#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:44:30 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171231 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036250.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_7036250
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 S4'
_chemical_formula_sum            'C88 H72 B2 F48 K2 O8 S4'
_chemical_formula_weight         2397.51
_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                 97.6620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9189(12)
_cell_length_b                   13.6483(10)
_cell_length_c                   44.153(3)
_cell_measurement_reflns_used    63368
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     10104.5(12)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Left)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            79011
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.941
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             4832
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/hexane'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1604
_refine_ls_number_reflns         17773
_refine_ls_number_restraints     2091
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10433
_reflns_number_total             17773
_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_original_cell_volume        10104.4(13)
_cod_database_code               7036250
_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   0.945
_shelx_estimated_absorpt_t_max   0.975
_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 0.3616(2) 0.4953(3) 0.11657(9) 0.0245(9) Uani 1 1 d . U . . .
C2 C 0.4390(2) 0.4897(3) 0.10826(9) 0.0261(9) Uani 1 1 d . U . . .
H2 H 0.4680 0.4303 0.1118 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4744(2) 0.5671(3) 0.09511(9) 0.0274(9) Uani 1 1 d . U . . .
C4 C 0.4347(2) 0.6550(3) 0.08908(9) 0.0286(9) Uani 1 1 d . U . . .
H4 H 0.4589 0.7081 0.0799 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3576(2) 0.6630(3) 0.09695(9) 0.0282(9) Uani 1 1 d . U . . .
C6 C 0.3223(2) 0.5850(3) 0.11023(9) 0.0264(9) Uani 1 1 d . U . . .
H6 H 0.2697 0.5926 0.1152 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5583(3) 0.5594(3) 0.08764(10) 0.0331(10) Uani 1 1 d . U . . .
C8 C 0.3118(3) 0.7567(3) 0.09156(11) 0.0375(11) Uani 1 1 d . U . . .
C9 C 0.3373(2) 0.4327(3) 0.17215(9) 0.0284(9) Uani 1 1 d . U . . .
C10 C 0.3357(2) 0.3588(3) 0.19420(10) 0.0312(10) Uani 1 1 d . U . . .
H10 H 0.3311 0.2924 0.1877 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3406(3) 0.3798(4) 0.22534(10) 0.0375(10) Uani 1 1 d . U . . .
C12 C 0.3465(3) 0.4753(4) 0.23584(11) 0.0466(12) Uani 1 1 d . U . . .
H12 H 0.3477 0.4898 0.2569 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3507(3) 0.5491(4) 0.21461(11) 0.0418(11) Uani 1 1 d . U . . .
C14 C 0.3462(2) 0.5277(3) 0.18384(10) 0.0330(10) Uani 1 1 d . U . . .
H14 H 0.3493 0.5802 0.1699 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3425(3) 0.2965(4) 0.24757(10) 0.0529(13) Uani 1 1 d D U . . .
C16 C 0.3602(4) 0.6537(4) 0.22506(12) 0.0576(14) Uani 1 1 d . U . . .
C17 C 0.2239(2) 0.4050(3) 0.12454(9) 0.0252(9) Uani 1 1 d . U . . .
C18 C 0.1693(2) 0.3884(3) 0.14531(10) 0.0292(9) Uani 1 1 d . U . . .
H18 H 0.1888 0.3805 0.1664 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0876(2) 0.3832(3) 0.13604(10) 0.0309(10) Uani 1 1 d . U . . .
C20 C 0.0562(2) 0.3926(3) 0.10541(10) 0.0279(9) Uani 1 1 d . U . . .
H20 H 0.0004 0.3885 0.0991 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1089(2) 0.4080(3) 0.08431(10) 0.0292(9) Uani 1 1 d . U . . .
C22 C 0.1911(2) 0.4159(3) 0.09405(9) 0.0265(9) Uani 1 1 d . U . . .
H22 H 0.2257 0.4292 0.0793 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0306(3) 0.3677(4) 0.15903(11) 0.0452(12) Uani 1 1 d . U . . .
C24 C 0.0781(3) 0.4219(3) 0.05173(10) 0.0355(10) Uani 1 1 d . U . . .
C25 C 0.3599(2) 0.3026(3) 0.12733(9) 0.0272(9) Uani 1 1 d . U . . .
