(3) . . . . ?
C9 C10 C15 C14 -179.86(16) . . . . ?
C11 C10 C15 C16 176.68(16) . . . . ?
C9 C10 C15 C16 -4.2(2) . . . . ?
C14 C15 C16 O10 -73.1(2) . . . . ?
C10 C15 C16 O10 111.14(18) . . . . ?
C14 C15 C16 O11 103.07(18) . . . . ?
C10 C15 C16 O11 -72.6(2) . . . . ?
O2 C1 O1 K1 -84.0(2) . . . . ?
C2 C1 O1 K1 94.84(18) . . . . ?
O4 C8 O3 Li1 47.9(3) . . . 2_655 ?
C7 C8 O3 Li1 -126.6(2) . . . 2_655 ?
O3 C8 O4 K1 26.8(3) . . . 1_565 ?
C7 C8 O4 K1 -158.64(12) . . . 1_565 ?
O9 C9 O8 K1 -37.1(3) . . . . ?
C10 C9 O8 K1 142.39(13) . . . . ?
O11 C16 O10 Li1 146.0(2) . . . 2_545 ?
C15 C16 O10 Li1 -38.0(3) . . . 2_545 ?
Li1 O6 K1 O4 -68.01(12) . . . 1_545 ?
Li1 O6 K1 O8 176.51(11) . . . . ?
Li1 O6 K1 O7 136.63(11) . . . . ?
Li1 O6 K1 O1 58.37(11) . . . . ?
Li1 O6 K1 O7 -134.57(11) . . . 2_545 ?
Li1 O6 K1 O5 -1.58(10) . . . . ?
Li1 O6 K1 K1 108.52(11) . . . 2 ?
Li1 O6 K1 K1 -163.83(11) . . . 2_545 ?
C9 O8 K1 O6 -179.51(13) . . . . ?
C9 O8 K1 O4 47.95(15) . . . 1_545 ?
C9 O8 K1 O7 -138.60(16) . . . . ?
C9 O8 K1 O1 -55.00(15) . . . . ?
C9 O8 K1 O7 129.08(16) . . . 2_545 ?
C9 O8 K1 O5 -2.9(2) . . . . ?
C9 O8 K1 Li1 -131.5(14) . . . . ?
C9 O8 K1 K1 -118.50(15) . . . 2 ?
C9 O8 K1 K1 158.75(16) . . . 2_545 ?
K1 O7 K1 O6 -64.72(7) 2 . . . ?
K1 O7 K1 O4 145.29(7) 2 . . 1_545 ?
K1 O7 K1 O8 135.64(7) 2 . . . ?
K1 O7 K1 O1 48.42(6) 2 . . . ?
K1 O7 K1 O7 -150.41(9) 2 . . 2_545 ?
K1 O7 K1 O5 -19.23(9) 2 . . . ?
K1 O7 K1 Li1 -44.06(8) 2 . . . ?
K1 O7 K1 K1 -154.99(8) 2 . . 2_545 ?
C1 O1 K1 O6 -166.30(12) . . . . ?
C1 O1 K1 O4 -24.13(14) . . . 1_545 ?
C1 O1 K1 O8 41.33(13) . . . . ?
C1 O1 K1 O7 116.79(14) . . . . ?
C1 O1 K1 O7 52.3(2) . . . 2_545 ?
C1 O1 K1 O5 -114.70(14) . . . . ?
C1 O1 K1 Li1 -140.96(14) . . . . ?
C1 O1 K1 K1 140.71(14) . . . 2 ?
C1 O1 K1 K1 87.48(14) . . . 2_545 ?
Li1 O5 K1 O6 1.52(10) . . . . ?
Li1 O5 K1 O4 138.01(10) . . . 1_545 ?
Li1 O5 K1 O8 -176.49(11) . . . . ?
Li1 O5 K1 O7 -51.60(12) . . . . ?
Li1 O5 K1 O1 -122.38(11) . . . . ?
Li1 O5 K1 O7 63.17(11) . . . 2_545 ?
