##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'maXus'
_journal_date_recd_electronic     2004-03-26
_journal_date_accepted     2004-03-31
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue      5
_journal_page_first     m548
_journal_page_last     m550
_journal_paper_category     EM
_publ_contact_author_name     'Lars Kloo'
_publ_contact_author_address
;
Inorganic Chemistry
Royal Institute of Technology
S-100 44 Stockholm
Sweden
;
_publ_contact_author_email     larsa@inorg.kth.se
_publ_contact_author_fax     '+46(8)790-9349'
_publ_contact_author_phone     '+46(8)790-9343'
_publ_section_title
;
[K(12-crown-4)₂]₂[Cu₄I₆]
;
loop_
    _publ_author_name
    _publ_author_address
    'Heléne Paulsson'
;
Inorganic Chemistry
Royal Institute of Technology
100 44 Stockholm
Sweden
;
    'Andreas Fischer'
;
Inorganic Chemistry
Royal Institute of Technology
100 44 Stockholm
Sweden
;
    'Lars Kloo'
;
Inorganic Chemistry
Royal Institute of Technology
100 44 Stockholm
Sweden
;
data_I
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety     '2C16 H32 K O8 1+, Cu4 I6 2-'
_chemical_formula_sum     'C32 H64 Cu4 I6 K2 O16'
_chemical_formula_iupac     '[K (C16 H32 O8)2]2 [Cu4 I6]'
_chemical_formula_weight     1798.63
_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     14.58590(10)
_cell_length_b     14.63710(10)
_cell_length_c     15.6526(2)
_cell_angle_alpha     67.4428(5)
_cell_angle_beta     69.0664(4)
_cell_angle_gamma     64.1181(4)
_cell_volume     2703.11(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     34261
_cell_measurement_theta_min     4.13
_cell_measurement_theta_max     27.48
_cell_measurement_temperature     150
_exptl_crystal_description     irregular
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     2.210
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1712
_exptl_absorpt_coefficient_mu     5.189
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details
;
(HABITUS; Herrendorf & Bärnighausen, 1997).
;
_exptl_absorpt_correction_T_min     0.463
_exptl_absorpt_correction_T_max     0.745
_exptl_special_details
;
?
;
_diffrn_radiation_type     MoK\a
loop_
    _diffrn_radiation_wavelength
    0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_measurement_device     'Nonius KappaCCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_reflns_number     62318
_diffrn_reflns_av_R_equivalents     0.0336
_diffrn_reflns_av_sigmaI/netI     0.0294
_diffrn_reflns_theta_min     4.13
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_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     12337
_reflns_number_gt     10176
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0381
_refine_ls_R_factor_gt     0.0270
_refine_ls_wR_factor_gt     0.0573
_refine_ls_wR_factor_ref     0.0614
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_restrained_S_all     1.032
_refine_ls_number_reflns     12337
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'w = 1/[σ²(Fo²)+(0.0183P)²+5.5412P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.884
_refine_diff_density_min     -1.677
_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
    'K' 'K' 0.2009 0.2494
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'C' 'C' 0.0033 0.0016
                         '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'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'Nonius KappaCCD'
_computing_cell_refinement
;
HKL SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2001)'
_computing_publication_material     'maXus (Mackay et al., 1997)'
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
    Cu1 0.47688(4) 0.98223(3) 0.09234(3) 0.03212(11) Uani d . 1 . . Cu
    Cu2 0.56173(4) 0.79882(3) 0.18644(4) 0.03470(12) Uani d . 1 . . Cu
    Cu3 0.43845(4) 0.69282(3) 0.30817(4) 0.03554(12) Uani d . 1 . . Cu
