##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
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# Full details of the Crystallographic Information File format               #
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# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
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# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL97
_journal_date_recd_electronic     2004-10-14
_journal_date_accepted     2004-11-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue     12
_journal_page_first     m1847
_journal_page_last     m1848
_journal_paper_category     EM
_publ_contact_author_name     ' Mr. Roman I. Zubatyuk'
_publ_contact_author_address
;
 Institute for Scintillation Materials
 STC "Institute for Single Crystals"
 National Academy of Sciences of Ukraine
 60 Lenina ave.
 Kharkiv 61001
 Ukraine
;
_publ_contact_author_email     roman@xray.isc.kharkov.com
_publ_contact_author_fax     '+(380) 572-307973'
_publ_contact_author_phone     '+(380) 572-307958'
_publ_section_title
;
(cis-syn-cis-Dicyclohexano-18-crown-6)potassium chlorochromate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Kotlyar, Sergey A.' .
;
A. V. Bogatsky Physico-Chemical Institute
National Academy of Sciences of Ukraine
86 Lustdorfskaya doroga
Odessa 65080
Ukraine
;
    'Zubatyuk, Roman I.' .
;
Institute for Scintillation Materials
STC `Institute for Single Crystals'
National Academy of Sciences of Ukraine
60 Lenina ave.
Kharkiv 61001
Ukraine
;
    'Zhigalko, Marina V.' .
;
Institute for Scintillation Materials
STC `Institute for Single Crystals'
National Academy of Sciences of Ukraine
60 Lenina ave.
Kharkiv 61001
Ukraine
;
    'Shishkin, Oleg V.' .
;
Institute for Scintillation Materials
STC `Institute for Single Crystals'
National Academy of Sciences of Ukraine
60 Lenina ave.
Kharkiv 61001
Ukraine
;
    'Chuprin, Gennady N.' .
;
A. V. Bogatsky Physico-Chemical Institute
National Academy of Sciences of Ukraine
86 Lustdorfskaya doroga
Odessa 65080
Ukraine
;
    'Kiriyak, Andrey V.' .
;
A. V. Bogatsky Physico-Chemical Institute
National Academy of Sciences of Ukraine
86 Lustdorfskaya doroga
Odessa 65080
Ukraine
;
    'Kamalov, Gerbert L.' .
;
A. V. Bogatsky Physico-Chemical Institute
National Academy of Sciences of Ukraine
86 Lustdorfskaya doroga
Odessa 65080
Ukraine
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
cis-syn-cis-
icosahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin)potassium
chlorochromate
;
_chemical_name_common
;
(cis-syn-cis-Dicyclohexano-18-crown-6)potassium chlorochromate
;
_chemical_formula_moiety     'C20 H36 Cl Cr K O9'
_chemical_formula_sum     'C20 H36 Cl Cr K O9'
_chemical_formula_iupac     '[K (C20 H36 O6)] [Cr Cl O3]'
_chemical_formula_weight     547.04
_chemical_melting_point     '381-385 K (decomposed)'
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21'
_symmetry_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     8.8828(17)
_cell_length_b     10.271(2)
_cell_length_c     14.408(3)
_cell_angle_alpha     90.00
_cell_angle_beta     104.306(17)
_cell_angle_gamma     90.00
_cell_volume     1273.8(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     24
_cell_measurement_theta_min     12
_cell_measurement_theta_max     15
_cell_measurement_temperature     293(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     'pale orange'
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.426
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     576
_exptl_absorpt_coefficient_mu     0.762
_exptl_absorpt_correction_type     None
_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     'Siemens P3/PC'
_diffrn_measurement_method     θ-2θ
_diffrn_reflns_number     2518
_diffrn_reflns_av_R_equivalents     0.0462
_diffrn_reflns_av_sigmaI/netI     0.0609
_diffrn_reflns_theta_min     2.37
_diffrn_reflns_theta_max     25.06
_diffrn_reflns_theta_full     25.06
_diffrn_measured_fraction_theta_max     0.985
_diffrn_measured_fraction_theta_full     0.985
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     2
_diffrn_standards_interval_count     98
_diffrn_standards_decay_%     5
_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.
