##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2013-06-13
_journal_date_accepted     2013-06-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      7
_journal_page_first     m422
_journal_page_last     m423
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536813017388
_journal_coeditor_code     WM2752
_publ_contact_author_name     'Manuela Ramos Silva'
_publ_contact_author_address
;
     Faculdade Ciências e Tecnologia
     Departamento de Física
     Universidade de Coimbra
     P-3004-516 Coimbra
     Portugal
;
_publ_contact_author_email     manuela@pollux.fis.uc.pt
_publ_contact_author_fax     351-239-829158
_publ_contact_author_phone     351-239-410648
_publ_section_title
;\
Poly[μ₂-aqua-μ₄-[1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dionato]-\
potassium]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Martins, João P.' .
;
      CEMDRX
     Physics Department
     University of Coimbra
     P-3004-516 Coimbra
     Portugal
;
    'Arranja, Cláudia C.' .
;
     Chemistry Department
     University of Coimbra
     P-3004 Coimbra
     Portugal
;
    'Sobral, Abílio J. F. N.' .
;
     Chemistry Department
     University of Coimbra
     P-3004 Coimbra
     Portugal
;
    'Ramos Silva, Manuela' .
;
     CEMDRX
     Physics Department
     University of Coimbra
     P-3004-516 Coimbra
     Portugal
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;\
Poly[μ₂-aqua-μ₄-[1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-\
dionato]-potassium]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H5 Cl F3 O2, K, H2O'
_chemical_formula_sum     'C10 H7 Cl F3 K O3'
_chemical_formula_iupac     '[K (C10 H5 Cl F3 O2) (H2 O)]'
_chemical_formula_weight     306.71
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     30.164(2)
_cell_length_b     8.0739(4)
_cell_length_c     10.2696(5)
_cell_angle_alpha     90.00
_cell_angle_beta     98.752(2)
_cell_angle_gamma     90.00
_cell_volume     2471.9(2)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     3474
_cell_measurement_theta_min     2.7
_cell_measurement_theta_max     23.9
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.11
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.648
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1232
_exptl_absorpt_coefficient_mu     0.679
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS;  Bruker, 2003)'
_exptl_absorpt_correction_T_min     0.830
_exptl_absorpt_correction_T_max     0.999
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEX CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11396
_diffrn_reflns_av_R_equivalents     0.0316
_diffrn_reflns_av_sigmaI/netI     0.0297
_diffrn_reflns_theta_min     2.61
_diffrn_reflns_theta_max     25.79
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.920
_diffrn_measured_fraction_theta_full     0.954
_diffrn_reflns_limit_h_min     -35
_diffrn_reflns_limit_h_max     36
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     11
_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 >
σ(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.
;
_reflns_number_total     2182
_reflns_number_gt     1559
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0593
_refine_ls_R_factor_gt     0.0374
_refine_ls_wR_factor_gt     0.0858
_refine_ls_wR_factor_ref     0.0970
_refine_ls_goodness_of_fit_ref     1.007
_refine_ls_restrained_S_all     1.007
_refine_ls_number_reflns     2182
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0532P)²+0.5088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.194
_refine_diff_density_min     -0.198
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'F' 'F' 0.0171 0.0103
                         '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'
    'O' 'O' 0.0106 0.0060
                         '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'
_computing_data_collection     'SMART (Bruker, 2003)'
_computing_cell_refinement     'SAINT (Bruker, 2003)'
_computing_data_reduction     'SAINT (Bruker, 2003)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEPII (Johnson, 1976)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    K K1 0.0000 -0.01267(9) 0.7500 0.0468(2) Uani d S 1 2 . .
    K K2 0.0000 0.53676(9) 0.7500 0.0505(2) Uani d S 1 2 . .
    Cl Cl1 -0.25418(2) 0.31387(12) -0.31250(7) 0.0774(3) Uani d . 1 1 . .
    F F1 -0.08518(5) 0.13336(19) 0.59626(14) 0.0684(5) Uani d . 1 1 . .
    F F2 -0.14447(5) 0.2619(2) 0.51303(15) 0.0765(5) Uani d . 1 1 . .
    F F3 -0.08456(5) 0.3946(2) 0.58351(15) 0.0742(5) Uani d . 1 1 . .
    O O1 -0.06701(5) 0.22988(19) 0.11627(16) 0.0462(4) Uani d . 1 1 . .
    O O2 -0.04203(5) 0.2360(2) 0.39484(16) 0.0536(5) Uani d . 1 1 . .
