#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:44:30 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171231 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036257.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7036257
loop_
_publ_author_name
'Champion, Martin J. D.'
'Levason, William'
'Pugh, David'
'Reid, Gillian'
_publ_section_title
;
 Neutral thioether and selenoether macrocyclic coordination to Group 1
 cations (Li-Cs) - synthesis, spectroscopic and structural properties.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18748
_journal_page_last               18759
_journal_paper_doi               10.1039/c5dt02583d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C88 H72 B2 F48 K2 O8 Se4'
_chemical_formula_sum            'C88 H72 B2 F48 K2 O8 Se4'
_chemical_formula_weight         2585.11
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.567(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.622(3)
_cell_length_b                   13.876(2)
_cell_length_c                   44.516(8)
_cell_measurement_reflns_used    17172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     10153(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_laue_measured_fraction_full 0.968
_diffrn_reflns_laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            58673
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.911
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             5120
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/hexane'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.279
_refine_diff_density_min         -2.225
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1678
_refine_ls_number_reflns         17383
_refine_ls_number_restraints     2329
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0826P)²+38.6058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11474
_reflns_number_total             17383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02583d1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7036247--7036257.cif.'
_cod_database_code               7036257
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.921
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1364(3) -0.0039(3) 0.38678(10) 0.0220(10) Uani 1 1 d . U . . .
C2 C 0.0592(3) -0.0041(4) 0.39598(11) 0.0248(10) Uani 1 1 d . U . . .
H2 H 0.0298 -0.0629 0.3953 0.030 Uiso 1 1 calc R U . . .
C3 C 0.0242(3) 0.0783(4) 0.40609(11) 0.0244(10) Uani 1 1 d . U . . .
C4 C 0.0653(3) 0.1658(4) 0.40772(11) 0.0256(10) Uani 1 1 d . U . . .
H4 H 0.0412 0.2227 0.4143 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1428(3) 0.1676(4) 0.39947(11) 0.0260(10) Uani 1 1 d . U . . .
C6 C 0.1773(3) 0.0844(3) 0.38920(11) 0.0243(10) Uani 1 1 d . U . . .
H6 H 0.2303 0.0879 0.3837 0.029 Uiso 1 1 calc R U . . .
C7 C -0.0598(3) 0.0751(4) 0.41458(12) 0.0298(11) Uani 1 1 d D U . . .
C8 C 0.1895(3) 0.2600(4) 0.40090(14) 0.0356(12) Uani 1 1 d D U . . .
C9 C 0.1556(3) -0.0859(4) 0.33387(12) 0.0307(11) Uani 1 1 d . U . . .
C10 C 0.1378(3) -0.1650(5) 0.31437(14) 0.0442(15) Uani 1 1 d . U . . .
H10 H 0.1363 -0.2276 0.3230 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1223(4) -0.1554(6) 0.28310(16) 0.0601(18) Uani 1 1 d . U . . .
C12 C 0.1257(4) -0.0672(7) 0.26968(15) 0.0664(19) Uani 1 1 d . U . . .
H12 H 0.1142 -0.0609 0.2482 0.080 Uiso 1 1 calc R U . . .
C13 C 0.1463(4) 0.0132(6) 0.28789(15) 0.0562(16) Uani 1 1 d . U . . .
C14 C 0.1594(3) 0.0032(5) 0.31927(13) 0.0384(13) Uani 1 1 d . U . . .
H14 H 0.1716 0.0592 0.3314 0.046 Uiso 1 1 calc R U . . .
C15A C 0.1137(12) -0.2276(16) 0.2591(5) 0.064(3) Uani 0.479(8) 1 d . U P A 1
C15B C 0.0858(10) -0.2574(17) 0.2689(4) 0.056(3) Uani 0.521(8) 1 d . U P A 2
C16 C 0.1532(6) 0.1113(8) 0.27480(18) 0.083(2) Uani 1 1 d . U . . .
C17 C 0.2745(3) -0.0998(3) 0.38161(12) 0.0254(10) Uani 1 1 d . U . . .
C18 C 0.3080(3) -0.0887(3) 0.41217(12) 0.0257(11) Uani 1 1 d . U . . .
H18 H 0.2725 -0.0790 0.4267 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3917(3) -0.0912(3) 0.42203(12) 0.0277(11) Uani 1 1 d . U . . .
C20 C 0.4459(3) -0.1035(3) 0.40165(12) 0.0274(11) Uani 1 1 d . U . . .
H20 H 0.5029 -0.1044 0.4083 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4145(3) -0.1146(4) 0.37137(13) 0.0305(11) Uani 1 1 d . U . . .
C22 C 0.3299(3) -0.1139(4) 0.36143(12) 0.0283(11) Uani 1 1 d . U . . .
H22 H 0.3102 -0.1232 0.3405 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4227(3) -0.0788(4) 0.45518(13) 0.0363(13) Uani 1 1 d . U . . .
C24 C 0.4713(3) -0.1276(5) 0.34863(15) 0.0433(14) Uani 1 1 d D U . . .
C25 C 0.1341(3) -0.1980(4) 0.38094(12) 0.0287(11) Uani 1 1 d . U . . .
C26 C 0.0518(3) -0.2187(4) 0.36990(14) 0.0358(13) Uani 1 1 d . U . . .
H26 H 0.0223 -0.1751 0.3560 0.043 Uiso 1 1 calc R U . . .
C27 C 0.0123(3) -0.2997(4) 0.37848(15) 0.0376(13) Uani 1 1 d . U . . .
C28 C 0.0532(3) -0.3661(4) 0.39845(14) 0.0357(13) Uani 1 1 d . U . . .
H28 H 0.0264 -0.4221 0.4043 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1339(3) -0.3488(4) 0.40965(13) 0.0317(12) Uani 1 1 d . U . . .
C30 C 0.1739(3) -0.2667(4) 0.40071(12) 0.0273(11) Uani 1 1 d . U . . .
H30 H 0.2299 -0.2576 0.4084 0.033 Uiso 1 1 calc R U . . .
C31 C -0.0760(4) -0.3155(5) 0.36548(18) 0.0510(17) Uani 1 1 d . U . . .
C32 C 0.1809(3) -0.4182(4) 0.43121(14) 0.0358(13) Uani 1 1 d . U . . .
C33 C 0.3447(3) -0.0597(4) 0.17082(11) 0.0256(10) Uani 1 1 d . U . . .
C34 C 0.3471(3) -0.1334(4) 0.19270(12) 0.0316(12) Uani 1 1 d . U . . .
H34 H 0.3419 -0.1984 0.1860 0.038 Uiso 1 1 calc R U . . .
C35 C 0.3570(3) -0.1143(5) 0.22367(13) 0.0387(13) Uani 1 1 d . U . . .
C36 C 0.3633(4) -0.0203(5) 0.23444(13) 0.0472(15) Uani 1 1 d . U . . .
H36 H 0.3686 -0.0071 0.2556 0.057 Uiso 1 1 calc R U . . .
C37 C 0.3617(4) 0.0535(5) 0.21360(13) 0.0410(13) Uani 1 1 d . U . . .
C38 C 0.3524(3) 0.0333(4) 0.18261(12) 0.0301(11) Uani 1 1 d . U . . .
H38 H 0.3513 0.0857 0.1688 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3585(4) -0.1955(5) 0.24608(13) 0.0581(17) Uani 1 1 d D U . . .
C40 C 0.3686(5) 0.1558(5) 0.22395(15) 0.0597(17) Uani 1 1 d D U . . .
C41 C 0.3657(3) 0.0026(3) 0.11573(10) 0.0203(9) Uani 1 1 d . U . . .
C42 C 0.4433(3) -0.0009(4) 0.10678(10) 0.0214(10) Uani 1 1 d . U . . .
H42 H 0.4733 -0.0594 0.1095 0.026 Uiso 1 1 calc R U . . .
C43 C 0.4777(3) 0.0770(4) 0.09418(10) 0.0233(10) Uani 1 1 d . U . . .
C44 C 0.4372(3) 0.1644(4) 0.08941(11) 0.0248(10) Uani 1 1 d . U . . .
H44 H 0.4615 0.2181 0.0810 0.030 Uiso 1 1 calc R U . . .
C45 C 0.3592(3) 0.1704(4) 0.09736(11) 0.0239(10) Uani 1 1 d . U . . .
C46 C 0.3252(3) 0.0915(3) 0.11008(11) 0.0231(10) Uani 1 1 d . U . . .
H46 H 0.2720 0.0978 0.1152 0.028 Uiso 1 1 calc R U . . .
C47 C 0.5628(3) 0.0716(4) 0.08612(11) 0.0257(11) Uani 1 1 d . U . . .
C48 C 0.3119(3) 0.2623(4) 0.09345(14) 0.0344(12) Uani 1 1 d . U . . .
C49 C 0.2276(3) -0.0887(3) 0.12380(12) 0.0249(10) Uani 1 1 d . U . . .
C50 C 0.1932(3) -0.0821(3) 0.09326(11) 0.0234(10) Uani 1 1 d . U . . .
H50 H 0.2278 -0.0717 0.0784 0.028 Uiso 1 1 calc R U . . .
C51 C 0.1090(3) -0.0904(3) 0.08390(12) 0.0256(10) Uani 1 1 d . U . . .
C52 C 0.0566(3) -0.1029(3) 0.10475(13) 0.0285(11) Uani 1 1 d . U . . .
H52 H -0.0004 -0.1080 0.0984 0.034 Uiso 1 1 calc R U . . .
C53 C 0.0890(3) -0.1080(4) 0.13511(13) 0.0294(11) Uani 1 1 d . U . . .
C54 C 0.1728(3) -0.1021(4) 0.14456(12) 0.0265(11) Uani 1 1 d . U . . .
H54 H 0.1932 -0.1073 0.1656 0.032 Uiso 1 1 calc R U . . .
C55 C 0.0762(3) -0.0816(4) 0.05083(13) 0.0350(12) Uani 1 1 d . U . . .
C56 C 0.0327(3) -0.1190(5) 0.15834(14) 0.0406(13) Uani 1 1 d D U . . .
C57 C 0.3684(3) -0.1874(4) 0.12705(11) 0.0250(10) Uani 1 1 d . U . . .
C58 C 0.4476(3) -0.2106(4) 0.14070(12) 0.0285(11) Uani 1 1 d . U . . .
H58 H 0.4749 -0.1681 0.1556 0.034 Uiso 1 1 calc R U . . .
C59 C 0.4879(3) -0.2932(4) 0.13334(13) 0.0331(12) Uani 1 1 d . U . . .
C60 C 0.4499(3) -0.3579(4) 0.11200(13) 0.0324(12) Uani 1 1 d . U . . .
H60 H 0.4773 -0.4140 0.1067 0.039 Uiso 1 1 calc R U . . .
C61 C 0.3713(3) -0.3384(4) 0.09871(12) 0.0286(11) Uani 1 1 d . U . . .
C62 C 0.3313(3) -0.2549(3) 0.10618(11) 0.0249(10) Uani 1 1 d . U . . .
H62 H 0.2770 -0.2437 0.0967 0.030 Uiso 1 1 calc R U . . .
C63 C 0.5733(4) -0.3131(5) 0.14873(17) 0.0510(16) Uani 1 1 d D U . . .
C64 C 0.3279(4) -0.4073(4) 0.07563(13) 0.0360(13) Uani 1 1 d . U . . .
C65 C 0.0935(4) 0.2628(4) 0.52194(13) 0.0399(14) Uani 1 1 d . U . . .
H65A H 0.1428 0.2980 0.5312 0.048 Uiso 1 1 calc R U . . .
H65B H 0.0535 0.3114 0.5128 0.048 Uiso 1 1 calc R U . . .
C66 C 0.2068(3) 0.0981(4) 0.51184(13) 0.0376(13) Uani 1 1 d . U . . .
H66A H 0.2587 0.1339 0.5162 0.045 Uiso 1 1 calc R U . . .