    Cu4 0.47587(4) 0.48584(3) 0.59160(3) 0.03046(11) Uani d . 1 . . Cu
    I1 0.388113(17) 0.674660(15) 0.500264(14) 0.01976(5) Uani d . 1 . . I
    I2 0.409845(17) 0.529752(16) 0.302763(15) 0.02082(5) Uani d . 1 . . I
    I3 0.587750(17) 0.956789(16) 0.204946(15) 0.02238(5) Uani d . 1 . . I
    I4 0.616610(17) 0.828106(15) -0.008095(14) 0.02062(5) Uani d . 1 . . I
    I5 0.656526(15) 0.622931(15) 0.290508(14) 0.01738(5) Uani d . 1 . . I
    I6 0.347578(16) 0.866911(15) 0.199857(14) 0.01794(5) Uani d . 1 . . I
    K1 0.87845(6) 0.26627(6) 0.02007(5) 0.02464(16) Uani d . 1 . . K
    C11 1.1070(3) 0.2811(3) -0.1752(3) 0.0280(8) Uani d . 1 . . C
    C12 1.0491(3) 0.3885(3) -0.1573(2) 0.0283(8) Uani d . 1 . . C
    C13 1.0874(3) 0.3586(3) -0.0104(3) 0.0321(8) Uani d . 1 . . C
    C14 1.0429(3) 0.3262(3) 0.0948(3) 0.0355(9) Uani d . 1 . . C
    C15 1.1006(3) 0.1379(3) 0.1309(3) 0.0311(8) Uani d . 1 . . C
    C16 1.0670(3) 0.0546(3) 0.1296(3) 0.0304(8) Uani d . 1 . . C
    C17 1.1260(3) 0.0583(3) -0.0350(3) 0.0340(9) Uani d . 1 . . C
    C18 1.0867(3) 0.1128(3) -0.1245(3) 0.0350(9) Uani d . 1 . . C
    O11 1.00921(19) 0.38374(19) -0.05819(17) 0.0255(5) Uani d . 1 . . O
    O12 1.01417(19) 0.23531(19) 0.12376(17) 0.0275(5) Uani d . 1 . . O
    O13 1.03883(19) 0.07813(18) 0.04301(17) 0.0259(5) Uani d . 1 . . O
    O14 1.03594(19) 0.22495(19) -0.13803(17) 0.0266(5) Uani d . 1 . . O
    C21 0.7201(3) 0.5316(3) -0.0344(3) 0.0320(9) Uani d . 1 . . C
    C22 0.6853(3) 0.5097(3) 0.0733(3) 0.0310(8) Uani d . 1 . . C
    C23 0.7299(3) 0.3705(3) 0.2107(2) 0.0308(8) Uani d . 1 . . C
    C24 0.6659(3) 0.3047(3) 0.2275(3) 0.0322(9) Uani d . 1 . . C
    C25 0.6729(3) 0.1694(3) 0.1752(3) 0.0288(8) Uani d . 1 . . C
    C26 0.6238(3) 0.2309(3) 0.0904(3) 0.0340(9) Uani d . 1 . . C
    C27 0.6663(3) 0.3273(3) -0.0708(3) 0.0321(9) Uani d . 1 . . C
    C28 0.6417(3) 0.4372(3) -0.0635(3) 0.0302(8) Uani d . 1 . . C
    O21 0.7640(2) 0.41800(19) 0.11250(17) 0.0276(5) Uani d . 1 . . O
    O22 0.7307(2) 0.21937(17) 0.18654(16) 0.0260(5) Uani d . 1 . . O
    O23 0.7043(2) 0.24662(19) 0.00826(17) 0.0289(6) Uani d . 1 . . O
    O24 0.7359(2) 0.44568(19) -0.06682(17) 0.0285(6) Uani d . 1 . . O
    K2 0.11831(6) 0.22973(6) 0.48454(5) 0.02650(16) Uani d . 1 . . K
    C31 0.3518(3) 0.0376(3) 0.5669(3) 0.0342(9) Uani d . 1 . . C
    C32 0.2927(4) -0.0246(3) 0.5681(3) 0.0368(9) Uani d . 1 . . C
    C33 0.3126(3) 0.0022(3) 0.4027(3) 0.0325(9) Uani d . 1 . . C
    C34 0.2645(3) 0.0823(3) 0.3223(3) 0.0316(9) Uani d . 1 . . C
    C35 0.3355(3) 0.2173(3) 0.2773(3) 0.0367(9) Uani d . 1 . . C
    C36 0.3128(4) 0.3165(3) 0.3009(3) 0.0369(9) Uani d . 1 . . C
    C37 0.3715(3) 0.2544(3) 0.4442(3) 0.0394(10) Uani d . 1 . . C
    C38 0.3336(4) 0.2139(3) 0.5493(3) 0.0404(10) Uani d . 1 . . C
    O31 0.2431(2) 0.02166(19) 0.48992(16) 0.0271(5) Uani d . 1 . . O
    O32 0.2441(2) 0.18831(18) 0.31830(17) 0.0264(5) Uani d . 1 . . O
    O33 0.2846(2) 0.30373(18) 0.40119(17) 0.0278(5) Uani d . 1 . . O
    O34 0.2827(2) 0.14026(19) 0.57268(17) 0.0286(5) Uani d . 1 . . O
    C41 -0.0812(3) 0.3261(3) 0.6667(2) 0.0308(8) Uani d . 1 . . C
    C42 -0.1146(3) 0.2381(3) 0.6766(3) 0.0305(8) Uani d . 1 . . C
    C43 -0.0511(3) 0.0877(3) 0.6168(3) 0.0279(8) Uani d . 1 . . C
    C44 -0.0919(3) 0.1341(3) 0.5276(3) 0.0292(8) Uani d . 1 . . C
    C45 -0.0491(4) 0.2343(3) 0.3665(3) 0.0351(9) Uani d . 1 . . C
    C46 -0.1034(3) 0.3466(3) 0.3731(3) 0.0346(9) Uani d . 1 . . C
    C47 -0.0782(3) 0.4726(3) 0.4159(3) 0.0290(8) Uani d . 1 . . C
    C48 -0.1255(3) 0.4497(3) 0.5214(3) 0.0296(8) Uani d . 1 . . C
    O41 -0.02552(19) 0.15975(18) 0.63709(17) 0.0255(5) Uani d . 1 . . O
    O42 -0.01199(19) 0.16256(18) 0.44931(16) 0.0259(5) Uani d . 1 . . O
    O43 -0.03058(19) 0.38011(19) 0.38279(17) 0.0259(5) Uani d . 1 . . O
    O44 -0.04389(19) 0.37664(19) 0.56947(16) 0.0254(5) Uani d . 1 . . O