    O O3 0.02269(7) 0.2670(2) 0.60726(18) 0.0554(5) Uani d . 1 1 . .
    H H1W 0.0018(10) 0.254(3) 0.548(3) 0.067 Uiso d . 1 1 . .
    H H2W 0.0446(10) 0.267(3) 0.561(3) 0.067 Uiso d . 1 1 . .
    C C1 -0.10053(8) 0.2594(3) 0.5178(2) 0.0463(6) Uani d . 1 1 . .
    C C2 -0.08424(7) 0.2490(3) 0.3853(2) 0.0390(6) Uani d . 1 1 . .
    C C3 -0.11551(7) 0.2554(3) 0.2741(2) 0.0433(6) Uani d . 1 1 . .
    H H3 -0.1455 0.2651 0.2848 0.052 Uiso calc R 1 1 . .
    C C4 -0.10548(7) 0.2484(3) 0.1436(2) 0.0388(6) Uani d . 1 1 . .
    C C5 -0.14351(7) 0.2644(3) 0.0318(2) 0.0387(6) Uani d . 1 1 . .
    C C6 -0.18115(7) 0.3592(3) 0.0416(2) 0.0479(6) Uani d . 1 1 . .
    H H6 -0.1838 0.4116 0.1207 0.058 Uiso calc R 1 1 . .
    C C7 -0.21485(7) 0.3765(3) -0.0651(2) 0.0532(7) Uani d . 1 1 . .
    H H7 -0.2397 0.4428 -0.0589 0.064 Uiso calc R 1 1 . .
    C C8 -0.21129(8) 0.2955(3) -0.1788(2) 0.0504(7) Uani d . 1 1 . .
    C C9 -0.17475(8) 0.1981(3) -0.1915(2) 0.0552(7) Uani d . 1 1 . .
    H H9 -0.1730 0.1419 -0.2696 0.066 Uiso calc R 1 1 . .
    C C10 -0.14087(7) 0.1860(3) -0.0857(2) 0.0481(6) Uani d . 1 1 . .
    H H10 -0.1156 0.1232 -0.0938 0.058 Uiso calc R 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    K1 O2 5_556 2.7648(17) ?
    K1 O2 6_556 2.7648(17) ?
    K1 O3 2_556 2.832(2) ?
    K1 O3 . 2.832(2) ?
    K1 O1 5_556 2.8640(15) ?
    K1 O1 6_556 2.8641(15) ?
    K1 F1 2_556 3.0415(15) ?
    K1 F1 . 3.0415(15) ?
    K2 O3 . 2.7686(19) ?
    K2 O3 2_556 2.7686(19) ?
    K2 O2 5_566 2.7859(17) ?
    K2 O2 6_566 2.7860(17) ?
    K2 O1 5_566 2.9457(16) ?
    K2 O1 6_566 2.9457(16) ?
    K2 F3 2_556 3.0692(16) ?
    K2 F3 . 3.0692(16) ?
    Cl1 C8 . 1.744(2) ?
    F1 C1 . 1.336(3) ?
    F2 C1 . 1.319(3) ?
    F3 C1 . 1.334(3) ?
    O1 C4 . 1.244(3) ?
    O2 C2 . 1.266(3) ?
    O3 H1W . 0.82(3) ?
    O3 H2W . 0.87(3) ?
    C1 C2 . 1.518(4) ?
    C2 C3 . 1.367(3) ?
    C3 C4 . 1.419(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.500(3) ?
    C5 C10 . 1.376(3) ?
    C5 C6 . 1.385(3) ?
    C6 C7 . 1.384(3) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.357(3) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.376(4) ?
    C9 C10 . 1.378(3) ?
    C9 H9 . 0.9300 ?
    C10 H10 . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 K1 O2 5_556 6_556 98.61(7) ?
    O2 K1 O3 5_556 2_556 164.81(6) ?
    O2 K1 O3 6_556 2_556 94.28(5) ?
    O2 K1 O3 5_556 . 94.29(5) ?
    O2 K1 O3 6_556 . 164.80(5) ?
    O3 K1 O3 2_556 . 74.25(8) ?
    O2 K1 O1 5_556 5_556 60.71(5) ?
    O2 K1 O1 6_556 5_556 71.98(5) ?
    O3 K1 O1 2_556 5_556 116.65(5) ?
    O3 K1 O1 . 5_556 121.86(5) ?