H66B H 0.1904 0.0784 0.5314 0.045 Uiso 1 1 calc R U . . .
C67 C 0.2177(3) 0.0101(4) 0.49293(13) 0.0383(13) Uani 1 1 d . U . . .
H67A H 0.2229 0.0299 0.4719 0.046 Uiso 1 1 calc R U . . .
H67B H 0.2681 -0.0242 0.5016 0.046 Uiso 1 1 calc R U . . .
C68 C 0.1555(4) -0.1368(5) 0.47438(15) 0.0445(15) Uani 1 1 d . U . . .
H68A H 0.2059 -0.1727 0.4819 0.053 Uiso 1 1 calc R U . . .
H68B H 0.1569 -0.1186 0.4530 0.053 Uiso 1 1 calc R U . . .
C69 C 0.0807(4) -0.1998(4) 0.47665(15) 0.0434(14) Uani 1 1 d . U . . .
H69A H 0.0857 -0.2620 0.4662 0.052 Uiso 1 1 calc R U . . .
H69B H 0.0770 -0.2132 0.4982 0.052 Uiso 1 1 calc R U . . .
C70 C -0.0585(4) -0.2114(4) 0.45325(13) 0.0392(14) Uani 1 1 d . U . . .
H70A H -0.0424 -0.2602 0.4391 0.047 Uiso 1 1 calc R U . . .
H70B H -0.1018 -0.1713 0.4418 0.047 Uiso 1 1 calc R U . . .
C71 C 0.4255(4) -0.4385(6) 0.31748(19) 0.072(2) Uani 1 1 d . U . . .
H71A H 0.4623 -0.3905 0.3102 0.087 Uiso 1 1 calc R U . . .
H71B H 0.4507 -0.4587 0.3381 0.087 Uiso 1 1 calc R U . . .
C72 C 0.4215(5) -0.5228(7) 0.29742(17) 0.069(2) Uani 1 1 d . U . . .
H72A H 0.4752 -0.5551 0.2998 0.082 Uiso 1 1 calc R U . . .
H72B H 0.3811 -0.5693 0.3031 0.082 Uiso 1 1 calc R U . . .
C73 C 0.4026(5) -0.5735(5) 0.24540(18) 0.0643(19) Uani 1 1 d . U . . .
H73A H 0.4531 -0.6113 0.2511 0.077 Uiso 1 1 calc R U . . .
H73B H 0.3558 -0.6172 0.2459 0.077 Uiso 1 1 calc R U . . .
C74 C 0.4006(5) -0.5362(7) 0.21468(17) 0.068(2) Uani 1 1 d . U . . .
H74A H 0.4410 -0.4838 0.2147 0.081 Uiso 1 1 calc R U . . .
H74B H 0.4144 -0.5881 0.2011 0.081 Uiso 1 1 calc R U . . .
C75A C 0.3314(17) -0.478(3) 0.1739(4) 0.097(7) Uani 0.330(7) 1 d D U P A 1
H75A H 0.3608 -0.5296 0.1645 0.117 Uiso 0.330(7) 1 calc R U P A 1
H75B H 0.3594 -0.4160 0.1725 0.117 Uiso 0.330(7) 1 calc R U P A 1
C76A C 0.2421(17) -0.4733(18) 0.1599(7) 0.088(6) Uani 0.330(7) 1 d D U P A 1
H76A H 0.2135 -0.5331 0.1644 0.106 Uiso 0.330(7) 1 calc R U P A 1
H76B H 0.2372 -0.4661 0.1376 0.106 Uiso 0.330(7) 1 calc R U P A 1
C77A C 0.0871(8) -0.4182(14) 0.1808(6) 0.062(4) Uani 0.330(7) 1 d D U P A 1
H77A H 0.0589 -0.3736 0.1932 0.074 Uiso 0.330(7) 1 calc R U P A 1
H77B H 0.0552 -0.4191 0.1601 0.074 Uiso 0.330(7) 1 calc R U P A 1
C78A C 0.0825(15) -0.5203(13) 0.1944(4) 0.054(4) Uani 0.330(7) 1 d D U P A 1
H78A H 0.0264 -0.5461 0.1906 0.065 Uiso 0.330(7) 1 calc R U P A 1
H78B H 0.1196 -0.5656 0.1861 0.065 Uiso 0.330(7) 1 calc R U P A 1
C79A C 0.0964(19) -0.5848(16) 0.2433(6) 0.074(5) Uani 0.330(7) 1 d D U P A 1
H79A H 0.1179 -0.6407 0.2332 0.089 Uiso 0.330(7) 1 calc R U P A 1
H79B H 0.0369 -0.5945 0.2418 0.089 Uiso 0.330(7) 1 calc R U P A 1
C80A C 0.129(3) -0.592(4) 0.2750(8) 0.077(6) Uani 0.330(7) 1 d . U P A 1
H80A H 0.0814 -0.5836 0.2857 0.092 Uiso 0.330(7) 1 calc R U P A 1
H80B H 0.1458 -0.6598 0.2780 0.092 Uiso 0.330(7) 1 calc R U P A 1
C75B C 0.3172(6) -0.4503(10) 0.1746(2) 0.048(3) Uani 0.670(7) 1 d D U P A 2
H75C H 0.3530 -0.4832 0.1619 0.057 Uiso 0.670(7) 1 calc R U P A 2
H75D H 0.3378 -0.3837 0.1783 0.057 Uiso 0.670(7) 1 calc R U P A 2
C76B C 0.2325(6) -0.4459(10) 0.1573(3) 0.049(3) Uani 0.670(7) 1 d D U P A 2
H76C H 0.2138 -0.5124 0.1520 0.058 Uiso 0.670(7) 1 calc R U P A 2
H76D H 0.2340 -0.4106 0.1380 0.058 Uiso 0.670(7) 1 calc R U P A 2
C77B C 0.0763(7) -0.4875(11) 0.1817(4) 0.111(5) Uani 0.670(7) 1 d D U P A 2
H77C H 0.0311 -0.4618 0.1915 0.133 Uiso 0.670(7) 1 calc R U P A 2
H77D H 0.0533 -0.5077 0.1609 0.133 Uiso 0.670(7) 1 calc R U P A 2
C78B C 0.1124(9) -0.5776(10) 0.1998(2) 0.089(4) Uani 0.670(7) 1 d D U P A 2
H78C H 0.0744 -0.6329 0.1965 0.107 Uiso 0.670(7) 1 calc R U P A 2
H78D H 0.1650 -0.5965 0.1936 0.107 Uiso 0.670(7) 1 calc R U P A 2
C79B C 0.1399(9) -0.6274(11) 0.2520(3) 0.078(3) Uani 0.670(7) 1 d D U P A 2
H79C H 0.1978 -0.6467 0.2540 0.093 Uiso 0.670(7) 1 calc R U P A 2
H79D H 0.1056 -0.6840 0.2452 0.093 Uiso 0.670(7) 1 calc R U P A 2
C80B C 0.1195(11) -0.5885(18) 0.2822(3) 0.089(5) Uani 0.670(7) 1 d D U P A 2
H80C H 0.0719 -0.5448 0.2792 0.107 Uiso 0.670(7) 1 calc R U P A 2
H80D H 0.1095 -0.6412 0.2962 0.107 Uiso 0.670(7) 1 calc R U P A 2
C81 C 0.1902(5) -0.5072(7) 0.32350(15) 0.067(2) Uani 1 1 d . U . . .
H81A H 0.1689 -0.5604 0.3348 0.081 Uiso 1 1 calc R U . . .
H81B H 0.1519 -0.4524 0.3231 0.081 Uiso 1 1 calc R U . . .
C82 C 0.2684(5) -0.4778(8) 0.33967(17) 0.084(3) Uani 1 1 d . U . . .
H82A H 0.3053 -0.5341 0.3415 0.100 Uiso 1 1 calc R U . . .
H82B H 0.2612 -0.4581 0.3605 0.100 Uiso 1 1 calc R U . . .
C83 C 0.4094(4) 0.2607(5) -0.02711(15) 0.0484(16) Uani 1 1 d . U . . .
H83A H 0.3594 0.2944 -0.0365 0.058 Uiso 1 1 calc R U . . .
H83B H 0.4504 0.3107 -0.0201 0.058 Uiso 1 1 calc R U . . .
C84 C 0.2956(3) 0.1059(4) -0.01028(14) 0.0401(13) Uani 1 1 d . U . . .
H84A H 0.2443 0.1431 -0.0145 0.048 Uiso 1 1 calc R U . . .
H84B H 0.3080 0.0795 -0.0297 0.048 Uiso 1 1 calc R U . . .
C85 C 0.2856(4) 0.0241(5) 0.01150(14) 0.0434(14) Uani 1 1 d . U . . .
H85A H 0.2849 0.0501 0.0322 0.052 Uiso 1 1 calc R U . . .
H85B H 0.2334 -0.0096 0.0050 0.052 Uiso 1 1 calc R U . . .
C86 C 0.3467(4) -0.1229(5) 0.03151(14) 0.0424(14) Uani 1 1 d . U . . .
H86A H 0.2953 -0.1585 0.0253 0.051 Uiso 1 1 calc R U . . .
H86B H 0.3479 -0.1009 0.0527 0.051 Uiso 1 1 calc R U . . .
C87 C 0.4199(4) -0.1890(4) 0.02930(14) 0.0463(14) Uani 1 1 d . U . . .
H87A H 0.4150 -0.2489 0.0410 0.056 Uiso 1 1 calc R U . . .
H87B H 0.4211 -0.2066 0.0078 0.056 Uiso 1 1 calc R U . . .
C88 C 0.5598(4) -0.2025(5) 0.05097(14) 0.0470(16) Uani 1 1 d . U . . .
H88A H 0.5446 -0.2471 0.0666 0.056 Uiso 1 1 calc R U . . .
H88B H 0.6049 -0.1617 0.0609 0.056 Uiso 1 1 calc R U . . .
B1 B 0.1754(3) -0.0978(4) 0.37102(14) 0.0270(12) Uani 1 1 d . U . . .
B2 B 0.3270(3) -0.0841(4) 0.13424(13) 0.0236(11) Uani 1 1 d . U . . .
O1 O 0.1499(2) -0.0522(3) 0.49247(8) 0.0344(9) Uani 1 1 d . U . . .
O2 O 0.0104(2) -0.1511(3) 0.46306(9) 0.0368(9) Uani 1 1 d . U . . .
O3 O 0.3996(3) -0.4950(3) 0.26756(11) 0.0560(11) Uani 1 1 d . U . . .
O4 O 0.3232(3) -0.5015(3) 0.20444(10) 0.0525(11) Uani 1 1 d D U . . .
O5A O 0.1081(11) -0.5024(11) 0.2256(4) 0.048(3) Uani 0.330(7) 1 d D U P A 1
O5B O 0.1229(6) -0.5473(8) 0.23024(18) 0.067(3) Uani 0.670(7) 1 d D U P A 2
O6 O 0.1921(3) -0.5384(4) 0.29267(11) 0.0618(13) Uani 1 1 d D U . . .
O7 O 0.3510(2) -0.0412(3) 0.01182(9) 0.0346(9) Uani 1 1 d . U . . .
O8 O 0.4910(2) -0.1411(3) 0.04089(9) 0.0400(9) Uani 1 1 d . U . . .