    H11A 1.1639 0.2432 -0.1435 0.034 Uiso d R 1 . . H
    H11B 1.1339 0.2878 -0.2421 0.034 Uiso d R 1 . . H
    H12A 0.9918 0.4233 -0.1883 0.034 Uiso d R 1 . . H
    H12B 1.0963 0.4272 -0.1854 0.034 Uiso d R 1 . . H
    H13A 1.1478 0.3014 -0.0290 0.039 Uiso d R 1 . . H
    H13B 1.1066 0.4194 -0.0276 0.039 Uiso d R 1 . . H
    H14A 0.9820 0.3845 0.1107 0.043 Uiso d R 1 . . H
    H14B 1.0946 0.3120 0.1270 0.043 Uiso d R 1 . . H
    H15A 1.1580 0.1465 0.0778 0.037 Uiso d R 1 . . H
    H15B 1.1215 0.1189 0.1889 0.037 Uiso d R 1 . . H
    H16A 1.0073 0.0508 0.1814 0.037 Uiso d R 1 . . H
    H16B 1.1233 -0.0119 0.1388 0.037 Uiso d R 1 . . H
    H17A 1.1758 0.0858 -0.0370 0.041 Uiso d R 1 . . H
    H17B 1.1584 -0.0163 -0.0278 0.041 Uiso d R 1 . . H
    H18A 1.0384 0.0830 -0.1219 0.042 Uiso d R 1 . . H
    H18B 1.1456 0.0998 -0.1770 0.042 Uiso d R 1 . . H
    H21A 0.7849 0.5438 -0.0533 0.038 Uiso d R 1 . . H
    H21B 0.6682 0.5939 -0.0622 0.038 Uiso d R 1 . . H
    H22A 0.6203 0.4971 0.0953 0.037 Uiso d R 1 . . H
    H22B 0.6771 0.5676 0.0934 0.037 Uiso d R 1 . . H
    H23A 0.7900 0.3248 0.2372 0.037 Uiso d R 1 . . H
    H23B 0.6882 0.4246 0.2431 0.037 Uiso d R 1 . . H
    H24A 0.6083 0.3472 0.1970 0.039 Uiso d R 1 . . H
    H24B 0.6397 0.2780 0.2942 0.039 Uiso d R 1 . . H
    H25A 0.7192 0.1014 0.1660 0.035 Uiso d R 1 . . H
    H25B 0.6181 0.1610 0.2310 0.035 Uiso d R 1 . . H
    H26A 0.5735 0.2979 0.0992 0.041 Uiso d R 1 . . H
    H26B 0.5899 0.1923 0.0824 0.041 Uiso d R 1 . . H
    H27A 0.7177 0.3177 -0.1286 0.039 Uiso d R 1 . . H
    H27B 0.6032 0.3230 -0.0726 0.039 Uiso d R 1 . . H
    H28A 0.5926 0.4471 -0.0046 0.036 Uiso d R 1 . . H
    H28B 0.6127 0.4903 -0.1156 0.036 Uiso d R 1 . . H
    H31A 0.4044 0.0424 0.5087 0.041 Uiso d R 1 . . H
    H31B 0.3846 0.0036 0.6198 0.041 Uiso d R 1 . . H
    H32A 0.2400 -0.0269 0.6263 0.044 Uiso d R 1 . . H
    H32B 0.3400 -0.0950 0.5670 0.044 Uiso d R 1 . . H
    H33A 0.3776 0.0083 0.3969 0.039 Uiso d R 1 . . H
    H33B 0.3250 -0.0677 0.4023 0.039 Uiso d R 1 . . H
    H34A 0.1997 0.0743 0.3305 0.038 Uiso d R 1 . . H
    H34B 0.3110 0.0674 0.2641 0.038 Uiso d R 1 . . H
    H35A 0.3925 0.1615 0.3036 0.044 Uiso d R 1 . . H
    H35B 0.3530 0.2283 0.2098 0.044 Uiso d R 1 . . H
    H36A 0.2561 0.3708 0.2732 0.044 Uiso d R 1 . . H
    H36B 0.3740 0.3363 0.2735 0.044 Uiso d R 1 . . H
    H37A 0.4216 0.1969 0.4182 0.047 Uiso d R 1 . . H
    H37B 0.4031 0.3050 0.4313 0.047 Uiso d R 1 . . H
    H38A 0.2858 0.2733 0.5737 0.049 Uiso d R 1 . . H
    H38B 0.3931 0.1799 0.5773 0.049 Uiso d R 1 . . H
    H41A -0.0260 0.2964 0.6996 0.037 Uiso d R 1 . . H
    H41B -0.1398 0.3770 0.6959 0.037 Uiso d R 1 . . H
    H42A -0.1680 0.2648 0.6422 0.037 Uiso d R 1 . . H
    H42B -0.1408 0.2069 0.7422 0.037 Uiso d R 1 . . H
    H43A 0.0105 0.0270 0.6085 0.033 Uiso d R 1 . . H
    H43B -0.1038 0.0662 0.6689 0.033 Uiso d R 1 . . H
    H44A -0.1530 0.1960 0.5329 0.035 Uiso d R 1 . . H
    H44B -0.1089 0.0836 0.5169 0.035 Uiso d R 1 . . H
    H45A 0.0092 0.2334 0.3125 0.042 Uiso d R 1 . . H
    H45B -0.0973 0.2131 0.3565 0.042 Uiso d R 1 . . H
    H46A -0.1604 0.3497 0.4282 0.041 Uiso d R 1 . . H
    H46B -0.1296 0.3924 0.3174 0.041 Uiso d R 1 . . H
    H47A -0.0263 0.5026 0.4032 0.035 Uiso d R 1 . . H
    H47B -0.1327 0.5230 0.3834 0.035 Uiso d R 1 . . H
    H48A -0.1778 0.4193 0.5367 0.036 Uiso d R 1 . . H
    H48B -0.1566 0.5133 0.5413 0.036 Uiso d 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
    Cu1 Cu2 . 2.5053(6) n
    Cu1 I4 2_675 2.5449(5) y
    Cu1 Cu1 2_675 2.6156(9) n
    Cu1 I3 . 2.6207(5) y
    Cu1 I6 . 2.7514(5) y
    Cu1 I4 . 2.8516(5) y
    Cu2 I5 . 2.5451(5) y
    Cu2 I3 . 2.6330(5) y
    Cu2 Cu3 . 2.6439(7) n
    Cu2 I4 . 2.7665(6) y
    Cu2 I6 . 2.7871(5) y
    Cu3 Cu4 2_666 2.5024(6) n
    Cu3 I6 . 2.5431(5) y