C26 C 0.4365(3) 0.2748(3) 0.14113(10) 0.0330(10) Uani 1 1 d . U . . .
H26 H 0.4635 0.3152 0.1567 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4745(3) 0.1897(3) 0.13261(11) 0.0372(10) Uani 1 1 d . U . . .
C28 C 0.4368(3) 0.1283(3) 0.11031(11) 0.0374(10) Uani 1 1 d . U . . .
H28 H 0.4629 0.0712 0.1043 0.045 Uiso 1 1 calc R U . . .
C29 C 0.3604(3) 0.1515(3) 0.09690(10) 0.0322(10) Uani 1 1 d . U . . .
C30 C 0.3227(3) 0.2372(3) 0.10561(9) 0.0282(9) Uani 1 1 d . U . . .
H30 H 0.2699 0.2509 0.0964 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5563(3) 0.1658(3) 0.14692(11) 0.0485(12) Uani 1 1 d D U . . .
C32 C 0.3152(3) 0.0861(3) 0.07347(10) 0.0381(11) Uani 1 1 d . U . . .
C33 C 0.1599(2) 0.4067(3) 0.33366(9) 0.0290(9) Uani 1 1 d . U . . .
C34 C 0.1470(3) 0.3213(4) 0.31583(10) 0.0352(10) Uani 1 1 d . U . . .
H34 H 0.1495 0.2594 0.3258 0.042 Uiso 1 1 calc R U . . .
C35 C 0.1309(3) 0.3247(4) 0.28442(11) 0.0410(11) Uani 1 1 d . U . . .
C36 C 0.1290(3) 0.4126(4) 0.26902(10) 0.0448(12) Uani 1 1 d . U . . .
H36 H 0.1185 0.4144 0.2473 0.054 Uiso 1 1 calc R U . . .
C37 C 0.1428(3) 0.4985(4) 0.28580(10) 0.0390(11) Uani 1 1 d . U . . .
C38 C 0.1573(2) 0.4956(3) 0.31760(9) 0.0315(10) Uani 1 1 d . U . . .
H38 H 0.1657 0.5552 0.3287 0.038 Uiso 1 1 calc R U . . .
C39 C 0.1119(3) 0.2280(4) 0.26829(12) 0.0549(14) Uani 1 1 d . U . . .
C40 C 0.1419(3) 0.5960(5) 0.27076(12) 0.0559(14) Uani 1 1 d . U . . .
C41 C 0.1433(2) 0.4962(3) 0.38680(9) 0.0268(9) Uani 1 1 d . U . . .
C42 C 0.0688(2) 0.4980(3) 0.39782(9) 0.0311(10) Uani 1 1 d . U . . .
H42 H 0.0388 0.4392 0.3977 0.037 Uiso 1 1 calc R U . . .
C43 C 0.0380(3) 0.5829(3) 0.40886(9) 0.0350(10) Uani 1 1 d . U . . .
C44 C 0.0793(3) 0.6705(3) 0.41017(9) 0.0347(10) Uani 1 1 d . U . . .
H44 H 0.0578 0.7284 0.4178 0.042 Uiso 1 1 calc R U . . .
C45 C 0.1532(3) 0.6706(3) 0.39995(9) 0.0308(9) Uani 1 1 d . U . . .
C46 C 0.1847(3) 0.5853(3) 0.38879(9) 0.0287(9) Uani 1 1 d . U . . .
H46 H 0.2360 0.5879 0.3823 0.034 Uiso 1 1 calc R U . . .
C47 C -0.0444(3) 0.5828(3) 0.41823(10) 0.0484(12) Uani 1 1 d D U . . .
C48 C 0.1998(3) 0.7636(4) 0.40178(12) 0.0425(11) Uani 1 1 d D U . . .
C49 C 0.2768(2) 0.3947(3) 0.38115(9) 0.0269(9) Uani 1 1 d . U . . .
C50 C 0.3112(2) 0.4147(3) 0.41113(10) 0.0295(9) Uani 1 1 d . U . . .
H50 H 0.2772 0.4327 0.4257 0.035 Uiso 1 1 calc R U . . .
C51 C 0.3929(2) 0.4094(3) 0.42070(10) 0.0296(9) Uani 1 1 d . U . . .
C52 C 0.4449(3) 0.3847(3) 0.39993(10) 0.0302(9) Uani 1 1 d . U . . .