;
_reflns_number_total     2367
_reflns_number_gt     1729
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0714
_refine_ls_R_factor_gt     0.0376
_refine_ls_wR_factor_gt     0.0852
_refine_ls_wR_factor_ref     0.0906
_refine_ls_goodness_of_fit_ref     0.928
_refine_ls_restrained_S_all     0.928
_refine_ls_number_reflns     2367
_refine_ls_number_parameters     289
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0528P)²] 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     0.255
_refine_diff_density_min     -0.230
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack H D (1983), no Friedel pairs'
_refine_ls_abs_structure_Flack     -0.02(4)
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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
    'Cr' 'Cr' 0.3209 0.6236
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'P3 (Siemens, 1989)'
_computing_cell_refinement     'P3'
_computing_data_reduction     'XDISK (Siemens, 1991)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP (Siemens, 1991)'
_computing_publication_material     'SHELXL97'
loop_
    _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_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Cr1 0.14117(10) 0.56239(8) 0.72275(6) 0.0538(3) Uani d . 1 . . Cr
    K1 0.35321(12) 0.87197(11) 0.76127(7) 0.0449(3) Uani d . 1 . . K
    Cl1 0.0261(2) 0.4939(2) 0.83219(12) 0.0774(5) Uani d . 1 . . Cl
    O7 0.0493(7) 0.6841(6) 0.6699(4) 0.0942(16) Uani d . 1 . . O
    O8 0.3160(5) 0.6035(5) 0.7741(3) 0.0833(14) Uani d . 1 . . O
    O9 0.1365(5) 0.4446(5) 0.6498(3) 0.0813(14) Uani d . 1 . . O
    O6 0.2407(4) 0.9603(5) 0.9157(3) 0.0650(12) Uani d . 1 . . O
    O5 0.0854(4) 1.0277(4) 0.7285(3) 0.0602(12) Uani d . 1 . . O
    O4 0.2609(4) 1.0096(5) 0.5931(2) 0.0618(11) Uani d . 1 . . O
    O3 0.5399(3) 0.8853(4) 0.6149(2) 0.0433(8) Uani d . 1 . . O
    O2 0.6761(4) 0.8291(3) 0.8133(2) 0.0435(9) Uani d . 1 . . O
    O1 0.5094(4) 0.8228(4) 0.9617(2) 0.0486(10) Uani d . 1 . . O
    C1 0.2874(6) 0.8947(6) 1.0067(4) 0.0552(16) Uani d . 1 . . C
    H1 0.2509 0.9463 1.0540 0.066 Uiso calc R 1 . . H
    C2 0.4619(6) 0.8931(6) 1.0355(3) 0.0501(14) Uani d . 1 . . C
    H2 0.5007 0.9826 1.0376 0.060 Uiso calc R 1 . . H
    C3 0.6732(6) 0.8083(8) 0.9774(4) 0.0669(19) Uani d . 1 . . C
    H3A 0.7135 0.7562 1.0342 0.080 Uiso calc R 1 . . H
    H3B 0.7230 0.8930 0.9870 0.080 Uiso calc R 1 . . H
    C4 0.7063(6) 0.7446(7) 0.8936(4) 0.0576(16) Uani d . 1 . . C
    H4A 0.8144 0.7179 0.9085 0.069 Uiso calc R 1 . . H
    H4B 0.6425 0.6671 0.8780 0.069 Uiso calc R 1 . . H
    C5 0.7245(6) 0.7746(7) 0.7357(3) 0.0559(15) Uani d . 1 . . C
    H5A 0.6640 0.6971 0.7131 0.067 Uiso calc R 1 . . H
    H5B 0.8330 0.7496 0.7562 0.067 Uiso calc R 1 . . H
    C6 0.7032(5) 0.8720(7) 0.6565(3) 0.0551(15) Uani d . 1 . . C
    H6A 0.7472 0.9551 0.6813 0.066 Uiso calc R 1 . . H
    H6B 0.7553 0.8427 0.6085 0.066 Uiso calc R 1 . . H
    C7 0.5025(6) 0.9926(5) 0.5506(3) 0.0451(12) Uani d . 1 . . C
    H7 0.5354 1.0735 0.5859 0.054 Uiso calc R 1 . . H
    C8 0.3269(6) 0.9934(6) 0.5136(3) 0.0470(13) Uani d . 1 . . C
    H8 0.2980 1.0689 0.4713 0.056 Uiso calc R 1 . . H
    C9 0.0987(7) 1.0396(10) 0.5677(4) 0.093(3) Uani d . 1 . . C
    H9A 0.0384 0.9602 0.5535 0.112 Uiso calc R 1 . . H
    H9B 0.0743 1.0945 0.5112 0.112 Uiso calc R 1 . . H
    C10 0.0602(9) 1.1072(8) 0.6481(6) 0.083(2) Uani d . 1 . . C
    H10A 0.1235 1.1850 0.6632 0.099 Uiso calc R 1 . . H
    H10B -0.0480 1.1337 0.6302 0.099 Uiso calc R 1 . . H
    C11 0.0582(7) 1.0892(9) 0.8095(5) 0.084(2) Uani d . 1 . . C
    H11A -0.0474 1.1219 0.7950 0.101 Uiso calc R 1 . . H
    H11B 0.1282 1.1626 0.8269 0.101 Uiso calc R 1 . . H
    C12 0.0821(7) 0.9975(11) 0.8906(5) 0.094(3) Uani d . 1 . . C
    H12A 0.0548 1.0388 0.9447 0.113 Uiso calc R 1 . . H