F1A F -0.0600(2) 0.0721(4) 0.44450(8) 0.0518(13) Uani 0.925(7) 1 d . U P B 1
F2A F -0.1021(3) -0.0042(3) 0.40359(12) 0.0440(12) Uani 0.925(7) 1 d . U P B 1
F3A F -0.1058(2) 0.1494(3) 0.40394(9) 0.0410(11) Uani 0.925(7) 1 d . U P B 1
F4A F 0.1507(3) 0.3331(3) 0.41152(19) 0.066(2) Uani 0.904(12) 1 d . U P C 1
F5A F 0.2061(4) 0.2852(4) 0.37365(12) 0.0621(16) Uani 0.904(12) 1 d . U P C 1
F6A F 0.2607(3) 0.2524(4) 0.41867(15) 0.0625(18) Uani 0.904(12) 1 d . U P C 1
F7A F 0.1632(6) -0.2306(6) 0.23857(19) 0.065(2) Uani 0.479(8) 1 d . U P A 1
F8A F 0.1141(9) -0.3147(13) 0.2730(4) 0.068(3) Uani 0.479(8) 1 d . U P A 1
F9A F 0.0391(7) -0.2154(10) 0.2421(3) 0.068(4) Uani 0.479(8) 1 d . U P A 1
F1B F -0.120(2) 0.034(5) 0.3960(13) 0.055(12) Uani 0.075(7) 1 d D U P B 2
F2B F -0.067(3) 0.1573(19) 0.4300(10) 0.042(8) Uani 0.075(7) 1 d D U P B 2
F3B F -0.050(3) 0.018(3) 0.4391(7) 0.028(5) Uani 0.075(7) 1 d D U P B 2
F4B F 0.251(3) 0.267(3) 0.3846(14) 0.064(12) Uani 0.096(12) 1 d D U P C 2
F5B F 0.222(4) 0.294(3) 0.4283(5) 0.063(13) Uani 0.096(12) 1 d D U P C 2
F6B F 0.150(2) 0.3385(18) 0.3889(14) 0.051(11) Uani 0.096(12) 1 d D U P C 2
F7B F 0.0179(4) -0.2924(6) 0.27643(18) 0.060(2) Uani 0.521(8) 1 d . U P A 2
F8B F 0.1428(7) -0.3267(11) 0.2741(3) 0.058(2) Uani 0.521(8) 1 d . U P A 2
F9B F 0.0723(10) -0.2472(9) 0.2383(2) 0.085(4) Uani 0.521(8) 1 d . U P A 2
F10 F 0.2223(4) 0.1542(5) 0.28407(16) 0.134(2) Uani 1 1 d . U . . .
F11 F 0.1417(6) 0.1139(6) 0.24515(12) 0.159(3) Uani 1 1 d . U . . .
F12 F 0.0961(4) 0.1706(4) 0.28344(14) 0.1105(19) Uani 1 1 d . U . . .
F13 F 0.4994(2) -0.1050(4) 0.46261(9) 0.0776(15) Uani 1 1 d . U . . .
F14 F 0.4161(4) 0.0106(3) 0.46479(10) 0.0905(17) Uani 1 1 d . U . . .
F15 F 0.3812(2) -0.1302(3) 0.47289(9) 0.0654(11) Uani 1 1 d . U . . .
F16A F 0.5394(8) -0.0775(15) 0.3568(6) 0.062(4) Uani 0.66(6) 1 d . U P D 1
F17A F 0.4397(12) -0.103(2) 0.3208(3) 0.068(4) Uani 0.66(6) 1 d . U P D 1
F18A F 0.4954(12) -0.2211(8) 0.3479(6) 0.065(4) Uani 0.66(6) 1 d . U P D 1
F16B F 0.470(3) -0.2136(19) 0.3357(10) 0.065(6) Uani 0.34(6) 1 d . U P D 2
F17B F 0.5500(10) -0.109(4) 0.3578(10) 0.065(8) Uani 0.34(6) 1 d D U P D 2
F18B F 0.452(3) -0.071(3) 0.3242(7) 0.063(7) Uani 0.34(6) 1 d D U P D 2
F19 F -0.1173(2) -0.2332(3) 0.36215(13) 0.0835(16) Uani 1 1 d . U . . .
F20 F -0.1146(2) -0.3701(3) 0.38345(12) 0.0724(13) Uani 1 1 d . U . . .
F21 F -0.0853(3) -0.3586(4) 0.33905(13) 0.0957(17) Uani 1 1 d . U . . .
F22 F 0.1336(2) -0.4798(3) 0.44362(9) 0.0494(9) Uani 1 1 d . U . . .
F23 F 0.2326(2) -0.4721(2) 0.41817(9) 0.0505(9) Uani 1 1 d . U . . .
F24 F 0.2264(2) -0.3729(3) 0.45440(9) 0.0617(11) Uani 1 1 d . U . . .
F25A F 0.3410(7) -0.2807(6) 0.2341(2) 0.071(2) Uani 0.570(10) 1 d D U P A 1
F26A F 0.3225(5) -0.1725(7) 0.27041(15) 0.071(3) Uani 0.570(10) 1 d D U P A 1
F27A F 0.4383(5) -0.2065(7) 0.2610(2) 0.066(2) Uani 0.570(10) 1 d D U P A 1
F28A F 0.4027(18) 0.1645(11) 0.2531(3) 0.075(4) Uani 0.64(6) 1 d . U P E 1
F29A F 0.4104(14) 0.2122(11) 0.2073(4) 0.058(4) Uani 0.64(6) 1 d . U P E 1
F30A F 0.2942(11) 0.1990(19) 0.2207(7) 0.082(5) Uani 0.64(6) 1 d . U P E 1
F25B F 0.3811(7) -0.2816(9) 0.2342(3) 0.056(3) Uani 0.430(10) 1 d . U P A 2
F26B F 0.2788(6) -0.2168(7) 0.2498(3) 0.067(3) Uani 0.430(10) 1 d D U P A 2
F27B F 0.4021(11) -0.1852(11) 0.2723(2) 0.092(4) Uani 0.430(10) 1 d D U P A 2
F28B F 0.364(4) 0.171(2) 0.2532(4) 0.091(7) Uani 0.36(6) 1 d D U P E 2
F29B F 0.4338(17) 0.198(2) 0.2155(9) 0.069(6) Uani 0.36(6) 1 d D U P E 2
F30B F 0.3037(19) 0.208(3) 0.2128(9) 0.069(6) Uani 0.36(6) 1 d D U P E 2
F31 F 0.56336(19) 0.0708(3) 0.05589(7) 0.0451(8) Uani 1 1 d . U . . .
F32 F 0.60901(18) 0.1469(2) 0.09664(8) 0.0397(8) Uani 1 1 d . U . . .
F33 F 0.60262(17) -0.0081(2) 0.09698(8) 0.0371(8) Uani 1 1 d . U . . .
F34 F 0.2962(2) 0.2983(2) 0.11963(9) 0.0519(9) Uani 1 1 d . U . . .
F35 F 0.23970(19) 0.2502(2) 0.07587(10) 0.0550(10) Uani 1 1 d . U . . .
F36 F 0.3503(2) 0.3315(2) 0.08001(9) 0.0449(9) Uani 1 1 d . U . . .
F37 F 0.0669(3) 0.0097(3) 0.04184(10) 0.0795(15) Uani 1 1 d . U . . .
F38 F 0.1238(2) -0.1216(3) 0.03271(8) 0.0587(11) Uani 1 1 d . U . . .
F39 F 0.0034(2) -0.1227(3) 0.04367(8) 0.0606(11) Uani 1 1 d . U . . .
F40A F -0.0246(3) -0.0486(5) 0.15466(13) 0.084(2) Uani 0.897(10) 1 d . U P F 1
F41A F 0.0679(4) -0.1130(7) 0.18615(13) 0.082(3) Uani 0.897(10) 1 d . U P F 1
F42A F -0.0097(4) -0.1991(4) 0.15525(16) 0.080(2) Uani 0.897(10) 1 d . U P F 1
F43A F 0.6179(5) -0.2322(6) 0.1514(5) 0.076(4) Uani 0.75(4) 1 d . U P G 1
F44A F 0.6151(10) -0.3743(10) 0.1340(4) 0.078(3) Uani 0.75(4) 1 d D U P G 1
F45A F 0.5754(9) -0.347(2) 0.1770(3) 0.117(6) Uani 0.75(4) 1 d . U P G 1
F40B F 0.035(2) -0.2088(13) 0.1700(7) 0.044(8) Uani 0.103(10) 1 d D U P F 2
F41B F -0.0471(8) -0.125(3) 0.1492(8) 0.044(7) Uani 0.103(10) 1 d D U P F 2
F42B F 0.051(5) -0.074(5) 0.1852(9) 0.057(11) Uani 0.103(10) 1 d D U P F 2
F43B F 0.609(2) -0.2428(17) 0.1662(8) 0.065(6) Uani 0.25(4) 1 d D U P G 2
F44B F 0.616(3) -0.340(3) 0.1297(10) 0.071(8) Uani 0.25(4) 1 d . U P G 2
F45B F 0.574(3) -0.386(2) 0.1665(10) 0.076(8) Uani 0.25(4) 1 d . U P G 2
F46 F 0.3779(2) -0.4580(3) 0.06127(8) 0.0495(9) Uani 1 1 d . U . . .
F47 F 0.2764(3) -0.3624(3) 0.05414(9) 0.0613(11) Uani 1 1 d . U . . .
F48 F 0.2824(3) -0.4711(3) 0.08825(9) 0.0586(11) Uani 1 1 d . U . . .
Se1 Se 0.12232(4) 0.18134(4) 0.48944(2) 0.03784(17) Uani 1 1 d . U . . .
Se2 Se 0.31989(5) -0.37305(7) 0.32098(2) 0.0680(3) Uani 1 1 d . U . . .
Se3A Se 0.1943(5) -0.3621(3) 0.17757(11) 0.0875(16) Uani 0.330(7) 1 d D U P A 1
Se3B Se 0.15478(17) -0.3843(2) 0.17914(3) 0.0690(9) Uani 0.670(7) 1 d D U P A 2
Se4 Se 0.38498(4) 0.19090(4) 0.00798(2) 0.04022(17) Uani 1 1 d . U . . .
K1 K 0.0000 0.0000 0.5000 0.0288(4) Uani 1 2 d S U P . .
K2 K 0.24801(7) -0.42430(9) 0.24947(2) 0.0310(3) Uani 1 1 d . U . . .
K3 K 0.5000 0.0000 0.0000 0.0277(3) Uani 1 2 d S U P . .
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'
B B 0.0013 0.0007 '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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 C1 C2 115.7(4) . .
C6 C1 B1 120.4(4) . .
C2 C1 B1 123.7(4) . .
C3 C2 C1 122.6(5) . .
C3 C2 H2 118.7 . .
C1 C2 H2 118.7 . .
C2 C3 C4 120.7(5) . .
C2 C3 C7 120.6(5) . .
C4 C3 C7 118.7(5) . .
C3 C4 C5 117.9(4) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
C4 C5 C6 120.9(5) . .
C4 C5 C8 120.0(5) . .
C6 C5 C8 119.1(5) . .
C5 C6 C1 122.1(5) . .
C5 C6 H6 119.0 . .
C1 C6 H6 119.0 . .
F3A C7 F1A 107.1(5) . .
F1B C7 F3B 104(4) . .
F1B C7 F2B 124(3) . .
F3B C7 F2B 96(3) . .
F3A C7 F2A 105.1(4) . .
F1A C7 F2A 104.9(5) . .
F3A C7 C3 113.3(4) . .
F1B C7 C3 120(3) . .
F1A C7 C3 113.2(4) . .
F3B C7 C3 102.7(18) . .
F2B C7 C3 105.2(18) . .
F2A C7 C3 112.7(5) . .
F6A C8 F4A 106.6(5) . .
F6A C8 F5A 106.1(5) . .
F4A C8 F5A 107.6(6) . .
F6B C8 F5B 101(3) . .
F6B C8 F4B 95(3) . .
F5B C8 F4B 103(3) . .
F6A C8 C5 111.7(5) . .
F4A C8 C5 113.2(5) . .
F5A C8 C5 111.3(5) . .
F6B C8 C5 117.5(16) . .
F5B C8 C5 118(2) . .
F4B C8 C5 118.0(19) . .
C14 C9 C10 115.0(5) . .
C14 C9 B1 122.6(5) . .
C10 C9 B1 122.3(5) . .
C11 C10 C9 122.5(7) . .