    Cu3 I2 . 2.6320(5) y
    Cu3 I1 . 2.7624(6) y
    Cu3 I5 . 2.8264(6) y
    Cu4 Cu3 2_666 2.5024(6) n
    Cu4 I1 . 2.5511(5) y
    Cu4 Cu4 2_666 2.6059(9) n
    Cu4 I2 2_666 2.6293(5) y
    Cu4 I5 2_666 2.7483(5) y
    Cu4 I1 2_666 2.8296(5) y
    I1 Cu4 2_666 2.8296(5) n
    I2 Cu4 2_666 2.6293(5) n
    I4 Cu1 2_675 2.5450(5) n
    I5 Cu4 2_666 2.7483(5) n
    K1 O21 . 2.705(2) y
    K1 O13 . 2.721(2) y
    K1 O23 . 2.754(3) y
    K1 O24 . 2.754(3) y
    K1 O14 . 2.764(2) y
    K1 O11 . 2.770(2) y
    K1 O12 . 2.776(3) y
    K1 O22 . 2.795(3) y
    K1 C23 . 3.451(4) n
    K1 C16 . 3.458(4) n
    K1 C27 . 3.487(4) n
    K1 C21 . 3.490(4) n
    C11 O14 . 1.426(4) n
    C11 C12 . 1.508(5) n
    C12 O11 . 1.434(4) n
    C13 O11 . 1.424(4) n
    C13 C14 . 1.505(5) n
    C14 O12 . 1.428(4) n
    C15 O12 . 1.430(4) n
    C15 C16 . 1.510(5) n
    C16 O13 . 1.428(4) n
    C17 O13 . 1.426(4) n
    C17 C18 . 1.498(6) n
    C18 O14 . 1.440(4) n
    C21 O24 . 1.429(4) n
    C21 C22 . 1.524(5) n
    C22 O21 . 1.421(4) n
    C23 O21 . 1.424(4) n
    C23 C24 . 1.511(5) n
    C24 O22 . 1.419(4) n
    C25 O22 . 1.421(4) n
    C25 C26 . 1.512(5) n
    C26 O23 . 1.420(4) n
    C27 O23 . 1.426(4) n
    C27 C28 . 1.530(5) n
    C28 O24 . 1.414(4) n
    K2 O32 . 2.708(2) y
    K2 O44 . 2.737(2) y
    K2 O41 . 2.752(2) y
    K2 O34 . 2.757(3) y
    K2 O31 . 2.769(3) y
    K2 O42 . 2.771(3) y
    K2 O33 . 2.775(3) y
    K2 O43 . 2.776(3) y
    K2 C34 . 3.459(4) n
    K2 C41 . 3.487(4) n
    K2 C43 . 3.499(4) n
    K2 C45 . 3.517(4) n
    C31 O34 . 1.414(4) n
    C31 C32 . 1.494(5) n
    C32 O31 . 1.431(4) n
    C33 O31 . 1.425(4) n
    C33 C34 . 1.493(5) n
    C34 O32 . 1.426(4) n
    C35 O32 . 1.429(5) n
    C35 C36 . 1.503(5) n
    C36 O33 . 1.432(4) n
    C37 O33 . 1.421(5) n
    C37 C38 . 1.500(6) n
    C38 O34 . 1.432(4) n
    C41 O44 . 1.434(4) n
    C41 C42 . 1.503(5) n
    C42 O41 . 1.434(4) n
    C43 O41 . 1.427(4) n
    C43 C44 . 1.509(5) n
    C44 O42 . 1.430(4) n
    C45 O42 . 1.428(4) n
    C45 C46 . 1.508(5) n
    C46 O43 . 1.421(4) n
    C47 O43 . 1.429(4) n
    C47 C48 . 1.510(5) n
    C48 O44 . 1.428(4) n
    C11 H11A . 0.9600 n
    C11 H11B . 0.9600 n
    C12 H12A . 0.9600 n
    C12 H12B . 0.9600 n
    C13 H13A . 0.9601 n
    C13 H13B . 0.9599 n
    C14 H14A . 0.9599 n
    C14 H14B . 0.9600 n
    C15 H15A . 0.9600 n
    C15 H15B . 0.9600 n
    C16 H16A . 0.9600 n
    C16 H16B . 0.9600 n
    C17 H17A . 0.9600 n
    C17 H17B . 0.9599 n
    C18 H18A . 0.9599 n
    C18 H18B . 0.9599 n
    C21 H21A . 0.9600 n
    C21 H21B . 0.9600 n
    C22 H22A . 0.9599 n
    C22 H22B . 0.9599 n
    C23 H23A . 0.9599 n
    C23 H23B . 0.9599 n
    C24 H24A . 0.9600 n
    C24 H24B . 0.9600 n
    C25 H25A . 0.9599 n
    C25 H25B . 0.9600 n
    C26 H26A . 0.9600 n
    C26 H26B . 0.9600 n
    C27 H27A . 0.9599 n
    C27 H27B . 0.9601 n
    C28 H28A . 0.9600 n
    C28 H28B . 0.9601 n
    C31 H31A . 0.9600 n
    C31 H31B . 0.9600 n
    C32 H32A . 0.9600 n
    C32 H32B . 0.9599 n
    C33 H33A . 0.9600 n
    C33 H33B . 0.9601 n
    C34 H34A . 0.9601 n
    C34 H34B . 0.9600 n
    C35 H35A . 0.9600 n
    C35 H35B . 0.9601 n
    C36 H36A . 0.9600 n
    C36 H36B . 0.9600 n
    C37 H37A . 0.9599 n
    C37 H37B . 0.9601 n
    C38 H38A . 0.9600 n
    C38 H38B . 0.9600 n
    C41 H41A . 0.9599 n
    C41 H41B . 0.9600 n
    C42 H42A . 0.9599 n
    C42 H42B . 0.9601 n
    C43 H43A . 0.9599 n
    C43 H43B . 0.9600 n
    C44 H44A . 0.9599 n
    C44 H44B . 0.9600 n
    C45 H45A . 0.9600 n
    C45 H45B . 0.9601 n
    C46 H46A . 0.9599 n
    C46 H46B . 0.9600 n
    C47 H47A . 0.9600 n
    C47 H47B . 0.9601 n
    C48 H48A . 0.9600 n
    C48 H48B . 0.9600 n
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
    Cu2 Cu1 I4 . 2_675 175.85(3) n
    Cu2 Cu1 Cu1 . 2_675 117.07(3) n
    I4 Cu1 Cu1 2_675 2_675 67.070(18) n