    H12B 0.0167 0.9215 0.8725 0.113 Uiso calc R 1 . . H
    C13 0.5178(8) 0.8317(6) 1.1342(4) 0.0613(17) Uani d . 1 . . C
    H13A 0.6305 0.8295 1.1516 0.074 Uiso calc R 1 . . H
    H13B 0.4845 0.8852 1.1809 0.074 Uiso calc R 1 . . H
    C14 0.4562(9) 0.6948(7) 1.1378(5) 0.072(2) Uani d . 1 . . C
    H14A 0.4981 0.6383 1.0964 0.087 Uiso calc R 1 . . H
    H14B 0.4887 0.6613 1.2026 0.087 Uiso calc R 1 . . H
    C15 0.2812(10) 0.6963(7) 1.1055(6) 0.083(2) Uani d . 1 . . C
    H15A 0.2402 0.7448 1.1515 0.100 Uiso calc R 1 . . H
    H15B 0.2429 0.6077 1.1042 0.100 Uiso calc R 1 . . H
    C16 0.2218(8) 0.7572(7) 1.0064(5) 0.075(2) Uani d . 1 . . C
    H16A 0.2539 0.7045 0.9588 0.090 Uiso calc R 1 . . H
    H16B 0.1092 0.7604 0.9900 0.090 Uiso calc R 1 . . H
    C17 0.2703(6) 0.8711(6) 0.4556(4) 0.0569(14) Uani d . 1 . . C
    H17A 0.2956 0.7948 0.4961 0.068 Uiso calc R 1 . . H
    H17B 0.1584 0.8745 0.4309 0.068 Uiso calc R 1 . . H
    C18 0.3484(7) 0.8623(7) 0.3731(4) 0.0646(16) Uani d . 1 . . C
    H18A 0.3168 0.7822 0.3380 0.077 Uiso calc R 1 . . H
    H18B 0.3142 0.9345 0.3296 0.077 Uiso calc R 1 . . H
    C19 0.5217(7) 0.8651(7) 0.4070(4) 0.0654(17) Uani d . 1 . . C
    H19A 0.5668 0.8644 0.3522 0.078 Uiso calc R 1 . . H
    H19B 0.5572 0.7880 0.4449 0.078 Uiso calc R 1 . . H
    C20 0.5752(7) 0.9850(7) 0.4666(4) 0.0565(15) Uani d . 1 . . C
    H20A 0.5474 1.0619 0.4270 0.068 Uiso calc R 1 . . H
    H20B 0.6874 0.9831 0.4897 0.068 Uiso calc R 1 . . H
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cr1 O7 . 1.582(5) ?
    Cr1 O9 . 1.597(4) ?
    Cr1 O8 . 1.603(4) ?
    Cr1 Cl1 . 2.1960(19) ?
    Cr1 K1 . 3.6673(16) ?
    K1 O1 . 2.922(3) y
    K1 O2 . 2.814(3) y
    K1 O3 . 2.991(3) y
    K1 O4 . 2.749(4) y
    K1 O5 . 2.808(4) y
    K1 O6 . 2.806(4) y
    K1 O7 . 3.315(7) y
    K1 O8 . 2.789(5) y
    K1 C4 . 3.497(5) ?
    O6 C12 . 1.418(7) ?
    O6 C1 . 1.440(7) ?
    O5 C10 . 1.390(8) ?
    O5 C11 . 1.400(7) ?
    O4 C8 . 1.420(6) ?
    O4 C9 . 1.430(6) ?
    O3 C7 . 1.425(6) ?
    O3 C6 . 1.432(5) ?
    O2 C5 . 1.411(6) ?
    O2 C4 . 1.417(6) ?
    O1 C3 . 1.424(6) ?
    O1 C2 . 1.432(6) ?
    C1 C2 . 1.502(7) ?
    C1 C16 . 1.528(9) ?
    C1 H1 . 0.9800 ?
    C2 C13 . 1.522(7) ?
    C2 H2 . 0.9800 ?
    C3 C4 . 1.466(9) ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C5 C6 . 1.494(8) ?
    C5 H5A . 0.9700 ?
    C5 H5B . 0.9700 ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
    C7 C20 . 1.509(6) ?
    C7 C8 . 1.519(7) ?
    C7 H7 . 0.9800 ?
    C8 C17 . 1.524(8) ?
    C8 H8 . 0.9800 ?
    C9 C10 . 1.462(9) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 C12 . 1.474(11) ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C13 C14 . 1.514(9) ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 C15 . 1.509(10) ?
    C14 H14A . 0.9700 ?
    C14 H14B . 0.9700 ?
    C15 C16 . 1.529(10) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 H16A . 0.9700 ?
    C16 H16B . 0.9700 ?
    C17 C18 . 1.519(8) ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    C18 C19 . 1.496(8) ?
    C18 H18A . 0.9700 ?
    C18 H18B . 0.9700 ?
    C19 C20 . 1.509(9) ?
    C19 H19A . 0.9700 ?
    C19 H19B . 0.9700 ?
    C20 H20A . 0.9700 ?
    C20 H20B . 0.9700 ?
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
    O7 Cr1 O9 . . 110.8(3) ?
    O7 Cr1 O8 . . 109.9(3) ?
    O9 Cr1 O8 . . 111.6(2) ?
    O7 Cr1 Cl1 . . 108.81(19) ?
    O9 Cr1 Cl1 . . 106.84(19) ?
    O8 Cr1 Cl1 . . 108.84(19) ?
    O7 Cr1 K1 . . 64.7(2) ?
    O9 Cr1 K1 . . 133.25(18) ?
    O8 Cr1 K1 . . 45.49(18) ?
    Cl1 Cr1 K1 . . 118.80(6) ?
    O4 K1 O8 . . 123.53(14) ?
    O4 K1 O6 . . 116.47(13) ?
    O8 K1 O6 . . 101.29(15) ?
    O4 K1 O5 . . 60.22(11) ?
    O8 K1 O5 . . 117.71(13) ?
    O6 K1 O5 . . 59.75(12) ?