C11 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C12 C11 C10 120.9(7) . .
C12 C11 C15A 107.6(11) . .
C10 C11 C15A 130.9(11) . .
C12 C11 C15B 130.2(9) . .
C10 C11 C15B 108.0(10) . .
C11 C12 C13 119.1(6) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 119.6(7) . .
C14 C13 C16 118.3(7) . .
C12 C13 C16 122.0(7) . .
C13 C14 C9 122.9(6) . .
C13 C14 H14 118.6 . .
C9 C14 H14 118.6 . .
F7A C15A F8A 109.1(15) . .
F7A C15A F9A 103.3(15) . .
F8A C15A F9A 107.9(19) . .
F7A C15A C11 121.8(18) . .
F8A C15A C11 106.5(16) . .
F9A C15A C11 107.6(13) . .
F7B C15B F8B 107.5(19) . .
F7B C15B F9B 105.9(14) . .
F8B C15B F9B 104.9(14) . .
F7B C15B C11 120.3(11) . .
F8B C15B C11 110.0(13) . .
F9B C15B C11 107.2(17) . .
F10 C16 F11 107.3(9) . .
F10 C16 F12 104.7(10) . .
F11 C16 F12 105.4(8) . .
F10 C16 C13 114.1(8) . .
F11 C16 C13 114.4(9) . .
F12 C16 C13 110.2(7) . .
C22 C17 C18 115.9(4) . .
C22 C17 B1 123.2(5) . .
C18 C17 B1 120.9(5) . .
C19 C18 C17 122.5(5) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C20 C19 C18 120.9(5) . .
C20 C19 C23 119.9(5) . .
C18 C19 C23 119.2(5) . .
C21 C20 C19 117.8(5) . .
C21 C20 H20 121.1 . .
C19 C20 H20 121.1 . .
C20 C21 C22 121.4(5) . .
C20 C21 C24 119.3(5) . .
C22 C21 C24 119.3(5) . .
C17 C22 C21 121.5(5) . .
C17 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
F13 C23 F14 107.6(5) . .
F13 C23 F15 105.7(5) . .
F14 C23 F15 103.7(5) . .
F13 C23 C19 113.1(5) . .
F14 C23 C19 113.2(5) . .
F15 C23 C19 112.9(5) . .
F17A C24 F16A 108.9(13) . .
F16B C24 F17B 105.1(17) . .
F16B C24 F18B 101.0(18) . .
F17B C24 F18B 104(2) . .
F17A C24 F18A 107.7(10) . .
F16A C24 F18A 105.2(8) . .
F17A C24 C21 113.7(11) . .
F16B C24 C21 115.5(13) . .
F16A C24 C21 110.5(10) . .
F17B C24 C21 117(2) . .
F18B C24 C21 112(2) . .
F18A C24 C21 110.5(8) . .
C30 C25 C26 115.1(5) . .
C30 C25 B1 124.8(4) . .
C26 C25 B1 120.1(5) . .
C27 C26 C25 123.0(5) . .
C27 C26 H26 118.5 . .
C25 C26 H26 118.5 . .
C26 C27 C28 120.6(5) . .
C26 C27 C31 119.1(5) . .
C28 C27 C31 120.3(5) . .
C29 C28 C27 118.2(5) . .
C29 C28 H28 120.9 . .
C27 C28 H28 120.9 . .
C28 C29 C30 120.9(5) . .
C28 C29 C32 120.4(5) . .
C30 C29 C32 118.7(5) . .
C25 C30 C29 122.1(5) . .
C25 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
F21 C31 F19 107.6(6) . .
F21 C31 F20 106.1(5) . .
F19 C31 F20 105.6(6) . .
F21 C31 C27 112.9(6) . .
F19 C31 C27 111.9(5) . .
F20 C31 C27 112.3(6) . .
F23 C32 F22 106.1(4) . .
F23 C32 F24 105.8(5) . .
F22 C32 F24 106.3(5) . .
F23 C32 C29 113.0(5) . .
F22 C32 C29 113.2(5) . .
F24 C32 C29 111.9(5) . .
C38 C33 C34 114.9(5) . .
C38 C33 B2 123.8(5) . .
C34 C33 B2 121.2(5) . .
C35 C34 C33 122.4(5) . .
C35 C34 H34 118.8 . .
C33 C34 H34 118.8 . .
C36 C35 C34 120.9(5) . .
C36 C35 C39 118.8(5) . .
C34 C35 C39 120.3(6) . .
C37 C36 C35 118.2(5) . .
C37 C36 H36 120.9 . .
C35 C36 H36 120.9 . .
C36 C37 C38 120.3(6) . .
C36 C37 C40 120.4(6) . .
C38 C37 C40 119.3(6) . .
C33 C38 C37 123.4(5) . .
C33 C38 H38 118.3 . .
C37 C38 H38 118.3 . .
F25A C39 F26A 116.3(7) . .
F27B C39 F25B 107.1(11) . .
F27B C39 F26B 109.5(10) . .
F25B C39 F26B 100.4(7) . .
F25A C39 F27A 103.4(8) . .
F26A C39 F27A 98.5(6) . .
F27B C39 C35 118.0(8) . .
F25A C39 C35 115.1(6) . .
F26A C39 C35 113.0(6) . .
F25B C39 C35 111.9(7) . .
F26B C39 C35 108.5(6) . .
F27A C39 C35 108.4(6) . .
F29B C40 F28B 112.1(18) . .
F29B C40 F30B 107(2) . .
F28B C40 F30B 97(2) . .
F29A C40 F28A 107.6(9) . .
F29A C40 F30A 102.7(12) . .
F28A C40 F30A 108.0(13) . .
F29B C40 C37 111.0(14) . .
F28B C40 C37 116.0(15) . .
F30B C40 C37 113(2) . .
F29A C40 C37 114.1(7) . .
F28A C40 C37 112.7(9) . .
F30A C40 C37 111.1(15) . .
C42 C41 C46 114.4(4) . .
C42 C41 B2 124.1(4) . .
C46 C41 B2 121.2(4) . .
C43 C42 C41 122.8(4) . .
C43 C42 H42 118.6 . .
C41 C42 H42 118.6 . .
C42 C43 C44 121.7(5) . .
C42 C43 C47 121.1(4) . .
C44 C43 C47 117.2(4) . .
C43 C44 C45 117.5(5) . .
C43 C44 H44 121.3 . .
C45 C44 H44 121.3 . .
C46 C45 C44 120.4(4) . .
C46 C45 C48 118.7(5) . .
C44 C45 C48 120.9(5) . .
C45 C46 C41 123.3(4) . .
C45 C46 H46 118.3 . .
C41 C46 H46 118.3 . .
F32 C47 F33 106.9(4) . .
F32 C47 F31 105.5(4) . .
F33 C47 F31 106.1(4) . .
F32 C47 C43 112.8(4) . .
F33 C47 C43 112.6(4) . .
F31 C47 C43 112.6(4) . .
F34 C48 F36 106.9(5) . .
F34 C48 F35 106.4(5) . .
F36 C48 F35 105.8(4) . .
F34 C48 C45 112.8(5) . .
F36 C48 C45 112.7(5) . .
F35 C48 C45 111.7(4) . .
C50 C49 C54 116.0(4) . .
C50 C49 B2 121.3(4) . .
C54 C49 B2 122.8(4) . .
C49 C50 C51 121.9(5) . .
C49 C50 H50 119.1 . .
C51 C50 H50 119.1 . .
C52 C51 C50 120.9(5) . .
C52 C51 C55 119.9(5) . .
C50 C51 C55 119.1(5) . .
C51 C52 C53 118.2(5) . .
C51 C52 H52 120.9 . .
C53 C52 H52 120.9 . .
C52 C53 C54 121.3(5) . .
C52 C53 C56 119.1(5) . .
C54 C53 C56 119.6(5) . .
C53 C54 C49 121.7(5) . .
C53 C54 H54 119.1 . .
C49 C54 H54 119.1 . .
F37 C55 F39 105.9(5) . .
F37 C55 F38 105.5(5) . .
F39 C55 F38 106.1(5) . .
F37 C55 C51 112.4(5) . .
F39 C55 C51 112.7(5) . .
F38 C55 C51 113.5(5) . .
F41A C56 F42A 108.4(7) . .
F41B C56 F42B 113(4) . .
F41B C56 F40B 92(2) . .
F42B C56 F40B 95(4) . .
F41A C56 F40A 106.2(6) . .
F42A C56 F40A 104.0(5) . .
F41A C56 C53 114.4(6) . .
F42A C56 C53 113.2(5) . .
F41B C56 C53 119.3(16) . .
F42B C56 C53 119(4) . .
F40B C56 C53 112.2(17) . .
F40A C56 C53 109.9(5) . .
C62 C57 C58 115.3(5) . .
C62 C57 B2 123.9(4) . .
C58 C57 B2 120.7(4) . .
C59 C58 C57 122.7(5) . .
C59 C58 H58 118.6 . .
C57 C58 H58 118.6 . .
C60 C59 C58 120.5(5) . .
C60 C59 C63 119.7(5) . .
C58 C59 C63 119.9(5) . .
C61 C60 C59 118.2(5) . .
C61 C60 H60 120.9 . .
C59 C60 H60 120.9 . .
C60 C61 C62 120.9(5) . .
C60 C61 C64 119.7(5) . .
C62 C61 C64 119.4(5) . .
C57 C62 C61 122.3(5) . .
C57 C62 H62 118.8 . .
C61 C62 H62 118.8 . .
F44B C63 F45B 103(2) . .
F44B C63 F43B 112(3) . .
F45B C63 F43B 104.9(16) . .
F44A C63 F43A 104.9(8) . .
F44A C63 F45A 107.3(10) . .
F43A C63 F45A 105.8(9) . .
F44B C63 C59 110(2) . .
F45B C63 C59 110.0(18) . .
F44A C63 C59 114.7(9) . .
F43B C63 C59 116.0(14) . .
F43A C63 C59 111.0(7) . .
F45A C63 C59 112.5(8) . .
F46 C64 F47 106.5(5) . .
F46 C64 F48 106.6(4) . .
F47 C64 F48 105.4(5) . .
F46 C64 C61 113.3(5) . .
F47 C64 C61 112.5(4) . .
F48 C64 C61 112.1(5) . .
C70 C65 Se1 115.7(4) 3_556 .
C70 C65 H65A 108.3 3_556 .
Se1 C65 H65A 108.3 . .
C70 C65 H65B 108.3 3_556 .
Se1 C65 H65B 108.3 . .
H65A C65 H65B 107.4 . .
C67 C66 Se1 109.1(4) . .
C67 C66 H66A 109.9 . .
Se1 C66 H66A 109.9 . .
C67 C66 H66B 109.9 . .
Se1 C66 H66B 109.9 . .
H66A C66 H66B 108.3 . .
O1 C67 C66 109.9(5) . .
O1 C67 H67A 109.7 . .
C66 C67 H67A 109.7 . .
O1 C67 H67B 109.7 . .
C66 C67 H67B 109.7 . .
H67A C67 H67B 108.2 . .
O1 C68 C69 107.9(5) . .
O1 C68 H68A 110.1 . .
C69 C68 H68A 110.1 . .
O1 C68 H68B 110.1 . .
C69 C68 H68B 110.1 . .
H68A C68 H68B 108.4 . .
O2 C69 C68 109.1(5) . .
O2 C69 H69A 109.9 . .
C68 C69 H69A 109.9 . .
O2 C69 H69B 109.9 . .
C68 C69 H69B 109.9 . .
H69A C69 H69B 108.3 . .
O2 C70 C65 115.6(5) . 3_556
O2 C70 H70A 108.4 . .
C65 C70 H70A 108.4 3_556 .
O2 C70 H70B 108.4 . .
C65 C70 H70B 108.4 3_556 .
H70A C70 H70B 107.4 . .
C72 C71 Se2 116.6(5) . .
C72 C71 H71A 108.1 . .