    Cu2 Cu1 I3 . . 61.768(15) n
    I4 Cu1 I3 2_675 . 116.131(18) n
    Cu1 Cu1 I3 2_675 . 130.17(3) n
    Cu2 Cu1 I6 . . 63.837(16) n
    I4 Cu1 I6 2_675 . 114.459(19) n
    Cu1 Cu1 I6 2_675 . 118.00(3) n
    I3 Cu1 I6 . . 105.582(17) n
    Cu2 Cu1 I4 . . 61.787(16) n
    I4 Cu1 I4 2_675 . 122.351(18) n
    Cu1 Cu1 I4 2_675 . 55.281(17) n
    I3 Cu1 I4 . . 101.458(17) n
    I6 Cu1 I4 . . 93.507(14) n
    Cu1 Cu2 I5 . . 172.85(2) n
    Cu1 Cu2 I3 . . 61.272(15) n
    I5 Cu2 I3 . . 111.575(18) n
    Cu1 Cu2 Cu3 . . 117.64(2) n
    I5 Cu2 Cu3 . . 65.974(16) n
    I3 Cu2 Cu3 . . 127.11(2) n
    Cu1 Cu2 I4 . . 65.273(16) n
    I5 Cu2 I4 . . 118.52(2) n
    I3 Cu2 I4 . . 103.425(17) n
    Cu3 Cu2 I4 . . 124.65(2) n
    Cu1 Cu2 I6 . . 62.380(16) n
    I5 Cu2 I6 . . 121.723(19) n
    I3 Cu2 I6 . . 104.243(17) n
    Cu3 Cu2 I6 . . 55.766(15) n
    I4 Cu2 I6 . . 94.612(16) n
    Cu4 Cu3 I6 2_666 . 175.33(2) n
    Cu4 Cu3 I2 2_666 . 61.544(15) n
    I6 Cu3 I2 . . 113.848(19) n
    Cu4 Cu3 Cu2 2_666 . 117.00(3) n
    I6 Cu3 Cu2 . . 64.971(15) n
    I2 Cu3 Cu2 . . 130.55(3) n
    Cu4 Cu3 I1 2_666 . 64.802(16) n
    I6 Cu3 I1 . . 118.31(2) n
    I2 Cu3 I1 . . 103.286(17) n
    Cu2 Cu3 I1 . . 120.91(2) n
    Cu4 Cu3 I5 2_666 . 61.742(16) n
    I6 Cu3 I5 . . 120.286(19) n
    I2 Cu3 I5 . . 103.675(17) n
    Cu2 Cu3 I5 . . 55.332(15) n
    I1 Cu3 I5 . . 94.392(15) n
    Cu3 Cu4 I1 2_666 . 174.98(2) n
    Cu3 Cu4 Cu4 2_666 2_666 117.79(3) n
    I1 Cu4 Cu4 . 2_666 66.546(17) n
    Cu3 Cu4 I2 2_666 2_666 61.654(15) n
    I1 Cu4 I2 . 2_666 113.920(18) n
    Cu4 Cu4 I2 2_666 2_666 127.91(3) n
    Cu3 Cu4 I5 2_666 2_666 64.938(16) n
    I1 Cu4 I5 . 2_666 115.647(19) n
    Cu4 Cu4 I5 2_666 2_666 120.75(3) n
    I2 Cu4 I5 2_666 2_666 105.932(16) n
    Cu3 Cu4 I1 2_666 2_666 62.047(16) n
    I1 Cu4 I1 . 2_666 122.346(17) n
    Cu4 Cu4 I1 2_666 2_666 55.800(17) n
    I2 Cu4 I1 2_666 2_666 101.552(17) n
    I5 Cu4 I1 2_666 2_666 94.628(14) n
    Cu4 I1 Cu3 . . 110.755(16) n
    Cu4 I1 Cu4 . 2_666 57.654(17) n
    Cu3 I1 Cu4 . 2_666 53.151(13) n
    Cu4 I2 Cu3 2_666 . 56.801(14) n
    Cu1 I3 Cu2 . . 56.961(14) n
    Cu1 I4 Cu2 2_675 . 110.588(16) n
    Cu1 I4 Cu1 2_675 . 57.649(18) n
    Cu2 I4 Cu1 . . 52.940(13) n
    Cu2 I5 Cu4 . 2_666 111.948(16) n
    Cu2 I5 Cu3 . . 58.693(16) n
    Cu4 I5 Cu3 2_666 . 53.323(13) n
    Cu3 I6 Cu1 . . 112.588(17) n
    Cu3 I6 Cu2 . . 59.263(16) n
    Cu1 I6 Cu2 . . 53.783(14) n
    O21 K1 O13 . . 137.84(8) n
    O21 K1 O23 . . 93.37(8) n
    O13 K1 O23 . . 111.79(8) n
    O21 K1 O24 . . 62.48(7) n
    O13 K1 O24 . . 159.29(8) n
    O23 K1 O24 . . 62.83(7) n
    O21 K1 O14 . . 141.76(8) n
    O13 K1 O14 . . 62.02(7) n
    O23 K1 O14 . . 108.47(8) n
    O24 K1 O14 . . 99.62(7) n
    O21 K1 O11 . . 81.67(7) n
    O13 K1 O11 . . 93.79(7) n
    O23 K1 O11 . . 145.15(8) n
    O24 K1 O11 . . 84.78(7) n
    O14 K1 O11 . . 62.35(7) n
    O21 K1 O12 . . 78.69(8) n
    O13 K1 O12 . . 62.80(7) n
    O23 K1 O12 . . 151.13(8) n
    O24 K1 O12 . . 132.14(7) n
    O14 K1 O12 . . 94.01(8) n
    O11 K1 O12 . . 61.75(7) n
    O21 K1 O22 . . 63.06(7) n
    O13 K1 O22 . . 99.62(7) n
    O23 K1 O22 . . 60.75(7) n
    O24 K1 O22 . . 94.61(7) n
    O14 K1 O22 . . 155.18(7) n
    O11 K1 O22 . . 139.78(7) n
    O12 K1 O22 . . 91.33(7) n
    O21 K1 C23 . . 22.90(8) n
    O13 K1 C23 . . 120.46(8) n
    O23 K1 C23 . . 89.45(9) n
    O24 K1 C23 . . 80.13(8) n
    O14 K1 C23 . . 159.89(9) n
    O11 K1 C23 . . 97.74(8) n
    O12 K1 C23 . . 72.41(9) n
    O22 K1 C23 . . 43.17(8) n
    O21 K1 C16 . . 114.83(9) n
    O13 K1 C16 . . 23.01(8) n
    O23 K1 C16 . . 121.87(8) n
    O24 K1 C16 . . 175.17(8) n
    O14 K1 C16 . . 80.16(8) n
    O11 K1 C16 . . 90.88(8) n
    O12 K1 C16 . . 43.27(8) n
    O22 K1 C16 . . 87.32(8) n
    C23 K1 C16 . . 98.40(9) n
    O21 K1 C27 . . 90.15(9) n