    O4 K1 O2 . . 112.19(11) ?
    O8 K1 O2 . . 87.55(12) ?
    O6 K1 O2 . . 112.23(10) ?
    O5 K1 O2 . . 154.05(12) ?
    O4 K1 O1 . . 157.67(13) ?
    O8 K1 O1 . . 78.40(13) ?
    O6 K1 O1 . . 56.44(11) ?
    O5 K1 O1 . . 116.11(11) ?
    O2 K1 O1 . . 60.38(9) ?
    O4 K1 O3 . . 56.74(10) ?
    O8 K1 O3 . . 100.80(13) ?
    O6 K1 O3 . . 155.88(13) ?
    O5 K1 O3 . . 116.72(11) ?
    O2 K1 O3 . . 59.27(9) ?
    O1 K1 O3 . . 119.62(9) ?
    O4 K1 O7 . . 85.01(12) ?
    O8 K1 O7 . . 49.66(12) ?
    O6 K1 O7 . . 95.07(12) ?
    O5 K1 O7 . . 72.05(13) ?
    O2 K1 O7 . . 133.73(12) ?
    O1 K1 O7 . . 115.68(11) ?
    O3 K1 O7 . . 106.60(11) ?
    O4 K1 C4 . . 134.80(12) ?
    O8 K1 C4 . . 72.47(15) ?
    O6 K1 C4 . . 97.81(12) ?
    O5 K1 C4 . . 155.96(13) ?
    O2 K1 C4 . . 22.83(11) ?
    O1 K1 C4 . . 41.74(11) ?
    O3 K1 C4 . . 79.78(11) ?
    O7 K1 C4 . . 122.11(15) ?
    O4 K1 Cr1 . . 106.40(10) ?
    O8 K1 Cr1 . . 24.20(9) ?
    O6 K1 Cr1 . . 97.47(10) ?
    O5 K1 Cr1 . . 94.95(9) ?
    O2 K1 Cr1 . . 110.87(8) ?
    O1 K1 Cr1 . . 95.77(8) ?
    O3 K1 Cr1 . . 106.65(8) ?
    O7 K1 Cr1 . . 25.55(9) ?
    C4 K1 Cr1 . . 96.66(12) ?
    Cr1 O7 K1 . . 89.8(2) ?
    Cr1 O8 K1 . . 110.3(2) ?
    C12 O6 C1 . . 113.8(4) ?
    C12 O6 K1 . . 114.2(3) ?
    C1 O6 K1 . . 119.4(3) ?
    C10 O5 C11 . . 113.8(6) ?
    C10 O5 K1 . . 115.5(3) ?
    C11 O5 K1 . . 115.5(3) ?
    C8 O4 C9 . . 114.2(4) ?
    C8 O4 K1 . . 123.9(3) ?
    C9 O4 K1 . . 113.5(4) ?
    C7 O3 C6 . . 113.3(4) ?
    C7 O3 K1 . . 114.4(3) ?
    C6 O3 K1 . . 112.4(2) ?
    C5 O2 C4 . . 111.7(4) ?
    C5 O2 K1 . . 110.0(3) ?
    C4 O2 K1 . . 106.8(3) ?
    C3 O1 C2 . . 114.3(4) ?
    C3 O1 K1 . . 113.1(3) ?
    C2 O1 K1 . . 119.5(3) ?
    O6 C1 C2 . . 107.6(4) ?
    O6 C1 C16 . . 113.9(5) ?
    C2 C1 C16 . . 110.9(6) ?
    O6 C1 H1 . . 108.1 ?
    C2 C1 H1 . . 108.1 ?
    C16 C1 H1 . . 108.1 ?
    O1 C2 C1 . . 105.9(4) ?
    O1 C2 C13 . . 113.4(5) ?
    C1 C2 C13 . . 109.8(5) ?
    O1 C2 H2 . . 109.2 ?
    C1 C2 H2 . . 109.2 ?
    C13 C2 H2 . . 109.2 ?
    O1 C3 C4 . . 108.7(5) ?
    O1 C3 H3A . . 109.9 ?
    C4 C3 H3A . . 109.9 ?
    O1 C3 H3B . . 109.9 ?
    C4 C3 H3B . . 109.9 ?
    H3A C3 H3B . . 108.3 ?
    O2 C4 C3 . . 111.2(5) ?
    O2 C4 K1 . . 50.4(2) ?
    C3 C4 K1 . . 86.9(3) ?
    O2 C4 H4A . . 109.4 ?
    C3 C4 H4A . . 109.4 ?
    K1 C4 H4A . . 158.7 ?
    O2 C4 H4B . . 109.4 ?
    C3 C4 H4B . . 109.4 ?
    K1 C4 H4B . . 77.7 ?
    H4A C4 H4B . . 108.0 ?
    O2 C5 C6 . . 109.5(5) ?
    O2 C5 H5A . . 109.8 ?
    C6 C5 H5A . . 109.8 ?
    O2 C5 H5B . . 109.8 ?
    C6 C5 H5B . . 109.8 ?
    H5A C5 H5B . . 108.2 ?
    O3 C6 C5 . . 107.9(4) ?
    O3 C6 H6A . . 110.1 ?
    C5 C6 H6A . . 110.1 ?