Li1 O5 K1 K1 -60.93(10) . . . 2 ?
Li1 O5 K1 K1 31.76(12) . . . 2_545 ?
K1 O6 Li1 O3 119.19(12) . . . 2_645 ?
K1 O6 Li1 O10 -111.70(11) . . . 2 ?
K1 O6 Li1 O5 2.33(15) . . . . ?
K1 O5 Li1 O3 -114.94(14) . . . 2_645 ?
K1 O5 Li1 O10 106.08(14) . . . 2 ?
K1 O5 Li1 O6 -1.92(13) . . . . ?
O6 K1 Li1 O3 -80.44(16) . . . 2_645 ?
O4 K1 Li1 O3 49.12(16) 1_545 . . 2_645 ?
O8 K1 Li1 O3 -131.5(13) . . . 2_645 ?
O7 K1 Li1 O3 -124.42(14) . . . 2_645 ?
O1 K1 Li1 O3 152.22(14) . . . 2_645 ?
O7 K1 Li1 O3 -32.70(15) 2_545 . . 2_645 ?
O5 K1 Li1 O3 96.89(17) . . . 2_645 ?
K1 K1 Li1 O3 -144.52(14) 2 . . 2_645 ?
K1 K1 Li1 O3 -62.71(15) 2_545 . . 2_645 ?
O6 K1 Li1 O10 82.93(15) . . . 2 ?
O4 K1 Li1 O10 -147.51(11) 1_545 . . 2 ?
O8 K1 Li1 O10 31.9(15) . . . 2 ?
O7 K1 Li1 O10 38.96(14) . . . 2 ?
O1 K1 Li1 O10 -44.40(12) . . . 2 ?
O7 K1 Li1 O10 130.68(12) 2_545 . . 2 ?
O5 K1 Li1 O10 -99.73(16) . . . 2 ?
K1 K1 Li1 O10 18.86(11) 2 . . 2 ?
K1 K1 Li1 O10 100.67(12) 2_545 . . 2 ?
O4 K1 Li1 O6 129.56(10) 1_545 . . . ?
O8 K1 Li1 O6 -51.0(15) . . . . ?
O7 K1 Li1 O6 -43.98(11) . . . . ?
O1 K1 Li1 O6 -127.34(10) . . . . ?
O7 K1 Li1 O6 47.74(11) 2_545 . . . ?
O5 K1 Li1 O6 177.33(18) . . . . ?
K1 K1 Li1 O6 -64.08(10) 2 . . . ?
K1 K1 Li1 O6 17.74(12) 2_545 . . . ?
O6 K1 Li1 O5 -177.33(18) . . . . ?
O4 K1 Li1 O5 -47.78(11) 1_545 . . . ?
O8 K1 Li1 O5 131.6(14) . . . . ?
O7 K1 Li1 O5 138.69(10) . . . . ?
O1 K1 Li1 O5 55.33(10) . . . . ?
O7 K1 Li1 O5 -129.59(10) 2_545 . . . ?
K1 K1 Li1 O5 118.59(10) 2 . . . ?
K1 K1 Li1 O5 -159.60(8) 2_545 . . . ?

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 H2 O11 0.82 1.77 2.5786(18) 167.8 .
O5 H5B O3 0.949(18) 1.87(2) 2.773(2) 158(4) .
O5 H5A O10 0.958(19) 1.88(3) 2.8033(19) 161(4) 1_655
O7 H7A O1 0.886(17) 2.118(18) 2.998(2) 172(3) 2_545
O7 H7B O10 0.888(17) 2.403(18) 3.287(2) 173(3) .
O7 H7B O11 0.888(17) 2.45(2) 3.122(2) 133(3) .
O9 H9 O4 0.82 1.94 2.5124(18) 126.4 1_545
O6 H6A O8 0.879(16) 1.953(16) 2.831(2) 178(3) 2
O6 H6B O11 0.905(16) 1.852(16) 2.7560(18) 176(2) 2_545

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.032
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
_exptl_crystal_preparation       'Magnetic properties'