    O13 K1 C27 . . 125.72(8) n
    O23 K1 C27 . . 22.75(8) n
    O24 K1 C27 . . 43.03(8) n
    O14 K1 C27 . . 98.14(9) n
    O11 K1 C27 . . 122.41(8) n
    O12 K1 C27 . . 167.59(9) n
    O22 K1 C27 . . 78.65(8) n
    C23 K1 C27 . . 95.20(10) n
    C16 K1 C27 . . 141.80(9) n
    O21 K1 C21 . . 42.85(8) n
    O13 K1 C21 . . 166.57(9) n
    O23 K1 C21 . . 80.18(8) n
    O24 K1 C21 . . 22.79(8) n
    O14 K1 C21 . . 109.29(8) n
    O11 K1 C21 . . 72.81(8) n
    O12 K1 C21 . . 109.80(8) n
    O22 K1 C21 . . 91.52(8) n
    C23 K1 C21 . . 63.82(9) n
    C16 K1 C21 . . 152.95(9) n
    C27 K1 C21 . . 63.70(9) n
    O14 C11 C12 . . 108.4(3) n
    O11 C12 C11 . . 113.0(3) n
    O11 C12 K1 . . 48.68(15) n
    C11 C12 K1 . . 83.62(19) n
    O11 C13 C14 . . 108.0(3) n
    O12 C14 C13 . . 113.0(3) n
    O12 C14 K1 . . 47.33(16) n
    C13 C14 K1 . . 82.6(2) n
    O12 C15 C16 . . 108.4(3) n
    O13 C16 C15 . . 112.5(3) n
    O13 C16 K1 . . 48.13(15) n
    C15 C16 K1 . . 84.6(2) n
    O13 C17 C18 . . 108.1(3) n
    O14 C18 C17 . . 112.6(3) n
    O14 C18 K1 . . 47.48(15) n
    C17 C18 K1 . . 82.2(2) n
    C13 O11 C12 . . 113.6(3) n
    C13 O11 K1 . . 118.0(2) n
    C12 O11 K1 . . 108.44(19) n
    C14 O12 C15 . . 114.0(3) n
    C14 O12 K1 . . 110.5(2) n
    C15 O12 K1 . . 116.1(2) n
    C17 O13 C16 . . 114.1(3) n
    C17 O13 K1 . . 119.4(2) n
    C16 O13 K1 . . 108.86(19) n
    C11 O14 C18 . . 113.7(3) n
    C11 O14 K1 . . 117.73(19) n
    C18 O14 K1 . . 109.95(19) n
    O24 C21 C22 . . 112.8(3) n
    O24 C21 K1 . . 48.27(16) n
    C22 C21 K1 . . 82.8(2) n
    O21 C22 C21 . . 107.6(3) n
    O21 C23 C24 . . 112.7(3) n
    O21 C23 K1 . . 47.64(15) n
    C24 C23 K1 . . 84.27(19) n
    O22 C24 C23 . . 108.4(3) n
    O22 C25 C26 . . 112.8(3) n
    O23 C26 C25 . . 108.3(3) n
    O23 C27 C28 . . 111.7(3) n
    O23 C27 K1 . . 48.33(16) n
    C28 C27 K1 . . 82.3(2) n
    O24 C28 C27 . . 108.4(3) n
    C22 O21 C23 . . 113.7(3) n
    C22 O21 K1 . . 119.87(19) n
    C23 O21 K1 . . 109.45(19) n
    C24 O22 C25 . . 112.9(3) n
    C24 O22 K1 . . 114.79(19) n
    C25 O22 K1 . . 111.63(19) n
    C26 O23 C27 . . 113.4(3) n
    C26 O23 K1 . . 120.8(2) n
    C27 O23 K1 . . 108.9(2) n
    C28 O24 C21 . . 113.5(3) n
    C28 O24 K1 . . 116.62(19) n
    C21 O24 K1 . . 108.9(2) n
    O32 K2 O44 . . 145.93(8) n
    O32 K2 O41 . . 140.19(8) n
    O44 K2 O41 . . 62.69(7) n
    O32 K2 O34 . . 93.22(8) n
    O44 K2 O34 . . 110.22(7) n
    O41 K2 O34 . . 97.55(8) n
    O32 K2 O31 . . 62.79(7) n
    O44 K2 O31 . . 150.23(8) n
    O41 K2 O31 . . 88.92(7) n
    O34 K2 O31 . . 62.24(7) n
    O32 K2 O42 . . 84.08(7) n
    O44 K2 O42 . . 93.87(7) n
    O41 K2 O42 . . 62.38(7) n
    O34 K2 O42 . . 137.40(8) n
    O31 K2 O42 . . 79.26(7) n
    O32 K2 O33 . . 62.02(7) n
    O44 K2 O33 . . 107.26(7) n
    O41 K2 O33 . . 153.53(8) n
    O34 K2 O33 . . 61.53(7) n
    O31 K2 O33 . . 94.28(7) n
    O42 K2 O33 . . 144.00(7) n
    O32 K2 O43 . . 87.63(7) n
    O44 K2 O43 . . 62.02(7) n
    O41 K2 O43 . . 94.23(7) n
    O34 K2 O43 . . 160.41(8) n
    O31 K2 O43 . . 133.83(7) n
    O42 K2 O43 . . 62.16(7) n
    O33 K2 O43 . . 102.23(7) n
    O32 K2 C34 . . 22.85(8) n
    O44 K2 C34 . . 159.43(9) n
    O41 K2 C34 . . 118.62(8) n
    O34 K2 C34 . . 90.20(9) n
    O31 K2 C34 . . 43.06(8) n
    O42 K2 C34 . . 71.37(9) n
    O33 K2 C34 . . 79.80(8) n
    O43 K2 C34 . . 97.84(8) n
    O32 K2 C41 . . 167.26(9) n
    O44 K2 C41 . . 22.82(8) n
    O41 K2 C41 . . 42.89(8) n
    O34 K2 C41 . . 98.55(9) n
    O31 K2 C41 . . 127.52(8) n
    O42 K2 C41 . . 90.50(8) n
    O33 K2 C41 . . 119.92(8) n
    O43 K2 C41 . . 79.65(8) n
    C34 K2 C41 . . 160.27(9) n
    O32 K2 C43 . . 117.83(8) n
    O44 K2 C43 . . 79.90(8) n
    O41 K2 C43 . . 22.61(7) n
    O34 K2 C43 . . 106.20(8) n
    O31 K2 C43 . . 75.49(8) n
    O42 K2 C43 . . 42.72(8) n