    O3 C6 H6B . . 110.1 ?
    C5 C6 H6B . . 110.1 ?
    H6A C6 H6B . . 108.4 ?
    O3 C7 C20 . . 113.8(5) ?
    O3 C7 C8 . . 106.7(4) ?
    C20 C7 C8 . . 108.9(4) ?
    O3 C7 H7 . . 109.1 ?
    C20 C7 H7 . . 109.1 ?
    C8 C7 H7 . . 109.1 ?
    O4 C8 C7 . . 108.0(4) ?
    O4 C8 C17 . . 113.2(4) ?
    C7 C8 C17 . . 111.1(4) ?
    O4 C8 H8 . . 108.1 ?
    C7 C8 H8 . . 108.1 ?
    C17 C8 H8 . . 108.1 ?
    O4 C9 C10 . . 108.5(5) ?
    O4 C9 H9A . . 110.0 ?
    C10 C9 H9A . . 110.0 ?
    O4 C9 H9B . . 110.0 ?
    C10 C9 H9B . . 110.0 ?
    H9A C9 H9B . . 108.4 ?
    O5 C10 C9 . . 111.1(6) ?
    O5 C10 H10A . . 109.4 ?
    C9 C10 H10A . . 109.4 ?
    O5 C10 H10B . . 109.4 ?
    C9 C10 H10B . . 109.4 ?
    H10A C10 H10B . . 108.0 ?
    O5 C11 C12 . . 110.6(7) ?
    O5 C11 H11A . . 109.5 ?
    C12 C11 H11A . . 109.5 ?
    O5 C11 H11B . . 109.5 ?
    C12 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 108.1 ?
    O6 C12 C11 . . 108.3(6) ?
    O6 C12 H12A . . 110.0 ?
    C11 C12 H12A . . 110.0 ?
    O6 C12 H12B . . 110.0 ?
    C11 C12 H12B . . 110.0 ?
    H12A C12 H12B . . 108.4 ?
    C14 C13 C2 . . 112.3(5) ?
    C14 C13 H13A . . 109.1 ?
    C2 C13 H13A . . 109.1 ?
    C14 C13 H13B . . 109.1 ?
    C2 C13 H13B . . 109.1 ?
    H13A C13 H13B . . 107.9 ?
    C15 C14 C13 . . 109.5(6) ?
    C15 C14 H14A . . 109.8 ?
    C13 C14 H14A . . 109.8 ?
    C15 C14 H14B . . 109.8 ?
    C13 C14 H14B . . 109.8 ?
    H14A C14 H14B . . 108.2 ?
    C14 C15 C16 . . 112.5(5) ?
    C14 C15 H15A . . 109.1 ?
    C16 C15 H15A . . 109.1 ?
    C14 C15 H15B . . 109.1 ?
    C16 C15 H15B . . 109.1 ?
    H15A C15 H15B . . 107.8 ?
    C1 C16 C15 . . 109.4(5) ?
    C1 C16 H16A . . 109.8 ?
    C15 C16 H16A . . 109.8 ?
    C1 C16 H16B . . 109.8 ?
    C15 C16 H16B . . 109.8 ?
    H16A C16 H16B . . 108.2 ?
    C18 C17 C8 . . 109.0(5) ?
    C18 C17 H17A . . 109.9 ?
    C8 C17 H17A . . 109.9 ?
    C18 C17 H17B . . 109.9 ?
    C8 C17 H17B . . 109.9 ?
    H17A C17 H17B . . 108.3 ?
    C19 C18 C17 . . 112.1(4) ?
    C19 C18 H18A . . 109.2 ?
    C17 C18 H18A . . 109.2 ?
    C19 C18 H18B . . 109.2 ?
    C17 C18 H18B . . 109.2 ?
    H18A C18 H18B . . 107.9 ?
    C18 C19 C20 . . 110.9(6) ?
    C18 C19 H19A . . 109.5 ?
    C20 C19 H19A . . 109.5 ?
    C18 C19 H19B . . 109.5 ?
    C20 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 108.1 ?
    C19 C20 C7 . . 111.2(5) ?
    C19 C20 H20A . . 109.4 ?
    C7 C20 H20A . . 109.4 ?
    C19 C20 H20B . . 109.4 ?
    C7 C20 H20B . . 109.4 ?
    H20A C20 H20B . . 108.0 ?
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
    O1 C3 C4 O2 . . . . 70.8(7) y
    O6 C1 C2 O1 . . . . -60.5(6) y
    O2 C5 C6 O3 . . . . -71.5(6) y
    O3 C7 C8 O4 . . . . 60.7(5) y
    O4 C9 C10 O5 . . . . -63.2(9) y
    O5 C11 C12 O6 . . . . 64.3(8) y
    O7 Cr1 K1 O4 . . . . -34.3(2) ?
    O9 Cr1 K1 O4 . . . . 61.1(3) ?
    O8 Cr1 K1 O4 . . . . 138.6(3) ?
    Cl1 Cr1 K1 O4 . . . . -132.79(10) ?
    O7 Cr1 K1 O8 . . . . -172.9(3) ?
    O9 Cr1 K1 O8 . . . . -77.5(4) ?
    Cl1 Cr1 K1 O8 . . . . 88.6(3) ?