Se2 C71 H71A 108.1 . .
C72 C71 H71B 108.1 . .
Se2 C71 H71B 108.1 . .
H71A C71 H71B 107.3 . .
O3 C72 C71 110.1(7) . .
O3 C72 H72A 109.6 . .
C71 C72 H72A 109.6 . .
O3 C72 H72B 109.6 . .
C71 C72 H72B 109.6 . .
H72A C72 H72B 108.2 . .
C74 C73 O3 111.5(6) . .
C74 C73 H73A 109.3 . .
O3 C73 H73A 109.3 . .
C74 C73 H73B 109.3 . .
O3 C73 H73B 109.3 . .
H73A C73 H73B 108.0 . .
O4 C74 C73 108.8(6) . .
O4 C74 H74A 109.9 . .
C73 C74 H74A 109.9 . .
O4 C74 H74B 109.9 . .
C73 C74 H74B 109.9 . .
H74A C74 H74B 108.3 . .
O4 C75A C76A 100.1(19) . .
O4 C75A H75A 111.8 . .
C76A C75A H75A 111.8 . .
O4 C75A H75B 111.8 . .
C76A C75A H75B 111.8 . .
H75A C75A H75B 109.5 . .
C75A C76A Se3A 107.6(12) . .
C75A C76A H76A 110.2 . .
Se3A C76A H76A 110.2 . .
C75A C76A H76B 110.2 . .
Se3A C76A H76B 110.2 . .
H76A C76A H76B 108.5 . .
C78A C77A Se3A 119.2(14) . .
C78A C77A H77A 107.5 . .
Se3A C77A H77A 107.5 . .
C78A C77A H77B 107.5 . .
Se3A C77A H77B 107.5 . .
H77A C77A H77B 107.0 . .
O5A C78A C77A 101.5(16) . .
O5A C78A H78A 111.5 . .
C77A C78A H78A 111.5 . .
O5A C78A H78B 111.5 . .
C77A C78A H78B 111.5 . .
H78A C78A H78B 109.3 . .
O5A C79A C80A 122(2) . .
O5A C79A H79A 106.7 . .
C80A C79A H79A 106.7 . .
O5A C79A H79B 106.7 . .
C80A C79A H79B 106.7 . .
H79A C79A H79B 106.6 . .
O6 C80A C79A 131(3) . .
O6 C80A H80A 104.6 . .
C79A C80A H80A 104.6 . .
O6 C80A H80B 104.6 . .
C79A C80A H80B 104.6 . .
H80A C80A H80B 105.7 . .
O4 C75B C76B 114.1(10) . .
O4 C75B H75C 108.7 . .
C76B C75B H75C 108.7 . .
O4 C75B H75D 108.7 . .
C76B C75B H75D 108.7 . .
H75C C75B H75D 107.6 . .
C75B C76B Se3B 113.9(6) . .
C75B C76B H76C 108.8 . .
Se3B C76B H76C 108.8 . .
C75B C76B H76D 108.8 . .
Se3B C76B H76D 108.8 . .
H76C C76B H76D 107.7 . .
C78B C77B Se3B 114.2(8) . .
C78B C77B H77C 108.7 . .
Se3B C77B H77C 108.7 . .
C78B C77B H77D 108.7 . .
Se3B C77B H77D 108.7 . .
H77C C77B H77D 107.6 . .
O5B C78B C77B 103.9(11) . .
O5B C78B H78C 111.0 . .
C77B C78B H78C 111.0 . .
O5B C78B H78D 111.0 . .
C77B C78B H78D 111.0 . .
H78C C78B H78D 109.0 . .
O5B C79B C80B 105.4(13) . .
O5B C79B H79C 110.7 . .
C80B C79B H79C 110.7 . .
O5B C79B H79D 110.7 . .
C80B C79B H79D 110.7 . .
H79C C79B H79D 108.8 . .
O6 C80B C79B 99.9(10) . .
O6 C80B H80C 111.8 . .
C79B C80B H80C 111.8 . .
O6 C80B H80D 111.8 . .
C79B C80B H80D 111.8 . .
H80C C80B H80D 109.5 . .
O6 C81 C82 114.4(6) . .
O6 C81 H81A 108.7 . .
C82 C81 H81A 108.7 . .
O6 C81 H81B 108.7 . .
C82 C81 H81B 108.7 . .
H81A C81 H81B 107.6 . .
C81 C82 Se2 114.8(5) . .
C81 C82 H82A 108.6 . .
Se2 C82 H82A 108.6 . .
C81 C82 H82B 108.6 . .
Se2 C82 H82B 108.6 . .
H82A C82 H82B 107.5 . .
C88 C83 Se4 116.2(4) 3_655 .
C88 C83 H83A 108.2 3_655 .
Se4 C83 H83A 108.2 . .
C88 C83 H83B 108.2 3_655 .
Se4 C83 H83B 108.2 . .
H83A C83 H83B 107.4 . .
C85 C84 Se4 109.3(4) . .
C85 C84 H84A 109.8 . .
Se4 C84 H84A 109.8 . .
C85 C84 H84B 109.8 . .
Se4 C84 H84B 109.8 . .
H84A C84 H84B 108.3 . .
O7 C85 C84 109.2(5) . .
O7 C85 H85A 109.8 . .
C84 C85 H85A 109.8 . .
O7 C85 H85B 109.8 . .
C84 C85 H85B 109.8 . .
H85A C85 H85B 108.3 . .
O7 C86 C87 108.6(5) . .
O7 C86 H86A 110.0 . .
C87 C86 H86A 110.0 . .
O7 C86 H86B 110.0 . .
C87 C86 H86B 110.0 . .
H86A C86 H86B 108.4 . .
O8 C87 C86 109.2(5) . .
O8 C87 K3 52.7(3) . .
C86 C87 K3 85.5(3) . .
O8 C87 H87A 109.8 . .
C86 C87 H87A 109.8 . .
K3 C87 H87A 161.0 . .
O8 C87 H87B 109.8 . .
C86 C87 H87B 109.8 . .
K3 C87 H87B 75.4 . .
H87A C87 H87B 108.3 . .
O8 C88 C83 116.1(5) . 3_655
O8 C88 H88A 108.3 . .
C83 C88 H88A 108.3 3_655 .
O8 C88 H88B 108.3 . .
C83 C88 H88B 108.3 3_655 .
H88A C88 H88B 107.4 . .
C25 B1 C9 109.1(4) . .
C25 B1 C17 110.4(4) . .
C9 B1 C17 109.4(4) . .
C25 B1 C1 110.3(4) . .
C9 B1 C1 108.3(4) . .
C17 B1 C1 109.3(4) . .
C41 B2 C57 109.5(4) . .
C41 B2 C33 108.7(4) . .
C57 B2 C33 110.7(4) . .
C41 B2 C49 109.8(4) . .
C57 B2 C49 110.0(4) . .
C33 B2 C49 108.1(4) . .
C67 O1 C68 112.9(4) . .
C67 O1 K1 126.0(3) . .
C68 O1 K1 115.7(3) . .
C69 O2 C70 115.2(5) . .
C69 O2 K1 103.7(3) . .
C70 O2 K1 121.4(3) . .
C72 O3 C73 114.0(6) . .
C72 O3 K2 119.2(4) . .
C73 O3 K2 101.0(4) . .
C74 O4 C75A 100.1(10) . .
C74 O4 C75B 113.1(6) . .
C74 O4 K2 113.5(4) . .
C75A O4 K2 137.1(11) . .
C75B O4 K2 119.2(4) . .
C78A O5A C79A 111.1(16) . .
C78A O5A K2 125.9(15) . .
C79A O5A K2 106.9(13) . .
C78B O5B C79B 113.0(10) . .
C78B O5B K2 118.0(7) . .
C79B O5B K2 101.7(6) . .
C80B O6 C81 108.8(7) . .
C80A O6 C81 124.4(15) . .
C80B O6 K2 114.5(8) . .
C80A O6 K2 102.0(16) . .
C81 O6 K2 123.2(4) . .
C85 O7 C86 113.7(4) . .
C85 O7 K3 126.6(3) . .
C86 O7 K3 114.8(3) . .
C87 O8 C88 115.2(5) . .
C87 O8 K3 103.1(3) . .
C88 O8 K3 121.2(4) . .
C7 F1A K1 150.0(4) . .
C15A F7A K2 103.9(10) . .
C15A F8A K2 104.1(13) . .
C7 F3B K1 148(3) . .
C15B F8B K2 143.6(11) . .
C39 F25A K2 131.9(7) . .
C39 F25B K2 102.9(6) . .
C39 F26B K2 112.2(6) . .
C47 F31 K3 148.5(3) . .
C65 Se1 C66 101.5(2) . .
C65 Se1 K1 96.39(18) . .
C66 Se1 K1 83.63(17) . .
C82 Se2 C71 98.2(4) . .
C82 Se2 K2 97.6(2) . .
C71 Se2 K2 91.3(2) . .
C76A Se3A C77A 98.3(12) . .
C76A Se3A K2 96.6(10) . .
C77A Se3A K2 86.7(7) . .
C76B Se3B C77B 102.0(7) . .
C76B Se3B K2 98.5(4) . .
C77B Se3B K2 92.5(4) . .
C83 Se4 C84 101.7(3) . .
C83 Se4 K3 96.91(19) . .
C84 Se4 K3 83.64(17) . .
O1 K1 O1 180.0 . 3_556
O1 K1 O2 115.84(11) . 3_556
O1 K1 O2 64.15(11) 3_556 3_556
O1 K1 O2 64.15(11) . .
O1 K1 O2 115.85(11) 3_556 .
O2 K1 O2 180.0 3_556 .
O1 K1 F1A 77.92(12) . 3_556
O1 K1 F1A 102.08(12) 3_556 3_556
O2 K1 F1A 77.21(15) 3_556 3_556
O2 K1 F1A 102.79(15) . 3_556
O1 K1 F1A 102.08(12) . .
O1 K1 F1A 77.92(12) 3_556 .
O2 K1 F1A 102.79(15) 3_556 .
O2 K1 F1A 77.21(15) . .
F1A K1 F1A 180.0 3_556 .
O1 K1 F3B 87.0(9) . 3_556
O1 K1 F3B 93.0(9) 3_556 3_556
O2 K1 F3B 59.9(9) 3_556 3_556
O2 K1 F3B 120.1(9) . 3_556
O1 K1 F3B 93.0(9) . .
O1 K1 F3B 87.0(9) 3_556 .
O2 K1 F3B 120.1(9) 3_556 .
O2 K1 F3B 59.9(9) . .
F3B K1 F3B 180.0 3_556 .
O1 K1 Se1 65.38(8) . .
O1 K1 Se1 114.62(8) 3_556 .
O2 K1 Se1 65.83(8) 3_556 .
O2 K1 Se1 114.17(8) . .
F1A K1 Se1 105.02(11) 3_556 .
F1A K1 Se1 74.98(11) . .
F3B K1 Se1 96.1(8) 3_556 .
F3B K1 Se1 83.9(8) . .
O1 K1 Se1 114.62(8) . 3_556
O1 K1 Se1 65.38(8) 3_556 3_556
O2 K1 Se1 114.17(8) 3_556 3_556
O2 K1 Se1 65.83(8) . 3_556
F1A K1 Se1 74.98(11) 3_556 3_556
F1A K1 Se1 105.02(11) . 3_556
F3B K1 Se1 83.9(8) 3_556 3_556
F3B K1 Se1 96.1(8) . 3_556
Se1 K1 Se1 180.0 . 3_556
O1 K1 C69 134.19(13) . 3_556
O1 K1 C69 45.81(13) 3_556 3_556
O2 K1 C69 24.36(13) 3_556 3_556
O2 K1 C69 155.64(13) . 3_556
F1A K1 C69 97.68(16) 3_556 3_556
F1A K1 C69 82.32(16) . 3_556
F3B K1 C69 80.9(9) 3_556 3_556
F3B K1 C69 99.1(9) . 3_556
Se1 K1 C69 72.22(11) . 3_556
Se1 K1 C69 107.78(11) 3_556 3_556
O1 K1 C68 158.53(12) . 3_556
O1 K1 C68 21.47(12) 3_556 3_556
O2 K1 C68 42.75(13) 3_556 3_556
O2 K1 C68 137.25(13) . 3_556
F1A K1 C68 95.25(15) 3_556 3_556
F1A K1 C68 84.75(15) . 3_556
F3B K1 C68 81.8(9) 3_556 3_556
F3B K1 C68 98.2(9) . 3_556
Se1 K1 C68 97.57(11) . 3_556
Se1 K1 C68 82.43(11) 3_556 3_556
C69 K1 C68 25.68(14) 3_556 3_556
O5A K2 F25A 135.3(4) . .