H52 H 0.5009 0.3824 0.4060 0.036 Uiso 1 1 calc R U . . .
C53 C 0.4120(2) 0.3635(3) 0.37009(10) 0.0303(9) Uani 1 1 d . U . . .
C54 C 0.3305(2) 0.3680(3) 0.36100(10) 0.0275(9) Uani 1 1 d . U . . .
H54 H 0.3104 0.3525 0.3404 0.033 Uiso 1 1 calc R U . . .
C55 C 0.4251(3) 0.4325(4) 0.45291(11) 0.0423(11) Uani 1 1 d D U . . .
C56 C 0.4674(3) 0.3327(4) 0.34792(11) 0.0446(12) Uani 1 1 d . U . . .
C57 C 0.1381(3) 0.2997(3) 0.38225(10) 0.0306(9) Uani 1 1 d . U . . .
C58 C 0.1770(3) 0.2287(3) 0.40128(10) 0.0296(9) Uani 1 1 d . U . . .
H58 H 0.2319 0.2376 0.4087 0.035 Uiso 1 1 calc R U . . .
C59 C 0.1383(3) 0.1440(3) 0.41004(10) 0.0328(10) Uani 1 1 d . U . . .
C60 C 0.0588(3) 0.1286(3) 0.40000(11) 0.0386(11) Uani 1 1 d . U . . .
H60 H 0.0325 0.0718 0.4060 0.046 Uiso 1 1 calc R U . . .
C61 C 0.0179(3) 0.1973(3) 0.38096(11) 0.0384(11) Uani 1 1 d . U . . .
C62 C 0.0570(3) 0.2792(3) 0.37205(11) 0.0358(10) Uani 1 1 d . U . . .
H62 H 0.0279 0.3240 0.3584 0.043 Uiso 1 1 calc R U . . .
C63 C 0.1858(3) 0.0733(3) 0.43101(11) 0.0402(11) Uani 1 1 d . U . . .
C64 C -0.0674(3) 0.1822(4) 0.36905(15) 0.0580(15) Uani 1 1 d . U . . .
C65 C 0.2986(3) 0.6080(4) -0.00739(11) 0.0450(12) Uani 1 1 d . U . . .
H65A H 0.2498 0.6487 -0.0098 0.054 Uiso 1 1 calc R U . . .
H65B H 0.3056 0.5807 -0.0276 0.054 Uiso 1 1 calc R U . . .
C66 C 0.2899(3) 0.5265(4) 0.01436(11) 0.0448(12) Uani 1 1 d . U . . .
H66A H 0.2927 0.5526 0.0354 0.054 Uiso 1 1 calc R U . . .
H66B H 0.2374 0.4944 0.0090 0.054 Uiso 1 1 calc R U . . .
C67A C 0.3543(8) 0.3708(12) 0.0319(5) 0.041(3) Uani 0.607(10) 1 d D U P A 1
H67A H 0.3051 0.3324 0.0259 0.049 Uiso 0.607(10) 1 calc R U P A 1
H67B H 0.3545 0.3915 0.0534 0.049 Uiso 0.607(10) 1 calc R U P A 1
C68A C 0.4254(9) 0.3051(8) 0.0301(3) 0.039(2) Uani 0.607(10) 1 d . U P A 1
H68A H 0.4205 0.2452 0.0423 0.047 Uiso 0.607(10) 1 calc R U P A 1
H68B H 0.4268 0.2852 0.0086 0.047 Uiso 0.607(10) 1 calc R U P A 1
C69A C 0.5640(5) 0.2916(6) 0.04929(19) 0.039(2) Uani 0.607(10) 1 d . U P A 1
H69A H 0.5511 0.2427 0.0645 0.047 Uiso 0.607(10) 1 calc R U P A 1
H69B H 0.6081 0.3328 0.0592 0.047 Uiso 0.607(10) 1 calc R U P A 1
C70A C 0.5924(6) 0.2378(8) 0.0225(2) 0.036(2) Uani 0.607(10) 1 d . U P A 1
H70A H 0.5504 0.1912 0.0140 0.043 Uiso 0.607(10) 1 calc R U P A 1
H70B H 0.6405 0.1993 0.0302 0.043 Uiso 0.607(10) 1 calc R U P A 1