    O7 Cr1 K1 O6 . . . . 86.1(2) ?
    O9 Cr1 K1 O6 . . . . -178.4(3) ?
    O8 Cr1 K1 O6 . . . . -101.0(3) ?
    Cl1 Cr1 K1 O6 . . . . -12.31(11) ?
    O7 Cr1 K1 O5 . . . . 26.0(2) ?
    O9 Cr1 K1 O5 . . . . 121.5(3) ?
    O8 Cr1 K1 O5 . . . . -161.0(3) ?
    Cl1 Cr1 K1 O5 . . . . -72.41(10) ?
    O7 Cr1 K1 O2 . . . . -156.6(2) ?
    O9 Cr1 K1 O2 . . . . -61.2(3) ?
    O8 Cr1 K1 O2 . . . . 16.3(3) ?
    Cl1 Cr1 K1 O2 . . . . 104.97(9) ?
    O7 Cr1 K1 O1 . . . . 143.0(2) ?
    O9 Cr1 K1 O1 . . . . -121.6(3) ?
    O8 Cr1 K1 O1 . . . . -44.1(3) ?
    Cl1 Cr1 K1 O1 . . . . 44.52(10) ?
    O7 Cr1 K1 O3 . . . . -93.8(2) ?
    O9 Cr1 K1 O3 . . . . 1.7(3) ?
    O8 Cr1 K1 O3 . . . . 79.1(3) ?
    Cl1 Cr1 K1 O3 . . . . 167.79(9) ?
    O9 Cr1 K1 O7 . . . . 95.4(3) ?
    O8 Cr1 K1 O7 . . . . 172.9(3) ?
    Cl1 Cr1 K1 O7 . . . . -98.4(2) ?
    O7 Cr1 K1 C4 . . . . -175.1(2) ?
    O9 Cr1 K1 C4 . . . . -79.6(3) ?
    O8 Cr1 K1 C4 . . . . -2.1(3) ?
    Cl1 Cr1 K1 C4 . . . . 86.50(11) ?
    O9 Cr1 O7 K1 . . . . -129.1(2) ?
    O8 Cr1 O7 K1 . . . . -5.4(2) ?
    Cl1 Cr1 O7 K1 . . . . 113.70(11) ?
    O4 K1 O7 Cr1 . . . . 147.1(2) ?
    O8 K1 O7 Cr1 . . . . 3.80(17) ?
    O6 K1 O7 Cr1 . . . . -96.7(2) ?
    O5 K1 O7 Cr1 . . . . -152.6(2) ?
    O2 K1 O7 Cr1 . . . . 30.9(3) ?
    O1 K1 O7 Cr1 . . . . -41.7(2) ?
    O3 K1 O7 Cr1 . . . . 94.0(2) ?
    C4 K1 O7 Cr1 . . . . 5.8(2) ?
    O7 Cr1 O8 K1 . . . . 6.8(3) ?
    O9 Cr1 O8 K1 . . . . 130.1(3) ?
    Cl1 Cr1 O8 K1 . . . . -112.23(18) ?
    O4 K1 O8 Cr1 . . . . -49.6(3) ?
    O6 K1 O8 Cr1 . . . . 83.1(3) ?
    O5 K1 O8 Cr1 . . . . 21.4(3) ?
    O2 K1 O8 Cr1 . . . . -164.8(2) ?
    O1 K1 O8 Cr1 . . . . 135.0(3) ?
    O3 K1 O8 Cr1 . . . . -106.7(2) ?
    O7 K1 O8 Cr1 . . . . -4.00(18) ?
    C4 K1 O8 Cr1 . . . . 177.8(3) ?
    O4 K1 O6 C12 . . . . 41.8(6) ?
    O8 K1 O6 C12 . . . . -95.0(6) ?
    O5 K1 O6 C12 . . . . 20.7(6) ?
    O2 K1 O6 C12 . . . . 173.1(6) ?
    O1 K1 O6 C12 . . . . -162.7(6) ?
    O3 K1 O6 C12 . . . . 109.0(6) ?
    O7 K1 O6 C12 . . . . -45.1(6) ?
    C4 K1 O6 C12 . . . . -168.5(6) ?
    Cr1 K1 O6 C12 . . . . -70.7(6) ?
    O4 K1 O6 C1 . . . . -178.5(3) ?
    O8 K1 O6 C1 . . . . 44.7(4) ?
    O5 K1 O6 C1 . . . . 160.4(4) ?
    O2 K1 O6 C1 . . . . -47.2(4) ?
    O1 K1 O6 C1 . . . . -23.0(3) ?
    O3 K1 O6 C1 . . . . -111.3(4) ?
    O7 K1 O6 C1 . . . . 94.6(4) ?
    C4 K1 O6 C1 . . . . -28.8(4) ?
    Cr1 K1 O6 C1 . . . . 69.0(4) ?
    O4 K1 O5 C10 . . . . -8.6(5) ?
    O8 K1 O5 C10 . . . . -123.3(5) ?
    O6 K1 O5 C10 . . . . 149.6(5) ?
    O2 K1 O5 C10 . . . . 70.9(5) ?
    O1 K1 O5 C10 . . . . 146.4(5) ?
    O3 K1 O5 C10 . . . . -3.2(5) ?