    O33 K2 C43 . . 167.14(8) n
    O43 K2 C43 . . 90.55(8) n
    C34 K2 C43 . . 97.19(9) n
    C41 K2 C43 . . 63.42(8) n
    O32 K2 C45 . . 75.34(9) n
    O44 K2 C45 . . 89.91(9) n
    O41 K2 C45 . . 79.52(9) n
    O34 K2 C45 . . 155.85(8) n
    O31 K2 C45 . . 93.65(8) n
    O42 K2 C45 . . 22.49(8) n
    O33 K2 C45 . . 126.34(9) n
    O43 K2 C45 . . 42.43(8) n
    C34 K2 C45 . . 70.92(10) n
    C41 K2 C45 . . 95.38(10) n
    C43 K2 C45 . . 63.13(9) n
    O34 C31 C32 . . 109.8(3) n
    O31 C32 C31 . . 112.6(3) n
    O31 C32 K2 . . 47.65(16) n
    C31 C32 K2 . . 81.9(2) n
    O31 C33 C34 . . 108.9(3) n
    O32 C34 C33 . . 113.6(3) n
    O32 C34 K2 . . 47.50(15) n
    C33 C34 K2 . . 84.5(2) n
    O32 C35 C36 . . 108.3(3) n
    O33 C36 C35 . . 112.4(3) n
    O33 C36 K2 . . 47.78(17) n
    C35 C36 K2 . . 81.9(2) n
    O33 C37 C38 . . 108.8(3) n
    O34 C38 C37 . . 112.7(3) n
    O34 C38 K2 . . 47.20(17) n
    C37 C38 K2 . . 83.7(2) n
    C33 O31 C32 . . 113.8(3) n
    C33 O31 K2 . . 116.36(19) n
    C32 O31 K2 . . 109.9(2) n
    C34 O32 C35 . . 113.0(3) n
    C34 O32 K2 . . 109.6(2) n
    C35 O32 K2 . . 119.6(2) n
    C37 O33 C36 . . 114.0(3) n
    C37 O33 K2 . . 118.5(2) n
    C36 O33 K2 . . 109.8(2) n
    C31 O34 C38 . . 114.3(3) n
    C31 O34 K2 . . 117.2(2) n
    C38 O34 K2 . . 110.4(2) n
    O44 C41 C42 . . 112.6(3) n
    O44 C41 K2 . . 47.76(15) n
    C42 C41 K2 . . 83.41(19) n
    O41 C42 C41 . . 108.4(3) n
    O41 C43 C44 . . 113.1(3) n
    O41 C43 K2 . . 47.82(15) n
    C44 C43 K2 . . 83.7(2) n
    O42 C44 C43 . . 108.3(3) n
    O42 C45 C46 . . 113.0(3) n
    O42 C45 K2 . . 47.94(16) n
    C46 C45 K2 . . 82.9(2) n
    O43 C46 C45 . . 108.6(3) n
    O43 C47 C48 . . 112.6(3) n
    O43 C47 K2 . . 48.09(16) n
    C48 C47 K2 . . 82.7(2) n
    O44 C48 C47 . . 108.1(3) n
    C43 O41 C42 . . 114.1(3) n
    C43 O41 K2 . . 109.57(19) n
    C42 O41 K2 . . 117.05(19) n
    C45 O42 C44 . . 114.0(3) n
    C45 O42 K2 . . 109.6(2) n
    C44 O42 K2 . . 117.25(19) n
    C46 O43 C47 . . 113.7(3) n
    C46 O43 K2 . . 117.3(2) n
    C47 O43 K2 . . 109.4(2) n
    C48 O44 C41 . . 113.6(3) n
    C48 O44 K2 . . 118.91(19) n
    C41 O44 K2 . . 109.4(2) n
    O14 C11 H11A . . 109.4 n
    C12 C11 H11A . . 109.7 n
    O14 C11 H11B . . 109.6 n
    C12 C11 H11B . . 110.3 n
    H11A C11 H11B . . 109.5 n
    O11 C12 H12A . . 109.2 n
    C11 C12 H12A . . 107.4 n
    K1 C12 H12A . . 83.2 n
    O11 C12 H12B . . 109.7 n
    C11 C12 H12B . . 107.9 n
    K1 C12 H12B . . 158.4 n
    H12A C12 H12B . . 109.5 n
    O11 C13 H13A . . 109.4 n
    C14 C13 H13A . . 109.8 n
    O11 C13 H13B . . 109.1 n
    C14 C13 H13B . . 111.0 n
    H13A C13 H13B . . 109.5 n
    O12 C14 H14A . . 109.2 n
    C13 C14 H14A . . 107.6 n
    K1 C14 H14A . . 86.2 n
    O12 C14 H14B . . 109.5 n
    C13 C14 H14B . . 108.0 n
    K1 C14 H14B . . 156.4 n
    H14A C14 H14B . . 109.5 n
    O12 C15 H15A . . 109.1 n
    C16 C15 H15A . . 109.8 n
    O12 C15 H15B . . 109.3 n
    C16 C15 H15B . . 110.8 n
    H15A C15 H15B . . 109.5 n
    O13 C16 H16A . . 108.9 n
    C15 C16 H16A . . 107.6 n
    K1 C16 H16A . . 82.1 n
    O13 C16 H16B . . 109.7 n
    C15 C16 H16B . . 108.5 n
    K1 C16 H16B . . 157.9 n
    H16A C16 H16B . . 109.5 n
    O13 C17 H17A . . 109.6 n
    C18 C17 H17A . . 109.6 n
    O13 C17 H17B . . 109.5 n
    C18 C17 H17B . . 110.4 n
    H17A C17 H17B . . 109.5 n
    O14 C18 H18A . . 109.6 n
    C17 C18 H18A . . 108.3 n
    K1 C18 H18A . . 86.9 n
    O14 C18 H18B . . 108.9 n
    C17 C18 H18B . . 107.9 n
    K1 C18 H18B . . 155.8 n
    H18A C18 H18B . . 109.5 n
    O24 C21 H21A . . 109.0 n
    C22 C21 H21A . . 107.1 n
    K1 C21 H21A . . 83.8 n
    O24 C21 H21B . . 109.6 n
    C22 C21 H21B . . 108.8 n
    K1 C21 H21B . . 157.8 n
    H21A C21 H21B . . 109.5 n
    O21 C22 H22A . . 109.4 n
    C21 C22 H22A . . 109.9 n
    O21 C22 H22B . . 109.2 n