F8B K2 O3 136.2(3) . .
O5A K2 O3 134.0(3) . .
F25A K2 O3 78.4(3) . .
F8B K2 O5B 85.9(4) . .
O3 K2 O5B 119.9(3) . .
F8B K2 O4 158.4(3) . .
O5A K2 O4 90.9(4) . .
F25A K2 O4 76.0(3) . .
O3 K2 O4 64.54(15) . .
O5B K2 O4 86.3(2) . .
F8B K2 O6 71.6(4) . .
O5A K2 O6 71.2(4) . .
F25A K2 O6 151.0(2) . .
O3 K2 O6 88.84(16) . .
O5B K2 O6 62.6(2) . .
O4 K2 O6 121.66(16) . .
F8B K2 F26B 67.1(4) . .
O3 K2 F26B 101.6(2) . .
O5B K2 F26B 137.9(3) . .
O4 K2 F26B 106.9(2) . .
O6 K2 F26B 129.7(2) . .
O5A K2 F8A 72.3(5) . .
F25A K2 F8A 101.5(4) . .
O3 K2 F8A 141.4(3) . .
O4 K2 F8A 153.6(3) . .
O6 K2 F8A 72.8(4) . .
O5A K2 F7A 86.5(4) . .
F25A K2 F7A 64.7(3) . .
O3 K2 F7A 139.1(2) . .
O4 K2 F7A 118.7(2) . .
O6 K2 F7A 115.0(2) . .
F8A K2 F7A 42.2(4) . .
F8B K2 F25B 107.9(4) . .
O3 K2 F25B 68.7(3) . .
O5B K2 F25B 149.5(3) . .
O4 K2 F25B 70.9(3) . .
O6 K2 F25B 147.2(3) . .
F26B K2 F25B 41.1(3) . .
F8B K2 Se2 69.4(3) . .
O5A K2 Se2 130.3(4) . .
F25A K2 Se2 86.9(2) . .
O3 K2 Se2 66.76(11) . .
O5B K2 Se2 125.88(19) . .
O4 K2 Se2 130.63(11) . .
O6 K2 Se2 64.09(10) . .
F26B K2 Se2 75.3(2) . .
F8A K2 Se2 74.7(3) . .
F7A K2 Se2 93.21(15) . .
F25B K2 Se2 84.6(3) . .
O7 K3 O7 180.00(15) . 3_655
O7 K3 O8 115.80(12) . 3_655
O7 K3 O8 64.20(12) 3_655 3_655
O7 K3 O8 64.20(12) . .
O7 K3 O8 115.80(12) 3_655 .
O8 K3 O8 180.0 3_655 .
O7 K3 F31 81.93(11) . 3_655
O7 K3 F31 98.07(11) 3_655 3_655
O8 K3 F31 72.49(12) 3_655 3_655
O8 K3 F31 107.51(12) . 3_655
O7 K3 F31 98.07(11) . .
O7 K3 F31 81.93(11) 3_655 .
O8 K3 F31 107.51(12) 3_655 .
O8 K3 F31 72.49(12) . .
F31 K3 F31 180.00(7) 3_655 .
O7 K3 C87 46.41(14) . .
O7 K3 C87 133.59(14) 3_655 .
O8 K3 C87 155.82(13) 3_655 .
O8 K3 C87 24.18(13) . .
F31 K3 C87 87.17(13) 3_655 .
F31 K3 C87 92.83(13) . .
O7 K3 C87 133.59(14) . 3_655
O7 K3 C87 46.41(14) 3_655 3_655
O8 K3 C87 24.18(13) 3_655 3_655
O8 K3 C87 155.82(13) . 3_655
F31 K3 C87 92.83(13) 3_655 3_655
F31 K3 C87 87.17(13) . 3_655
C87 K3 C87 180.0 . 3_655
O7 K3 Se4 65.37(8) . .
O7 K3 Se4 114.63(8) 3_655 .
O8 K3 Se4 65.31(9) 3_655 .
O8 K3 Se4 114.69(9) . .
F31 K3 Se4 103.55(8) 3_655 .
F31 K3 Se4 76.45(8) . .
C87 K3 Se4 108.65(11) . .
C87 K3 Se4 71.35(11) 3_655 .
O7 K3 Se4 114.63(8) . 3_655
O7 K3 Se4 65.37(8) 3_655 3_655
O8 K3 Se4 114.68(9) 3_655 3_655
O8 K3 Se4 65.32(9) . 3_655
F31 K3 Se4 76.45(8) 3_655 3_655
F31 K3 Se4 103.55(8) . 3_655
C87 K3 Se4 71.35(11) . 3_655
C87 K3 Se4 108.64(11) 3_655 3_655
Se4 K3 Se4 180.0 . 3_655
O7 K3 C86 158.22(13) . 3_655
O7 K3 C86 21.79(13) 3_655 3_655
O8 K3 C86 42.55(13) 3_655 3_655
O8 K3 C86 137.45(13) . 3_655
F31 K3 C86 90.86(12) 3_655 3_655
F31 K3 C86 89.14(12) . 3_655
C87 K3 C86 154.22(15) . 3_655
C87 K3 C86 25.78(15) 3_655 3_655
Se4 K3 C86 96.81(11) . 3_655
Se4 K3 C86 83.19(11) 3_655 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.398(7) .
C1 C2 1.404(7) .
C1 B1 1.656(7) .
C2 C3 1.388(7) .
C2 H2 0.9500 .
C3 C4 1.390(7) .
C3 C7 1.500(7) .
C4 C5 1.392(7) .
C4 H4 0.9500 .
C5 C6 1.396(7) .
C5 C8 1.495(7) .
C6 H6 0.9500 .
C7 F3A 1.329(6) .
C7 F1B 1.331(10) .
C7 F1A 1.333(6) .
C7 F3B 1.342(10) .
C7 F2B 1.347(10) .
C7 F2A 1.357(7) .
C8 F6A 1.326(7) .
C8 F4A 1.327(7) .
C8 F5A 1.330(8) .
C8 F6B 1.338(10) .
C8 F5B 1.340(10) .
C8 F4B 1.344(10) .
C9 C14 1.402(8) .
C9 C10 1.404(8) .
C9 B1 1.645(8) .
C10 C11 1.384(9) .
C10 H10 0.9500 .
C11 C12 1.366(12) .
C11 C15A 1.457(19) .
C11 C15B 1.63(2) .
C12 C13 1.391(11) .
C12 H12 0.9500 .
C13 C14 1.388(8) .
C13 C16 1.492(12) .
C14 H14 0.9500 .
C15A F7A 1.32(2) .
C15A F8A 1.36(3) .
C15A F9A 1.36(2) .
C15B F7B 1.32(2) .
C15B F8B 1.35(2) .
C15B F9B 1.35(2) .
C16 F10 1.305(11) .
C16 F11 1.305(9) .
C16 F12 1.355(11) .
C17 C22 1.392(7) .
C17 C18 1.400(7) .
C17 B1 1.646(7) .
C18 C19 1.395(7) .
C18 H18 0.9500 .
C19 C20 1.380(8) .
C19 C23 1.499(7) .
C20 C21 1.380(8) .
C20 H20 0.9500 .
C21 C22 1.410(7) .
C21 C24 1.495(8) .
C22 H22 0.9500 .
C23 F13 1.319(6) .
C23 F14 1.322(7) .
C23 F15 1.330(7) .
C24 F17A 1.319(14) .
C24 F16B 1.32(2) .
C24 F16A 1.332(11) .
C24 F17B 1.336(10) .
C24 F18B 1.342(10) .
C24 F18A 1.360(14) .
C25 C30 1.395(7) .
C25 C26 1.412(7) .
C25 B1 1.640(8) .
C26 C27 1.383(8) .
C26 H26 0.9500 .
C27 C28 1.387(8) .
C27 C31 1.511(8) .
C28 C29 1.381(7) .
C28 H28 0.9500 .
C29 C30 1.406(7) .
C29 C32 1.495(8) .
C30 H30 0.9500 .
C31 F21 1.308(9) .
C31 F19 1.330(7) .
C31 F20 1.334(8) .
C32 F23 1.335(7) .
C32 F22 1.336(6) .
C32 F24 1.342(7) .
C33 C38 1.392(7) .
C33 C34 1.408(7) .
C33 B2 1.646(7) .
C34 C35 1.389(8) .
C34 H34 0.9500 .
C35 C36 1.389(9) .
C35 C39 1.503(8) .
C36 C37 1.379(9) .
C36 H36 0.9500 .
C37 C38 1.393(8) .
C37 C40 1.491(9) .
C38 H38 0.9500 .
C39 F27B 1.286(8) .
C39 F25A 1.312(8) .
C39 F26A 1.351(7) .
C39 F25B 1.382(15) .
C39 F26B 1.390(8) .
C39 F27A 1.400(8) .
C40 F29B 1.333(10) .
C40 F28B 1.335(10) .
C40 F30B 1.336(10) .
C40 F29A 1.340(12) .
C40 F28A 1.342(12) .
C40 F30A 1.362(17) .
C41 C42 1.408(7) .
C41 C46 1.410(7) .
C41 B2 1.642(7) .
C42 C43 1.380(7) .
C42 H42 0.9500 .
C43 C44 1.389(7) .
C43 C47 1.511(7) .
C44 C45 1.395(7) .
C44 H44 0.9500 .
C45 C46 1.391(7) .
C45 C48 1.495(7) .
C46 H46 0.9500 .
C47 F32 1.339(6) .
C47 F33 1.342(6) .
C47 F31 1.347(6) .
C48 F34 1.329(7) .
C48 F36 1.341(6) .
C48 F35 1.343(6) .
C49 C50 1.397(7) .
C49 C54 1.404(7) .
C49 B2 1.649(7) .
C50 C51 1.404(7) .
C50 H50 0.9500 .
C51 C52 1.376(7) .
C51 C55 1.497(7) .
C52 C53 1.380(7) .
C52 H52 0.9500 .
C53 C54 1.395(7) .
C53 C56 1.503(8) .
C54 H54 0.9500 .
C55 F37 1.332(7) .
C55 F39 1.332(6) .
C55 F38 1.332(7) .
C56 F41A 1.291(8) .
C56 F42A 1.312(8) .
C56 F41B 1.330(10) .
C56 F42B 1.340(10) .
C56 F40B 1.348(10) .
C56 F40A 1.357(7) .
C57 C62 1.397(7) .
C57 C58 1.402(7) .
C57 B2 1.643(7) .
C58 C59 1.392(7) .
C58 H58 0.9500 .
C59 C60 1.389(8) .
C59 C63 1.507(8) .
C60 C61 1.378(7) .
C60 H60 0.9500 .
C61 C62 1.401(7) .
C61 C64 1.506(8) .
C62 H62 0.9500 .
C63 F44B 1.24(4) .
C63 F45B 1.28(3) .
C63 F44A 1.330(9) .
C63 F43B 1.330(10) .
C63 F43A 1.340(11) .
C63 F45A 1.341(12) .
C64 F46 1.325(6) .
C64 F47 1.339(7) .
C64 F48 1.341(7) .
C65 C70 1.503(8) 3_556
C65 Se1 1.951(6) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.509(8) .