    O7 K1 O5 C10 . . . . -103.2(5) ?
    C4 K1 O5 C10 . . . . 126.6(5) ?
    Cr1 K1 O5 C10 . . . . -114.7(5) ?
    O4 K1 O5 C11 . . . . -145.0(5) ?
    O8 K1 O5 C11 . . . . 100.3(5) ?
    O6 K1 O5 C11 . . . . 13.2(5) ?
    O2 K1 O5 C11 . . . . -65.4(5) ?
    O1 K1 O5 C11 . . . . 10.1(5) ?
    O3 K1 O5 C11 . . . . -139.6(5) ?
    O7 K1 O5 C11 . . . . 120.5(5) ?
    C4 K1 O5 C11 . . . . -9.7(6) ?
    Cr1 K1 O5 C11 . . . . 109.0(5) ?
    O8 K1 O4 C8 . . . . -65.0(4) ?
    O6 K1 O4 C8 . . . . 168.6(4) ?
    O5 K1 O4 C8 . . . . -170.3(4) ?
    O2 K1 O4 C8 . . . . 37.4(4) ?
    O1 K1 O4 C8 . . . . 103.0(5) ?
    O3 K1 O4 C8 . . . . 15.4(4) ?
    O7 K1 O4 C8 . . . . -98.2(4) ?
    C4 K1 O4 C8 . . . . 33.5(5) ?
    Cr1 K1 O4 C8 . . . . -84.0(4) ?
    O8 K1 O4 C9 . . . . 81.1(5) ?
    O6 K1 O4 C9 . . . . -45.2(5) ?
    O5 K1 O4 C9 . . . . -24.2(5) ?
    O2 K1 O4 C9 . . . . -176.5(5) ?
    O1 K1 O4 C9 . . . . -110.8(5) ?
    O3 K1 O4 C9 . . . . 161.5(5) ?
    O7 K1 O4 C9 . . . . 48.0(5) ?
    C4 K1 O4 C9 . . . . 179.7(5) ?
    Cr1 K1 O4 C9 . . . . 62.1(5) ?
    O4 K1 O3 C7 . . . . 20.2(3) ?
    O8 K1 O3 C7 . . . . 143.4(3) ?
    O6 K1 O3 C7 . . . . -60.6(4) ?
    O5 K1 O3 C7 . . . . 14.6(3) ?
    O2 K1 O3 C7 . . . . -136.1(3) ?
    O1 K1 O3 C7 . . . . -133.9(3) ?
    O7 K1 O3 C7 . . . . 92.5(3) ?
    C4 K1 O3 C7 . . . . -146.9(3) ?
    Cr1 K1 O3 C7 . . . . 119.2(3) ?
    O4 K1 O3 C6 . . . . 151.2(4) ?
    O8 K1 O3 C6 . . . . -85.6(4) ?
    O6 K1 O3 C6 . . . . 70.4(5) ?
    O5 K1 O3 C6 . . . . 145.6(4) ?
    O2 K1 O3 C6 . . . . -5.1(4) ?
    O1 K1 O3 C6 . . . . -2.9(4) ?
    O7 K1 O3 C6 . . . . -136.5(4) ?
    C4 K1 O3 C6 . . . . -15.9(4) ?
    Cr1 K1 O3 C6 . . . . -109.8(4) ?
    O4 K1 O2 C5 . . . . -51.6(4) ?
    O8 K1 O2 C5 . . . . 73.8(3) ?
    O6 K1 O2 C5 . . . . 175.0(3) ?
    O5 K1 O2 C5 . . . . -118.8(4) ?
    O1 K1 O2 C5 . . . . 151.9(4) ?
    O3 K1 O2 C5 . . . . -30.3(3) ?
    O7 K1 O2 C5 . . . . 53.5(4) ?
    C4 K1 O2 C5 . . . . 121.4(5) ?
    Cr1 K1 O2 C5 . . . . 67.2(3) ?
    O4 K1 O2 C4 . . . . -173.0(3) ?
    O8 K1 O2 C4 . . . . -47.5(3) ?
    O6 K1 O2 C4 . . . . 53.7(4) ?
    O5 K1 O2 C4 . . . . 119.9(4) ?
    O1 K1 O2 C4 . . . . 30.5(3) ?
    O3 K1 O2 C4 . . . . -151.6(4) ?
    O7 K1 O2 C4 . . . . -67.9(4) ?
    Cr1 K1 O2 C4 . . . . -54.2(3) ?
    O4 K1 O1 C3 . . . . -73.6(5) ?
    O8 K1 O1 C3 . . . . 96.2(4) ?
    O6 K1 O1 C3 . . . . -151.7(5) ?
    O5 K1 O1 C3 . . . . -148.4(4) ?
    O2 K1 O1 C3 . . . . 2.4(4) ?
    O3 K1 O1 C3 . . . . 0.3(5) ?
    O7 K1 O1 C3 . . . . 129.9(4) ?
    C4 K1 O1 C3 . . . . 19.6(4) ?
    Cr1 K1 O1 C3 . . . . 113.2(4) ?
    O4 K1 O1 C2 . . . . 65.4(4) ?
    O8 K1 O1 C2 . . . . -124.8(3) ?
    O6 K1 O1 C2 . . . . -12.7(3) ?