C67B C 0.3302(13) 0.3765(16) 0.0309(8) 0.042(5) Uani 0.393(10) 1 d D U P A 2
H67C H 0.2731 0.3593 0.0257 0.050 Uiso 0.393(10) 1 calc R U P A 2
H67D H 0.3414 0.3908 0.0530 0.050 Uiso 0.393(10) 1 calc R U P A 2
C68B C 0.3820(11) 0.2986(12) 0.0220(4) 0.040(3) Uani 0.393(10) 1 d . U P A 2
H68C H 0.3719 0.2375 0.0330 0.048 Uiso 0.393(10) 1 calc R U P A 2
H68D H 0.3693 0.2861 -0.0002 0.048 Uiso 0.393(10) 1 calc R U P A 2
C69B C 0.5142(7) 0.2405(9) 0.0324(3) 0.037(3) Uani 0.393(10) 1 d . U P A 2
H69C H 0.5003 0.1955 0.0149 0.044 Uiso 0.393(10) 1 calc R U P A 2
H69D H 0.5069 0.2052 0.0514 0.044 Uiso 0.393(10) 1 calc R U P A 2
C70B C 0.5994(9) 0.2739(13) 0.0337(3) 0.034(3) Uani 0.393(10) 1 d . U P A 2
H70C H 0.6362 0.2195 0.0404 0.041 Uiso 0.393(10) 1 calc R U P A 2
H70D H 0.6101 0.3288 0.0483 0.041 Uiso 0.393(10) 1 calc R U P A 2
C71 C 0.2194(3) 0.0188(5) 0.15851(11) 0.0574(15) Uani 1 1 d . U . . .
H71A H 0.2052 -0.0492 0.1635 0.069 Uiso 1 1 calc R U . . .
H71B H 0.2031 0.0293 0.1364 0.069 Uiso 1 1 calc R U . . .
C72 C 0.3077(3) 0.0328(4) 0.16591(11) 0.0519(13) Uani 1 1 d . U . . .
H72A H 0.3358 -0.0061 0.1517 0.062 Uiso 1 1 calc R U . . .
H72B H 0.3215 0.1027 0.1636 0.062 Uiso 1 1 calc R U . . .
C73 C 0.4160(3) 0.0148(6) 0.20445(13) 0.0726(19) Uani 1 1 d . U . . .
H73A H 0.4284 0.0848 0.2085 0.087 Uiso 1 1 calc R U . . .
H73B H 0.4442 -0.0071 0.1874 0.087 Uiso 1 1 calc R U . . .
C74 C 0.4425(4) -0.0440(5) 0.23217(14) 0.075(2) Uani 1 1 d . U . . .
H74A H 0.4219 -0.1117 0.2293 0.090 Uiso 1 1 calc R U . . .
H74B H 0.5015 -0.0471 0.2356 0.090 Uiso 1 1 calc R U . . .
C75 C 0.4416(3) -0.0471(4) 0.28654(13) 0.0583(14) Uani 1 1 d . U . . .
H75A H 0.4984 -0.0650 0.2870 0.070 Uiso 1 1 calc R U . . .
H75B H 0.4108 -0.1079 0.2886 0.070 Uiso 1 1 calc R U . . .
C76 C 0.4321(3) 0.0217(4) 0.31260(12) 0.0529(14) Uani 1 1 d . U . . .
H76A H 0.4649 0.0808 0.3104 0.063 Uiso 1 1 calc R U . . .
H76B H 0.4539 -0.0107 0.3320 0.063 Uiso 1 1 calc R U . . .
C77 C 0.2910(4) -0.0523(6) 0.32941(15) 0.091(3) Uani 1 1 d . U . . .
H77A H 0.3173 -0.1094 0.3212 0.110 Uiso 1 1 calc R U . . .
H77B H 0.3023 -0.0544 0.3520 0.110 Uiso 1 1 calc R U . . .
C78 C 0.2022(3) -0.0581(6) 0.31978(12) 0.074(2) Uani 1 1 d . U . . .
H78A H 0.1794 -0.1122 0.3308 0.089 Uiso 1 1 calc R U . . .
H78B H 0.1767 0.0038 0.3249 0.089 Uiso 1 1 calc R U . . .
C79 C 0.1059(3) -0.0995(4) 0.27835(12) 0.0489(13) Uani 1 1 d . U . . .