C66 Se1 1.970(6) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 O1 1.419(7) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 O1 1.434(7) .
C68 C69 1.535(9) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 O2 1.407(7) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 O2 1.432(7) .
C70 C65 1.503(8) 3_556
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.468(11) .
C71 Se2 2.003(8) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 O3 1.380(8) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.458(10) .
C73 O3 1.476(9) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 O4 1.386(8) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75A O4 1.421(10) .
C75A C76A 1.524(10) .
C75A H75A 0.9900 .
C75A H75B 0.9900 .
C76A Se3A 1.953(10) .
C76A H76A 0.9900 .
C76A H76B 0.9900 .
C77A C78A 1.546(10) .
C77A Se3A 1.969(10) .
C77A H77A 0.9900 .
C77A H77B 0.9900 .
C78A O5A 1.412(10) .
C78A H78A 0.9900 .
C78A H78B 0.9900 .
C79A O5A 1.419(10) .
C79A C80A 1.44(4) .
C79A H79A 0.9900 .
C79A H79B 0.9900 .
C80A O6 1.42(3) .
C80A H80A 0.9900 .
C80A H80B 0.9900 .
C75B O4 1.496(11) .
C75B C76B 1.503(8) .
C75B H75C 0.9900 .
C75B H75D 0.9900 .
C76B Se3B 1.930(8) .
C76B H76C 0.9900 .
C76B H76D 0.9900 .
C77B C78B 1.558(9) .
C77B Se3B 1.952(9) .
C77B H77C 0.9900 .
C77B H77D 0.9900 .
C78B O5B 1.406(8) .
C78B H78C 0.9900 .
C78B H78D 0.9900 .
C79B O5B 1.473(17) .
C79B C80B 1.537(10) .
C79B H79C 0.9900 .
C79B H79D 0.9900 .
C80B O6 1.410(10) .
C80B H80C 0.9900 .
C80B H80D 0.9900 .
C81 O6 1.444(9) .
C81 C82 1.447(10) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 Se2 1.936(8) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C88 1.484(9) 3_655
C83 Se4 1.932(7) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C85 1.517(9) .
C84 Se4 1.975(6) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 O7 1.414(7) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 O7 1.442(7) .
C86 C87 1.538(9) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 O8 1.387(8) .
C87 K3 3.296(6) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 O8 1.443(7) .
C88 C83 1.484(9) 3_655
C88 H88A 0.9900 .
C88 H88B 0.9900 .
O1 K1 2.663(4) .
O2 K1 2.686(4) .
O3 K2 2.712(5) .
O4 K2 2.734(4) .
O5A K2 2.642(17) .
O5B K2 2.727(9) .
O6 K2 2.757(5) .
O7 K3 2.669(4) .
O8 K3 2.693(4) .
F1A K1 2.714(4) .
F7A K2 3.040(9) .
F8A K2 3.010(15) .
F3B K1 2.73(3) .
F8B K2 2.583(11) .
F25A K2 2.674(8) .
F25B K2 3.118(12) .
F26B K2 2.924(10) .
F31 K3 2.736(3) .
Se1 K1 3.3123(7) .
Se2 K2 3.3065(13) .
Se3A K2 3.307(4) .
Se3B K2 3.3269(19) .
Se4 K3 3.3167(7) .
K1 O1 2.663(4) 3_556
K1 O2 2.686(4) 3_556
K1 F1A 2.714(4) 3_556
K1 F3B 2.73(3) 3_556
K1 Se1 3.3124(7) 3_556
K1 C69 3.314(6) 3_556
K1 C68 3.530(6) 3_556
K3 O7 2.669(4) 3_655
K3 O8 2.693(4) 3_655
K3 F31 2.736(3) 3_655
K3 C87 3.296(6) 3_655
K3 Se4 3.3168(7) 3_655
K3 C86 3.526(6) 3_655
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
C6 C1 C2 C3 1.7(7) .
B1 C1 C2 C3 -172.8(5) .
C1 C2 C3 C4 -0.4(7) .
C1 C2 C3 C7 177.7(4) .
C2 C3 C4 C5 -1.2(7) .
C7 C3 C4 C5 -179.4(4) .
C3 C4 C5 C6 1.5(7) .
C3 C4 C5 C8 -179.8(5) .
C4 C5 C6 C1 -0.2(8) .
C8 C5 C6 C1 -178.8(5) .
C2 C1 C6 C5 -1.4(7) .
B1 C1 C6 C5 173.3(4) .
C2 C3 C7 F3A -136.1(5) .
C4 C3 C7 F3A 42.1(6) .
C2 C3 C7 F1B -49(4) .
C4 C3 C7 F1B 130(4) .
C2 C3 C7 F1A 101.8(6) .
C4 C3 C7 F1A -80.0(6) .
C2 C3 C7 F3B 66(2) .
C4 C3 C7 F3B -116(2) .
C2 C3 C7 F2B 165(2) .
C4 C3 C7 F2B -16(2) .
C2 C3 C7 F2A -17.0(7) .
C4 C3 C7 F2A 161.2(5) .
C4 C5 C8 F6A 122.8(6) .
C6 C5 C8 F6A -58.5(7) .
C4 C5 C8 F4A 2.4(8) .
C6 C5 C8 F4A -178.9(6) .
C4 C5 C8 F5A -118.8(6) .
C6 C5 C8 F5A 59.8(7) .
C4 C5 C8 F6B -47(3) .
C6 C5 C8 F6B 132(3) .
C4 C5 C8 F5B 74(3) .
C6 C5 C8 F5B -107(3) .
C4 C5 C8 F4B -160(4) .
C6 C5 C8 F4B 19(4) .
C14 C9 C10 C11 -2.3(8) .
B1 C9 C10 C11 -179.1(5) .
C9 C10 C11 C12 1.7(10) .
C9 C10 C11 C15A 170.6(13) .
C9 C10 C11 C15B -168.2(7) .
C10 C11 C12 C13 0.9(11) .
C15A C11 C12 C13 -170.3(10) .
C15B C11 C12 C13 168.2(9) .
C11 C12 C13 C14 -2.7(10) .
C11 C12 C13 C16 178.4(8) .
C12 C13 C14 C9 2.1(10) .
C16 C13 C14 C9 -179.0(7) .
C10 C9 C14 C13 0.4(8) .
B1 C9 C14 C13 177.2(5) .
C12 C11 C15A F7A 51.5(17) .
C10 C11 C15A F7A -118.6(17) .
C15B C11 C15A F7A -163(3) .
C12 C11 C15A F8A 177.3(13) .
C10 C11 C15A F8A 7(2) .
C15B C11 C15A F8A -37.6(18) .
C12 C11 C15A F9A -67.3(18) .
C10 C11 C15A F9A 122.7(14) .
C15B C11 C15A F9A 78(3) .
C12 C11 C15B F7B -108.5(16) .
C10 C11 C15B F7B 60.1(16) .
C15A C11 C15B F7B -154(3) .
C12 C11 C15B F8B 125.9(13) .
C10 C11 C15B F8B -65.5(14) .
C15A C11 C15B F8B 80(2) .
C12 C11 C15B F9B 12.4(18) .
C10 C11 C15B F9B -179.0(11) .
C15A C11 C15B F9B -33.2(19) .
C14 C13 C16 F10 54.5(11) .
C12 C13 C16 F10 -126.6(9) .
C14 C13 C16 F11 178.6(8) .
C12 C13 C16 F11 -2.6(13) .
C14 C13 C16 F12 -62.9(10) .
C12 C13 C16 F12 115.9(8) .
C22 C17 C18 C19 0.1(7) .
B1 C17 C18 C19 179.2(5) .
C17 C18 C19 C20 1.1(8) .
C17 C18 C19 C23 -179.9(5) .
C18 C19 C20 C21 -0.9(7) .
C23 C19 C20 C21 -179.9(5) .
C19 C20 C21 C22 -0.3(7) .
C19 C20 C21 C24 179.7(5) .
C18 C17 C22 C21 -1.3(7) .
B1 C17 C22 C21 179.6(5) .
C20 C21 C22 C17 1.5(8) .
C24 C21 C22 C17 -178.5(5) .
C20 C19 C23 F13 -16.2(7) .
C18 C19 C23 F13 164.8(5) .
C20 C19 C23 F14 106.5(6) .
C18 C19 C23 F14 -72.5(7) .
C20 C19 C23 F15 -136.1(5) .
C18 C19 C23 F15 44.9(7) .
C20 C21 C24 F17A -156.7(14) .
C22 C21 C24 F17A 23.3(16) .
C20 C21 C24 F16B 112(3) .
C22 C21 C24 F16B -68(3) .
C20 C21 C24 F16A -33.9(14) .
C22 C21 C24 F16A 146.2(13) .
C20 C21 C24 F17B -13(3) .
C22 C21 C24 F17B 167(3) .
C20 C21 C24 F18B -133(2) .
C22 C21 C24 F18B 47(2) .
C20 C21 C24 F18A 82.1(13) .
C22 C21 C24 F18A -97.9(13) .
C30 C25 C26 C27 1.6(8) .
B1 C25 C26 C27 -176.9(5) .
C25 C26 C27 C28 -0.9(9) .
C25 C26 C27 C31 179.8(6) .
C26 C27 C28 C29 0.5(9) .
C31 C27 C28 C29 179.8(6) .
C27 C28 C29 C30 -0.9(8) .
C27 C28 C29 C32 -179.9(5) .
C26 C25 C30 C29 -2.0(7) .
B1 C25 C30 C29 176.5(5) .
C28 C29 C30 C25 1.7(8) .
C32 C29 C30 C25 -179.3(5) .
C26 C27 C31 F21 85.1(7) .
C28 C27 C31 F21 -94.2(8) .
C26 C27 C31 F19 -36.5(9) .
C28 C27 C31 F19 144.2(6) .
C26 C27 C31 F20 -155.0(6) .
C28 C27 C31 F20 25.7(9) .
C28 C29 C32 F23 104.7(6) .
C30 C29 C32 F23 -74.3(6) .
C28 C29 C32 F22 -16.0(8) .
C30 C29 C32 F22 165.0(5) .
C28 C29 C32 F24 -136.1(6) .
C30 C29 C32 F24 44.9(7) .
C38 C33 C34 C35 -0.4(7) .
B2 C33 C34 C35 -175.9(5) .
C33 C34 C35 C36 1.3(9) .
C33 C34 C35 C39 179.5(5) .
C34 C35 C36 C37 -1.7(9) .
C39 C35 C36 C37 -179.9(6) .
C35 C36 C37 C38 1.2(9) .
C35 C36 C37 C40 -179.8(6) .
C34 C33 C38 C37 -0.1(8) .
B2 C33 C38 C37 175.3(5) .
C36 C37 C38 C33 -0.3(9) .
C40 C37 C38 C33 -179.3(6) .
C36 C35 C39 F27B -33.2(13) .
C34 C35 C39 F27B 148.7(11) .
C36 C35 C39 F25A 171.0(8) .
C34 C35 C39 F25A -7.2(10) .
C36 C35 C39 F26A 34.2(8) .
C34 C35 C39 F26A -144.0(6) .
C36 C35 C39 F25B -158.1(8) .
C34 C35 C39 F25B 23.8(10) .
C36 C35 C39 F26B 92.1(8) .
C34 C35 C39 F26B -86.1(8) .
C36 C35 C39 F27A -73.9(8) .
C34 C35 C39 F27A 108.0(7) .
C36 C37 C40 F29B 120(2) .
C38 C37 C40 F29B -61(2) .
C36 C37 C40 F28B -10(3) .
C38 C37 C40 F28B 169(3) .
C36 C37 C40 F30B -120(2) .
C38 C37 C40 F30B 59(2) .
C36 C37 C40 F29A 144.3(15) .
C38 C37 C40 F29A -36.7(16) .
C36 C37 C40 F28A 21.2(17) .
C38 C37 C40 F28A -159.8(15) .