    O5 K1 O1 C2 . . . . -9.4(4) ?
    O2 K1 O1 C2 . . . . 141.4(4) ?
    O3 K1 O1 C2 . . . . 139.3(3) ?
    O7 K1 O1 C2 . . . . -91.1(3) ?
    C4 K1 O1 C2 . . . . 158.6(4) ?
    Cr1 K1 O1 C2 . . . . -107.8(3) ?
    C12 O6 C1 C2 . . . . -165.3(6) ?
    K1 O6 C1 C2 . . . . 54.8(5) ?
    C12 O6 C1 C16 . . . . 71.2(7) ?
    K1 O6 C1 C16 . . . . -68.6(5) ?
    C3 O1 C2 C1 . . . . -178.8(5) ?
    K1 O1 C2 C1 . . . . 42.7(5) ?
    C3 O1 C2 C13 . . . . -58.3(6) ?
    K1 O1 C2 C13 . . . . 163.2(3) ?
    C16 C1 C2 O1 . . . . 64.8(6) ?
    O6 C1 C2 C13 . . . . 176.7(5) ?
    C16 C1 C2 C13 . . . . -58.0(6) ?
    C2 O1 C3 C4 . . . . -175.5(5) ?
    K1 O1 C3 C4 . . . . -34.3(7) ?
    C5 O2 C4 C3 . . . . 173.1(5) ?
    K1 O2 C4 C3 . . . . -66.7(5) ?
    C5 O2 C4 K1 . . . . -120.3(4) ?
    O1 C3 C4 K1 . . . . 25.7(5) ?
    O4 K1 C4 O2 . . . . 9.2(4) ?
    O8 K1 C4 O2 . . . . 129.4(4) ?
    O6 K1 C4 O2 . . . . -131.2(3) ?
    O5 K1 C4 O2 . . . . -111.3(4) ?
    O1 K1 C4 O2 . . . . -138.5(4) ?
    O3 K1 C4 O2 . . . . 24.5(3) ?
    O7 K1 C4 O2 . . . . 127.8(3) ?
    Cr1 K1 C4 O2 . . . . 130.3(3) ?
    O4 K1 C4 C3 . . . . 130.2(4) ?
    O8 K1 C4 C3 . . . . -109.6(4) ?
    O6 K1 C4 C3 . . . . -10.2(4) ?
    O5 K1 C4 C3 . . . . 9.6(6) ?
    O2 K1 C4 C3 . . . . 121.0(6) ?
    O1 K1 C4 C3 . . . . -17.5(3) ?
    O3 K1 C4 C3 . . . . 145.5(4) ?
    O7 K1 C4 C3 . . . . -111.2(4) ?
    Cr1 K1 C4 C3 . . . . -108.7(4) ?
    C4 O2 C5 C6 . . . . -175.0(4) ?
    K1 O2 C5 C6 . . . . 66.7(5) ?
    C7 O3 C6 C5 . . . . 169.0(4) ?
    K1 O3 C6 C5 . . . . 37.4(5) ?
    C6 O3 C7 C20 . . . . 60.1(5) ?
    K1 O3 C7 C20 . . . . -169.3(3) ?
    C6 O3 C7 C8 . . . . -179.8(4) ?
    K1 O3 C7 C8 . . . . -49.2(4) ?
    C9 O4 C8 C7 . . . . 167.5(6) ?
    K1 O4 C8 C7 . . . . -46.6(6) ?
    C9 O4 C8 C17 . . . . -69.1(7) ?
    K1 O4 C8 C17 . . . . 76.8(5) ?
    C20 C7 C8 O4 . . . . -176.0(5) ?
    O3 C7 C8 C17 . . . . -64.0(5) ?
    C20 C7 C8 C17 . . . . 59.3(6) ?
    C8 O4 C9 C10 . . . . -155.8(6) ?
    K1 O4 C9 C10 . . . . 54.6(8) ?
    C11 O5 C10 C9 . . . . 176.9(6) ?
    K1 O5 C10 C9 . . . . 39.8(7) ?
    C10 O5 C11 C12 . . . . 178.0(6) ?
    K1 O5 C11 C12 . . . . -44.9(6) ?
    C1 O6 C12 C11 . . . . 166.7(6) ?
    K1 O6 C12 C11 . . . . -51.3(8) ?
    O1 C2 C13 C14 . . . . -60.5(7) ?
    C1 C2 C13 C14 . . . . 57.7(7) ?
    C2 C13 C14 C15 . . . . -55.7(7) ?
    C13 C14 C15 C16 . . . . 55.3(7) ?
    O6 C1 C16 C15 . . . . 178.9(5) ?
    C2 C1 C16 C15 . . . . 57.3(6) ?
    C14 C15 C16 C1 . . . . -56.4(7) ?
    O4 C8 C17 C18 . . . . -179.5(4) ?
    C7 C8 C17 C18 . . . . -57.8(6) ?
    C8 C17 C18 C19 . . . . 55.9(7) ?
    C17 C18 C19 C20 . . . . -55.8(7) ?
    C18 C19 C20 C7 . . . . 56.9(6) ?
    O3 C7 C20 C19 . . . . 60.7(6) ?
    C8 C7 C20 C19 . . . . -58.2(7) ?