H79A H 0.0713 -0.0438 0.2824 0.059 Uiso 1 1 calc R U . . .
H79B H 0.0910 -0.1568 0.2901 0.059 Uiso 1 1 calc R U . . .
C80 C 0.0940(3) -0.1229(4) 0.24518(12) 0.0573(14) Uani 1 1 d . U . . .
H80A H 0.1346 -0.1710 0.2406 0.069 Uiso 1 1 calc R U . . .
H80B H 0.0407 -0.1526 0.2395 0.069 Uiso 1 1 calc R U . . .
C81 C 0.0717(3) -0.0498(5) 0.19617(11) 0.0551(14) Uani 1 1 d . U . . .
H81A H 0.0171 -0.0772 0.1940 0.066 Uiso 1 1 calc R U . . .
H81B H 0.1065 -0.0969 0.1871 0.066 Uiso 1 1 calc R U . . .
C82 C 0.0710(3) 0.0456(5) 0.17965(12) 0.0559(14) Uani 1 1 d . U . . .
H82A H 0.0350 0.0911 0.1887 0.067 Uiso 1 1 calc R U . . .
H82B H 0.0482 0.0347 0.1581 0.067 Uiso 1 1 calc R U . . .
C83A C 0.0906(7) 0.7703(7) 0.5207(2) 0.038(3) Uani 0.572(9) 1 d D U P B 1
H83A H 0.1378 0.8097 0.5289 0.046 Uiso 0.572(9) 1 calc R U P B 1
H83B H 0.0493 0.8152 0.5106 0.046 Uiso 0.572(9) 1 calc R U P B 1
C84A C 0.0585(5) 0.7163(6) 0.5467(2) 0.033(2) Uani 0.572(9) 1 d . U P B 1
H84A H 0.1025 0.6778 0.5580 0.040 Uiso 0.572(9) 1 calc R U P B 1
H84B H 0.0419 0.7656 0.5611 0.040 Uiso 0.572(9) 1 calc R U P B 1
C85A C -0.0783(8) 0.7011(9) 0.5239(3) 0.037(3) Uani 0.572(9) 1 d . U P B 1
H85A H -0.0743 0.7151 0.5021 0.044 Uiso 0.572(9) 1 calc R U P B 1
H85B H -0.0854 0.7638 0.5345 0.044 Uiso 0.572(9) 1 calc R U P B 1
C86A C -0.1485(6) 0.6321(9) 0.5266(3) 0.040(3) Uani 0.572(9) 1 d D U P B 1
H86A H -0.1464 0.6127 0.5483 0.048 Uiso 0.572(9) 1 calc R U P B 1
H86B H -0.1986 0.6690 0.5210 0.048 Uiso 0.572(9) 1 calc R U P B 1
C83B C 0.0900(8) 0.7326(10) 0.5297(3) 0.037(3) Uani 0.428(9) 1 d D U P B 2
H83C H 0.1005 0.6825 0.5459 0.044 Uiso 0.428(9) 1 calc R U P B 2
H83D H 0.1236 0.7903 0.5359 0.044 Uiso 0.428(9) 1 calc R U P B 2
C84B C 0.0034(6) 0.7622(8) 0.5266(2) 0.036(3) Uani 0.428(9) 1 d . U P B 2
H84C H -0.0060 0.8023 0.5445 0.043 Uiso 0.428(9) 1 calc R U P B 2
H84D H -0.0100 0.8025 0.5080 0.043 Uiso 0.428(9) 1 calc R U P B 2
C85B C -0.1287(8) 0.7033(10) 0.5160(3) 0.039(3) Uani 0.428(9) 1 d D U P B 2
H85C H -0.1413 0.7638 0.5268 0.047 Uiso 0.428(9) 1 calc R U P B 2
H85D H -0.1378 0.7167 0.4938 0.047 Uiso 0.428(9) 1 calc R U P B 2
C86B C -0.1806(9) 0.6269(13) 0.5230(5) 0.041(3) Uani 0.428(9) 1 d . U P B 2
H86C H -0.2367 0.6415 0.5147 0.050 Uiso 0.428(9) 1 calc R U P B 2
H86D H -0.1769 0.6164 0.5453 0.050 Uiso 0.428(9) 1 calc R U P B 2
C87 C -0.2143(3) 0.4763(4) 0.50887(12) 0.0549(13) Uani 1 1 d . U . . .