    O2 K1 O1 5_556 6_556 71.98(5) ?
    O2 K1 O1 6_556 6_556 60.71(5) ?
    O3 K1 O1 2_556 6_556 121.86(5) ?
    O3 K1 O1 . 6_556 116.65(5) ?
    O1 K1 O1 5_556 6_556 104.48(7) ?
    O2 K1 F1 5_556 2_556 96.41(4) ?
    O2 K1 F1 6_556 2_556 113.20(4) ?
    O3 K1 F1 2_556 2_556 70.97(5) ?
    O3 K1 F1 . 2_556 73.02(5) ?
    O1 K1 F1 5_556 2_556 60.63(4) ?
    O1 K1 F1 6_556 2_556 164.83(5) ?
    O2 K1 F1 5_556 . 113.19(4) ?
    O2 K1 F1 6_556 . 96.41(4) ?
    O3 K1 F1 2_556 . 73.02(5) ?
    O3 K1 F1 . . 70.97(5) ?
    O1 K1 F1 5_556 . 164.83(5) ?
    O1 K1 F1 6_556 . 60.63(4) ?
    F1 K1 F1 2_556 . 134.38(6) ?
    O3 K2 O3 . 2_556 76.27(8) ?
    O3 K2 O2 . 5_566 93.79(5) ?
    O3 K2 O2 2_556 5_566 165.95(6) ?
    O3 K2 O2 . 6_566 165.95(6) ?
    O3 K2 O2 2_556 6_566 93.79(5) ?
    O2 K2 O2 5_566 6_566 97.60(7) ?
    O3 K2 O1 . 5_566 122.86(5) ?
    O3 K2 O1 2_556 5_566 117.62(5) ?
    O2 K2 O1 5_566 5_566 59.46(5) ?
    O2 K2 O1 6_566 5_566 70.46(5) ?
    O3 K2 O1 . 6_566 117.62(5) ?
    O3 K2 O1 2_556 6_566 122.86(5) ?
    O2 K2 O1 5_566 6_566 70.46(5) ?
    O2 K2 O1 6_566 6_566 59.46(5) ?
    O1 K2 O1 5_566 6_566 100.47(6) ?
    O3 K2 F3 . 2_556 75.48(5) ?
    O3 K2 F3 2_556 2_556 70.27(5) ?
    O2 K2 F3 5_566 2_556 97.85(4) ?
    O2 K2 F3 6_566 2_556 110.86(5) ?
    O1 K2 F3 5_566 2_556 61.73(4) ?
    O1 K2 F3 6_566 2_556 162.20(5) ?
    O3 K2 F3 . . 70.26(5) ?
    O3 K2 F3 2_556 . 75.48(5) ?
    O2 K2 F3 5_566 . 110.86(4) ?
    O2 K2 F3 6_566 . 97.85(4) ?
    O1 K2 F3 5_566 . 162.20(5) ?
    O1 K2 F3 6_566 . 61.73(4) ?
    F3 K2 F3 2_556 . 136.07(7) ?
    C1 F3 K2 . . 142.49(14) ?
    C4 O1 K1 . 5_556 125.44(14) ?
    C4 O1 K2 . 5_566 114.54(13) ?
    K1 O1 K2 5_556 5_566 77.52(4) ?
    C2 O2 K1 . 5_556 123.39(13) ?
    C2 O2 K2 . 5_566 115.97(13) ?
    K1 O2 K2 5_556 5_566 81.90(5) ?
    K2 O3 K1 . . 104.74(6) ?
    H1W O3 H2W . . 99(3) ?
    F2 C1 F3 . . 106.9(2) ?
    F2 C1 F1 . . 106.7(2) ?
    F3 C1 F1 . . 104.6(2) ?
    F2 C1 C2 . . 115.3(2) ?
    F3 C1 C2 . . 111.0(2) ?
    F1 C1 C2 . . 111.62(19) ?
    O2 C2 C3 . . 128.8(2) ?
    O2 C2 C1 . . 113.20(19) ?
    C3 C2 C1 . . 118.0(2) ?
    O2 C2 K2 . 5_566 45.21(11) ?
    C3 C2 K2 . 5_566 95.70(15) ?
    C1 C2 K2 . 5_566 132.56(14) ?
    C2 C3 C4 . . 124.6(2) ?
    C2 C3 H3 . . 117.7 ?
    C4 C3 H3 . . 117.7 ?
    O1 C4 C3 . . 124.0(2) ?
    O1 C4 C5 . . 117.9(2) ?