C36 C37 C40 F30A -100.2(15) .
C38 C37 C40 F30A 78.8(15) .
C46 C41 C42 C43 1.5(7) .
B2 C41 C42 C43 -172.8(4) .
C41 C42 C43 C44 -0.3(7) .
C41 C42 C43 C47 177.3(4) .
C42 C43 C44 C45 -1.1(7) .
C47 C43 C44 C45 -178.8(4) .
C43 C44 C45 C46 1.2(7) .
C43 C44 C45 C48 178.9(5) .
C44 C45 C46 C41 0.1(7) .
C48 C45 C46 C41 -177.7(5) .
C42 C41 C46 C45 -1.4(7) .
B2 C41 C46 C45 173.1(4) .
C42 C43 C47 F32 -131.1(5) .
C44 C43 C47 F32 46.5(6) .
C42 C43 C47 F33 -10.1(6) .
C44 C43 C47 F33 167.6(4) .
C42 C43 C47 F31 109.7(5) .
C44 C43 C47 F31 -72.6(6) .
C46 C45 C48 F34 61.0(6) .
C44 C45 C48 F34 -116.9(5) .
C46 C45 C48 F36 -177.8(4) .
C44 C45 C48 F36 4.3(7) .
C46 C45 C48 F35 -58.8(7) .
C44 C45 C48 F35 123.3(5) .
C54 C49 C50 C51 -1.3(7) .
B2 C49 C50 C51 177.0(4) .
C49 C50 C51 C52 1.7(7) .
C49 C50 C51 C55 179.5(5) .
C50 C51 C52 C53 -0.5(7) .
C55 C51 C52 C53 -178.2(5) .
C51 C52 C53 C54 -1.0(7) .
C51 C52 C53 C56 178.4(5) .
C52 C53 C54 C49 1.4(8) .
C56 C53 C54 C49 -178.0(5) .
C50 C49 C54 C53 -0.2(7) .
B2 C49 C54 C53 -178.5(5) .
C52 C51 C55 F37 95.5(6) .
C50 C51 C55 F37 -82.3(6) .
C52 C51 C55 F39 -24.2(7) .
C50 C51 C55 F39 158.1(5) .
C52 C51 C55 F38 -144.9(5) .
C50 C51 C55 F38 37.4(7) .
C52 C53 C56 F41A -173.2(7) .
C54 C53 C56 F41A 6.3(9) .
C52 C53 C56 F42A 62.0(8) .
C54 C53 C56 F42A -118.6(6) .
C52 C53 C56 F41B 1(2) .
C54 C53 C56 F41B -180(2) .
C52 C53 C56 F42B -144(3) .
C54 C53 C56 F42B 35(3) .
C52 C53 C56 F40B 106.1(17) .
C54 C53 C56 F40B -74.5(17) .
C52 C53 C56 F40A -53.8(7) .
C54 C53 C56 F40A 125.6(6) .
C62 C57 C58 C59 2.1(7) .
B2 C57 C58 C59 -174.2(5) .
C57 C58 C59 C60 -0.9(8) .
C57 C58 C59 C63 179.4(5) .
C58 C59 C60 C61 -0.8(8) .
C63 C59 C60 C61 178.9(5) .
C59 C60 C61 C62 1.0(8) .
C59 C60 C61 C64 -179.6(5) .
C58 C57 C62 C61 -1.9(7) .
B2 C57 C62 C61 174.4(5) .
C60 C61 C62 C57 0.3(8) .
C64 C61 C62 C57 -179.0(5) .
C60 C59 C63 F44B 44(3) .
C58 C59 C63 F44B -136(3) .
C60 C59 C63 F45B -69(2) .
C58 C59 C63 F45B 111(2) .
C60 C59 C63 F44A 20.6(12) .
C58 C59 C63 F44A -159.7(10) .
C60 C59 C63 F43B 173(2) .
C58 C59 C63 F43B -8(2) .
C60 C59 C63 F43A 139.3(11) .
C58 C59 C63 F43A -41.1(12) .
C60 C59 C63 F45A -102.4(16) .
C58 C59 C63 F45A 77.3(16) .
C60 C61 C64 F46 -26.1(7) .
C62 C61 C64 F46 153.3(5) .
C60 C61 C64 F47 -146.9(5) .
C62 C61 C64 F47 32.4(7) .
C60 C61 C64 F48 94.5(6) .
C62 C61 C64 F48 -86.1(6) .
Se1 C66 C67 O1 -72.6(5) .
O1 C68 C69 O2 65.5(6) .
Se2 C71 C72 O3 68.0(8) .
O3 C73 C74 O4 -71.6(9) .
O4 C75A C76A Se3A 67(2) .
Se3A C77A C78A O5A 74(2) .
O5A C79A C80A O6 -18(7) .
O4 C75B C76B Se3B 58.0(12) .
Se3B C77B C78B O5B 73.6(13) .
O5B C79B C80B O6 -82.1(17) .
O6 C81 C82 Se2 58.7(10) .
Se4 C84 C85 O7 -73.0(5) .
O7 C86 C87 O8 65.4(6) .
O7 C86 C87 K3 17.6(4) .
C30 C25 B1 C9 132.2(5) .
C26 C25 B1 C9 -49.5(6) .
C30 C25 B1 C17 11.9(7) .
C26 C25 B1 C17 -169.7(5) .
C30 C25 B1 C1 -109.0(5) .
C26 C25 B1 C1 69.4(6) .
C14 C9 B1 C25 159.5(5) .
C10 C9 B1 C25 -23.9(6) .
C14 C9 B1 C17 -79.6(6) .
C10 C9 B1 C17 96.9(6) .
C14 C9 B1 C1 39.4(6) .
C10 C9 B1 C1 -144.1(5) .
C22 C17 B1 C25 105.3(6) .
C18 C17 B1 C25 -73.7(6) .
C22 C17 B1 C9 -14.8(7) .
C18 C17 B1 C9 166.2(5) .
C22 C17 B1 C1 -133.2(5) .
C18 C17 B1 C1 47.8(6) .
C6 C1 B1 C25 161.0(4) .
C2 C1 B1 C25 -24.7(6) .
C6 C1 B1 C9 -79.6(5) .
C2 C1 B1 C9 94.7(5) .
C6 C1 B1 C17 39.5(6) .
C2 C1 B1 C17 -146.3(5) .
C42 C41 B2 C57 -25.8(6) .
C46 C41 B2 C57 160.3(4) .
C42 C41 B2 C33 95.2(5) .
C46 C41 B2 C33 -78.7(5) .
C42 C41 B2 C49 -146.8(4) .
C46 C41 B2 C49 39.3(6) .
C62 C57 B2 C41 -100.2(5) .
C58 C57 B2 C41 75.9(6) .
C62 C57 B2 C33 140.0(5) .
C58 C57 B2 C33 -43.9(6) .
C62 C57 B2 C49 20.6(7) .
C58 C57 B2 C49 -163.4(4) .
C38 C33 B2 C41 29.0(6) .
C34 C33 B2 C41 -155.9(4) .
C38 C33 B2 C57 149.3(5) .
C34 C33 B2 C57 -35.6(6) .
C38 C33 B2 C49 -90.1(6) .
C34 C33 B2 C49 85.0(5) .
C50 C49 B2 C41 44.1(6) .
C54 C49 B2 C41 -137.7(5) .
C50 C49 B2 C57 -76.5(6) .
C54 C49 B2 C57 101.7(5) .
C50 C49 B2 C33 162.5(4) .
C54 C49 B2 C33 -19.3(6) .
C66 C67 O1 C68 178.9(5) .
C66 C67 O1 K1 26.1(6) .
C69 C68 O1 C67 177.9(5) .
C69 C68 O1 K1 -26.3(6) .
C68 C69 O2 C70 157.7(5) .
C68 C69 O2 K1 -67.2(5) .
C65 C70 O2 C69 65.4(7) 3_556
C65 C70 O2 K1 -61.1(6) 3_556
C71 C72 O3 C73 173.7(6) .
C71 C72 O3 K2 -67.1(7) .
C74 C73 O3 C72 -164.7(6) .
C74 C73 O3 K2 66.3(6) .
C73 C74 O4 C75A -174.3(18) .
C73 C74 O4 C75B 172.8(8) .
C73 C74 O4 K2 33.0(8) .
C76A C75A O4 C74 161.7(14) .
C76A C75A O4 C75B -60(5) .
C76A C75A O4 K2 -56(3) .
C76B C75B O4 C74 157.5(8) .
C76B C75B O4 C75A 112(7) .
C76B C75B O4 K2 -65.2(10) .
C77A C78A O5A C79A 171(2) .
C77A C78A O5A K2 -57.6(19) .
C80A C79A O5A C78A 170(3) .
C80A C79A O5A K2 29(4) .
C77B C78B O5B C79B 167.5(9) .
C77B C78B O5B K2 -74.0(11) .
C80B C79B O5B C78B -160.4(11) .
C80B C79B O5B K2 72.0(9) .
C79B C80B O6 C80A 7(11) .
C79B C80B O6 C81 -171.8(12) .
C79B C80B O6 K2 46.0(18) .
C79A C80A O6 C80B 140(16) .
C79A C80A O6 C81 141(4) .
C79A C80A O6 K2 -5(5) .
C82 C81 O6 C80B 164.5(14) .
C82 C81 O6 C80A 164(3) .
C82 C81 O6 K2 -57.3(9) .
C84 C85 O7 C86 -179.0(5) .
C84 C85 O7 K3 27.2(6) .
C87 C86 O7 C85 178.8(5) .
C87 C86 O7 K3 -24.2(5) .
C86 C87 O8 C88 157.5(5) .
K3 C87 O8 C88 -134.2(5) .
C86 C87 O8 K3 -68.2(5) .
C83 C88 O8 C87 64.6(7) 3_655
C83 C88 O8 K3 -60.7(7) 3_655
F3A C7 F1A K1 -169.7(6) .
F1B C7 F1A K1 106(3) .
F3B C7 F1A K1 35(3) .
F2B C7 F1A K1 -139(2) .
F2A C7 F1A K1 79.0(9) .
C3 C7 F1A K1 -44.2(10) .
F8A C15A F7A K2 -7.8(15) .
F9A C15A F7A K2 -122.3(12) .
C11 C15A F7A K2 116.9(14) .
F7A C15A F8A K2 7.9(15) .
F9A C15A F8A K2 119.4(14) .
C11 C15A F8A K2 -125.3(11) .
F3A C7 F3B K1 -69(6) .
F1B C7 F3B K1 -154(5) .
F1A C7 F3B K1 -32(3) .
F2B C7 F3B K1 -27(5) .
F2A C7 F3B K1 -169(5) .
C3 C7 F3B K1 80(5) .
F7B C15B F8B K2 126.1(18) .
F9B C15B F8B K2 14(3) .
C11 C15B F8B K2 -101.3(19) .
F27B C39 F25A K2 68.2(15) .
F26A C39 F25A K2 -1.7(13) .
F25B C39 F25A K2 133(2) .
F26B C39 F25A K2 -34.4(9) .
F27A C39 F25A K2 104.9(9) .
C35 C39 F25A K2 -137.0(7) .
F27B C39 F25B K2 98.0(9) .
F25A C39 F25B K2 -28.7(15) .
F26A C39 F25B K2 33.2(12) .
F26B C39 F25B K2 -16.3(7) .
F27A C39 F25B K2 123.6(6) .
C35 C39 F25B K2 -131.2(5) .
F27B C39 F26B K2 -94.1(10) .
F25A C39 F26B K2 24.5(6) .
F26A C39 F26B K2 -118.8(8) .
F25B C39 F26B K2 18.4(9) .
F27A C39 F26B K2 -65.5(13) .
C35 C39 F26B K2 135.8(5) .
F32 C47 F31 K3 -168.5(4) .
F33 C47 F31 K3 78.3(7) .
C43 C47 F31 K3 -45.2(8) .