    C21 C22 H22B . . 111.2 n
    H22A C22 H22B . . 109.5 n
    O21 C23 H23A . . 109.2 n
    C24 C23 H23A . . 107.6 n
    K1 C23 H23A . . 83.5 n
    O21 C23 H23B . . 109.3 n
    C24 C23 H23B . . 108.6 n
    K1 C23 H23B . . 156.9 n
    H23A C23 H23B . . 109.5 n
    O22 C24 H24A . . 109.1 n
    C23 C24 H24A . . 109.2 n
    O22 C24 H24B . . 109.7 n
    C23 C24 H24B . . 110.9 n
    H24A C24 H24B . . 109.5 n
    O22 C25 H25A . . 109.0 n
    C26 C25 H25A . . 107.6 n
    O22 C25 H25B . . 109.7 n
    C26 C25 H25B . . 108.2 n
    H25A C25 H25B . . 109.5 n
    O23 C26 H26A . . 109.8 n
    C25 C26 H26A . . 109.8 n
    O23 C26 H26B . . 109.1 n
    C25 C26 H26B . . 110.4 n
    H26A C26 H26B . . 109.5 n
    O23 C27 H27A . . 109.7 n
    C28 C27 H27A . . 108.6 n
    K1 C27 H27A . . 85.0 n
    O23 C27 H27B . . 108.8 n
    C28 C27 H27B . . 108.5 n
    K1 C27 H27B . . 157.0 n
    H27A C27 H27B . . 109.5 n
    O24 C28 H28A . . 109.8 n
    C27 C28 H28A . . 109.7 n
    O24 C28 H28B . . 109.2 n
    C27 C28 H28B . . 110.2 n
    H28A C28 H28B . . 109.5 n
    O34 C31 H31A . . 109.3 n
    C32 C31 H31A . . 109.1 n
    O34 C31 H31B . . 109.1 n
    C32 C31 H31B . . 110.0 n
    H31A C31 H31B . . 109.5 n
    O31 C32 H32A . . 108.9 n
    C31 C32 H32A . . 107.2 n
    K2 C32 H32A . . 85.3 n
    O31 C32 H32B . . 109.8 n
    C31 C32 H32B . . 108.9 n
    K2 C32 H32B . . 157.1 n
    H32A C32 H32B . . 109.5 n
    O31 C33 H33A . . 109.1 n
    C34 C33 H33A . . 109.4 n
    O31 C33 H33B . . 109.4 n
    C34 C33 H33B . . 110.5 n
    H33A C33 H33B . . 109.5 n
    O32 C34 H34A . . 109.1 n
    C33 C34 H34A . . 107.2 n
    K2 C34 H34A . . 84.2 n
    O32 C34 H34B . . 109.2 n
    C33 C34 H34B . . 108.2 n
    K2 C34 H34B . . 156.7 n
    H34A C34 H34B . . 109.5 n
    O32 C35 H35A . . 109.1 n
    C36 C35 H35A . . 109.9 n
    O32 C35 H35B . . 109.3 n
    C36 C35 H35B . . 110.7 n
    H35A C35 H35B . . 109.5 n
    O33 C36 H36A . . 109.4 n
    C35 C36 H36A . . 107.9 n
    K2 C36 H36A . . 85.9 n
    O33 C36 H36B . . 109.1 n
    C35 C36 H36B . . 108.6 n
    K2 C36 H36B . . 156.5 n
    H36A C36 H36B . . 109.5 n
    O33 C37 H37A . . 109.3 n
    C38 C37 H37A . . 109.9 n
    O33 C37 H37B . . 109.1 n
    C38 C37 H37B . . 110.3 n
    H37A C37 H37B . . 109.5 n
    O34 C38 H38A . . 109.6 n
    C37 C38 H38A . . 108.0 n
    K2 C38 H38A . . 85.6 n
    O34 C38 H38B . . 109.1 n
    C37 C38 H38B . . 107.9 n
    K2 C38 H38B . . 156.1 n
    H38A C38 H38B . . 109.5 n
    O44 C41 H41A . . 109.0 n
    C42 C41 H41A . . 107.6 n
    K2 C41 H41A . . 84.0 n
    O44 C41 H41B . . 109.5 n
    C42 C41 H41B . . 108.6 n
    K2 C41 H41B . . 157.2 n
    H41A C41 H41B . . 109.5 n
    O41 C42 H42A . . 109.1 n
    C41 C42 H42A . . 109.7 n
    O41 C42 H42B . . 109.5 n
    C41 C42 H42B . . 110.8 n
    H42A C42 H42B . . 109.5 n
    O41 C43 H43A . . 109.2 n
    C44 C43 H43A . . 107.6 n
    K2 C43 H43A . . 84.5 n
    O41 C43 H43B . . 109.3 n
    C44 C43 H43B . . 108.1 n
    K2 C43 H43B . . 157.0 n
    H43A C43 H43B . . 109.5 n
    O42 C44 H44A . . 109.3 n
    C43 C44 H44A . . 110.0 n
    O42 C44 H44B . . 109.2 n
    C43 C44 H44B . . 110.6 n
    H44A C44 H44B . . 109.5 n
    O42 C45 H45A . . 109.1 n
    C46 C45 H45A . . 107.4 n
    K2 C45 H45A . . 84.6 n
    O42 C45 H45B . . 109.4 n
    C46 C45 H45B . . 108.5 n
    K2 C45 H45B . . 157.2 n
    H45A C45 H45B . . 109.5 n
    O43 C46 H46A . . 108.8 n
    C45 C46 H46A . . 109.5 n
    O43 C46 H46B . . 109.5 n
    C45 C46 H46B . . 110.9 n
    H46A C46 H46B . . 109.5 n
    O43 C47 H47A . . 109.3 n
    C48 C47 H47A . . 107.7 n
    K2 C47 H47A . . 84.7 n
    O43 C47 H47B . . 109.5 n
    C48 C47 H47B . . 108.3 n
    K2 C47 H47B . . 157.4 n
    H47A C47 H47B . . 109.5 n
    O44 C48 H48A . . 109.5 n
    C47 C48 H48A . . 109.9 n
    O44 C48 H48B . . 109.3 n
    C47 C48 H48B . . 110.5 n
    H48A C48 H48B . . 109.5 n