    C3 C4 C5 . . 118.12(19) ?
    C10 C5 C6 . . 118.4(2) ?
    C10 C5 C4 . . 119.5(2) ?
    C6 C5 C4 . . 122.1(2) ?
    C7 C6 C5 . . 120.7(2) ?
    C7 C6 H6 . . 119.7 ?
    C5 C6 H6 . . 119.7 ?
    C8 C7 C6 . . 119.2(2) ?
    C8 C7 H7 . . 120.4 ?
    C6 C7 H7 . . 120.4 ?
    C7 C8 C9 . . 121.8(2) ?
    C7 C8 Cl1 . . 119.4(2) ?
    C9 C8 Cl1 . . 118.9(2) ?
    C8 C9 C10 . . 118.3(2) ?
    C8 C9 H9 . . 120.8 ?
    C10 C9 H9 . . 120.8 ?
    C5 C10 C9 . . 121.6(2) ?
    C5 C10 H10 . . 119.2 ?
    C9 C10 H10 . . 119.2 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O2 K1 K2 O3 5_556 . . . 13.40(8) ?
    O2 K1 K2 O3 6_556 . . . -166.60(8) ?
    O3 K1 K2 O3 2_556 . . . 180.0 ?
    O1 K1 K2 O3 5_556 . . . 94.77(8) ?
    O1 K1 K2 O3 6_556 . . . -85.23(8) ?
    F1 K1 K2 O3 2_556 . . . 91.76(7) ?
    F1 K1 K2 O3 . . . . -88.24(7) ?
    O2 K1 K2 O3 5_556 . . 2_556 -166.60(8) ?
    O2 K1 K2 O3 6_556 . . 2_556 13.40(8) ?
    O3 K1 K2 O3 . . . 2_556 179.9980(10)
                                       ?
    O1 K1 K2 O3 5_556 . . 2_556 -85.23(8) ?
    O1 K1 K2 O3 6_556 . . 2_556 94.77(8) ?
    F1 K1 K2 O3 2_556 . . 2_556 -88.25(7) ?
    F1 K1 K2 O3 . . . 2_556 91.75(7) ?
    O2 K1 K2 O2 5_556 . . 5_566 0.0 ?
    O2 K1 K2 O2 6_556 . . 5_566 180.0 ?
    O3 K1 K2 O2 2_556 . . 5_566 166.60(8) ?
    O3 K1 K2 O2 . . . 5_566 -13.40(8) ?
    O1 K1 K2 O2 5_556 . . 5_566 81.37(6) ?
    O1 K1 K2 O2 6_556 . . 5_566 -98.63(6) ?
    F1 K1 K2 O2 2_556 . . 5_566 78.35(5) ?
    F1 K1 K2 O2 . . . 5_566 -101.65(5) ?
    O2 K1 K2 O2 5_556 . . 6_566 180.0 ?
    O2 K1 K2 O2 6_556 . . 6_566 0.0 ?
    O3 K1 K2 O2 2_556 . . 6_566 -13.40(8) ?
    O3 K1 K2 O2 . . . 6_566 166.60(8) ?
    O1 K1 K2 O2 5_556 . . 6_566 -98.63(6) ?
    O1 K1 K2 O2 6_556 . . 6_566 81.36(6) ?
    F1 K1 K2 O2 2_556 . . 6_566 -101.65(5) ?
    F1 K1 K2 O2 . . . 6_566 78.35(5) ?
    O2 K1 K2 O1 5_556 . . 5_566 -81.37(6) ?
    O2 K1 K2 O1 6_556 . . 5_566 98.63(6) ?
    O3 K1 K2 O1 2_556 . . 5_566 85.23(8) ?
    O3 K1 K2 O1 . . . 5_566 -94.77(8) ?
    O1 K1 K2 O1 5_556 . . 5_566 0.0 ?
    O1 K1 K2 O1 6_556 . . 5_566 179.9990(10)
                                           ?
    F1 K1 K2 O1 2_556 . . 5_566 -3.01(5) ?
    F1 K1 K2 O1 . . . 5_566 176.99(5) ?
    O2 K1 K2 O1 5_556 . . 6_566 98.63(6) ?
    O2 K1 K2 O1 6_556 . . 6_566 -81.36(6) ?
    O3 K1 K2 O1 2_556 . . 6_566 -94.77(8) ?
    O3 K1 K2 O1 . . . 6_566 85.23(8) ?
    O1 K1 K2 O1 5_556 . . 6_566 180.0 ?
    O1 K1 K2 O1 6_556 . . 6_566 0.0 ?
    F1 K1 K2 O1 2_556 . . 6_566 176.99(5) ?
    F1 K1 K2 O1 . . . 6_566 -3.01(5) ?
    O2 K1 K2 F3 5_556 . . 2_556 -80.95(5) ?
    O2 K1 K2 F3 6_556 . . 2_556 99.05(5) ?
    O3 K1 K2 F3 2_556 . . 2_556 85.65(7) ?
    O3 K1 K2 F3 . . . 2_556 -94.36(7) ?
    O1 K1 K2 F3 5_556 . . 2_556 0.41(5) ?
    O1 K1 K2 F3 6_556 . . 2_556 -179.59(5) ?
    F1 K1 K2 F3 2_556 . . 2_556 -2.60(4) ?
    F1 K1 K2 F3 . . . 2_556 177.40(4) ?
    O2 K1 K2 F3 5_556 . . . 99.05(5) ?
    O2 K1 K2 F3 6_556 . . . -80.95(5) ?
    O3 K1 K2 F3 2_556 . . . -94.35(7) ?
    O3 K1 K2 F3 . . . . 85.64(7) ?
    O1 K1 K2 F3 5_556 . . . -179.59(5) ?
    O1 K1 K2 F3 6_556 . . . 0.41(5) ?
    F1 K1 K2 F3 2_556 . . . 177.40(4) ?
    F1 K1 K2 F3 . . . . -2.60(4) ?
    O2 K1 K2 C2 5_556 . . 5_566 -18.02(6) ?
    O2 K1 K2 C2 6_556 . . 5_566 161.98(6) ?
    O3 K1 K2 C2 2_556 . . 5_566 148.58(8) ?
    O3 K1 K2 C2 . . . 5_566 -31.42(8) ?
    O1 K1 K2 C2 5_556 . . 5_566 63.35(6) ?
    O1 K1 K2 C2 6_556 . . 5_566 -116.65(6) ?
    F1 K1 K2 C2 2_556 . . 5_566 60.33(5) ?
    F1 K1 K2 C2 . . . 5_566 -119.67(5) ?
    O2 K1 K2 C2 5_556 . . 6_566 161.98(6) ?
    O2 K1 K2 C2 6_556 . . 6_566 -18.02(6) ?
    O3 K1 K2 C2 2_556 . . 6_566 -31.42(8) ?
    O3 K1 K2 C2 . . . 6_566 148.58(8) ?
    O1 K1 K2 C2 5_556 . . 6_566 -116.65(6) ?
    O1 K1 K2 C2 6_556 . . 6_566 63.35(6) ?
    F1 K1 K2 C2 2_556 . . 6_566 -119.67(5) ?
    F1 K1 K2 C2 . . . 6_566 60.33(5) ?
    O2 K1 F1 C1 5_556 . . . -90.4(2) ?
    O2 K1 F1 C1 6_556 . . . 167.4(2) ?
    O3 K1 F1 C1 2_556 . . . 74.8(2) ?
    O3 K1 F1 C1 . . . . -3.9(2) ?
    O1 K1 F1 C1 5_556 . . . -153.4(2) ?
    O1 K1 F1 C1 6_556 . . . -141.6(2) ?
    F1 K1 F1 C1 2_556 . . . 35.7(2) ?
    K2 K1 F1 C1 1_545 . . . -144.3(2) ?
    K2 K1 F1 C1 . . . . 35.7(2) ?
    O3 K2 F3 C1 . . . . 18.3(2) ?
    O3 K2 F3 C1 2_556 . . . -62.1(2) ?
    O2 K2 F3 C1 5_566 . . . 104.8(2) ?
    O2 K2 F3 C1 6_566 . . . -154.0(2) ?
    O1 K2 F3 C1 5_566 . . . 158.5(2) ?
    O1 K2 F3 C1 6_566 . . . 157.1(3) ?
    F3 K2 F3 C1 2_556 . . . -22.6(2) ?
    C2 K2 F3 C1 5_566 . . . 89.0(2) ?
    C2 K2 F3 C1 6_566 . . . -150.4(2) ?
    K1 K2 F3 C1 1_565 . . . 157.4(2) ?
    K1 K2 F3 C1 . . . . -22.6(2) ?
    O3 K2 O3 K1 2_556 . . . 0.0 ?
    O2 K2 O3 K1 5_566 . . . 169.93(6) ?
    O2 K2 O3 K1 6_566 . . . -45.9(2) ?
    O1 K2 O3 K1 5_566 . . . 114.23(6) ?
    O1 K2 O3 K1 6_566 . . . -120.17(5) ?
    F3 K2 O3 K1 2_556 . . . 72.79(6) ?
    F3 K2 O3 K1 . . . . -79.25(6) ?
    C2 K2 O3 K1 5_566 . . . 152.89(7) ?
    C2 K2 O3 K1 6_566 . . . -58.15(12) ?
    K1 K2 O3 K1 1_565 . . . 180.0 ?
    O2 K1 O3 K2 5_556 . . . -169.85(6) ?
    O2 K1 O3 K2 6_556 . . . 42.1(2) ?
    O3 K1 O3 K2 2_556 . . . 0.0 ?
    O1 K1 O3 K2 5_556 . . . -111.93(6) ?
    O1 K1 O3 K2 6_556 . . . 118.17(6) ?
    F1 K1 O3 K2 2_556 . . . -74.44(6) ?
    F1 K1 O3 K2 . . . . 77.08(6) ?
    K2 K1 O3 K2 1_545 . . . 180.0 ?
    K2 F3 C1 F2 . . . . 155.52(15) ?
    K2 F3 C1 F1 . . . . 42.6(3) ?
    K2 F3 C1 C2 . . . . -78.0(3) ?
    K1 F1 C1 F2 . . . . -165.34(14) ?
    K1 F1 C1 F3 . . . . -52.3(3) ?
    K1 F1 C1 C2 . . . . 67.8(3) ?
    K1 O2 C2 C3 5_556 . . . -45.8(3) ?
    K2 O2 C2 C3 5_566 . . . 51.9(3) ?
    K1 O2 C2 C1 5_556 . . . 134.65(16) ?
    K2 O2 C2 C1 5_566 . . . -127.69(16) ?
    K1 O2 C2 K2 5_556 . . 5_566 -97.66(15) ?
    F2 C1 C2 O2 . . . . -175.63(19) ?
    F3 C1 C2 O2 . . . . 62.7(3) ?
    F1 C1 C2 O2 . . . . -53.6(3) ?
    F2 C1 C2 C3 . . . . 4.7(3) ?
    F3 C1 C2 C3 . . . . -116.9(2) ?
    F1 C1 C2 C3 . . . . 126.8(2) ?
    F2 C1 C2 K2 . . . 5_566 134.69(17) ?
    F3 C1 C2 K2 . . . 5_566 13.0(3) ?
    F1 C1 C2 K2 . . . 5_566 -103.3(2) ?
    O2 C2 C3 C4 . . . . -0.1(4) ?
    C1 C2 C3 C4 . . . . 179.5(2) ?
    K2 C2 C3 C4 5_566 . . . 34.1(2) ?
    K1 O1 C4 C3 5_556 . . . 40.2(3) ?
    K2 O1 C4 C3 5_566 . . . -51.7(2) ?
    K1 O1 C4 C5 5_556 . . . -139.83(15) ?
    K2 O1 C4 C5 5_566 . . . 128.26(16) ?
    C2 C3 C4 O1 . . . . 2.5(4) ?
    C2 C3 C4 C5 . . . . -177.4(2) ?
    O1 C4 C5 C10 . . . . 30.2(3) ?
    C3 C4 C5 C10 . . . . -149.8(2) ?
    O1 C4 C5 C6 . . . . -148.3(2) ?
    C3 C4 C5 C6 . . . . 31.6(3) ?
    C10 C5 C6 C7 . . . . -1.1(3) ?
    C4 C5 C6 C7 . . . . 177.5(2) ?
    C5 C6 C7 C8 . . . . 1.9(4) ?
    C6 C7 C8 C9 . . . . -0.8(4) ?
    C6 C7 C8 Cl1 . . . . 178.80(19) ?
    C7 C8 C9 C10 . . . . -1.1(4) ?
    Cl1 C8 C9 C10 . . . . 179.34(18) ?
    C6 C5 C10 C9 . . . . -0.8(4) ?
    C4 C5 C10 C9 . . . . -179.5(2) ?
    C8 C9 C10 C5 . . . . 1.9(4) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O3 H1W O2 . 0.82(3) 1.90(3) 2.709(2) 173(3)
    O3 H2W O1 2 0.87(3) 2.06(3) 2.843(3) 150(2)