H87A H -0.2657 0.5084 0.5014 0.066 Uiso 1 1 calc R U . . .
H87B H -0.2162 0.4548 0.5302 0.066 Uiso 1 1 calc R U . . .
C88 C -0.2025(3) 0.3885(4) 0.48919(12) 0.0492(13) Uani 1 1 d . U . . .
H88A H -0.1933 0.4106 0.4686 0.059 Uiso 1 1 calc R U . . .
H88B H -0.2512 0.3474 0.4869 0.059 Uiso 1 1 calc R U . . .
B1 B 0.3211(3) 0.4085(4) 0.13509(11) 0.0274(10) Uani 1 1 d . U . . .
B2 B 0.1799(3) 0.3996(4) 0.37122(11) 0.0288(10) Uani 1 1 d . U . . .
F1 F 0.56220(17) 0.5613(3) 0.05746(6) 0.0669(10) Uani 1 1 d . U . . .
F2 F 0.59576(15) 0.4778(2) 0.09836(7) 0.0527(8) Uani 1 1 d . U . . .
F3 F 0.60486(16) 0.6326(2) 0.09943(7) 0.0532(8) Uani 1 1 d . U . . .
F4 F 0.24483(17) 0.7439(2) 0.07180(8) 0.0591(9) Uani 1 1 d . U . . .
F5 F 0.28917(19) 0.7929(2) 0.11679(7) 0.0567(8) Uani 1 1 d . U . . .
F6 F 0.35310(16) 0.82728(19) 0.07932(7) 0.0503(7) Uani 1 1 d . U . . .
F7A F 0.3079(8) 0.2118(7) 0.23507(13) 0.076(3) Uani 0.75(2) 1 d D U P C 1
F8A F 0.3168(8) 0.3245(10) 0.27399(18) 0.078(4) Uani 0.75(2) 1 d D U P C 1
F9A F 0.4154(5) 0.2617(11) 0.2558(3) 0.079(3) Uani 0.75(2) 1 d D U P C 1
F7B F 0.2741(14) 0.2470(18) 0.2386(5) 0.058(3) Uani 0.25(2) 1 d . U P C 2
F8B F 0.3106(15) 0.3160(19) 0.2732(4) 0.028(4) Uani 0.25(2) 1 d D U P C 2
F9B F 0.4169(10) 0.266(3) 0.2568(6) 0.040(5) Uani 0.25(2) 1 d D U P C 2
F10 F 0.3787(3) 0.6644(3) 0.25463(8) 0.1037(15) Uani 1 1 d . U . . .
F11 F 0.4154(2) 0.7007(3) 0.21173(9) 0.0816(12) Uani 1 1 d . U . . .
F12 F 0.2925(3) 0.7059(3) 0.21747(10) 0.0857(11) Uani 1 1 d . U . . .
F13 F 0.06393(17) 0.3763(3) 0.18753(7) 0.0723(11) Uani 1 1 d . U . . .
F14 F -0.0044(2) 0.2810(3) 0.15646(8) 0.0752(10) Uani 1 1 d . U . . .
F15 F -0.02951(18) 0.4332(3) 0.15517(7) 0.0678(10) Uani 1 1 d . U . . .
F16 F 0.12291(17) 0.3790(3) 0.03277(6) 0.0569(8) Uani 1 1 d . U . . .
F17 F 0.0750(3) 0.5159(2) 0.04316(8) 0.0877(13) Uani 1 1 d . U . . .
F18 F 0.00452(17) 0.3862(3) 0.04402(6) 0.0635(9) Uani 1 1 d . U . . .
F19A F 0.5687(8) 0.1949(13) 0.17662(19) 0.069(4) Uani 0.267(8) 1 d D U P D 1
F20A F 0.5685(13) 0.0715(5) 0.1532(4) 0.080(5) Uani 0.267(8) 1 d D U P D 1
F21A F 0.6108(7) 0.2266(13) 0.1382(4) 0.089(5) Uani 0.267(8) 1 d D U P D 1
F19B F 0.6014(2) 0.1278(4) 0.12613(12) 0.0752(19) Uani 0.733(8) 1 d D U P D 2
F20B F 0.5985(3) 0.2417(4) 0.15827(17) 0.0773(19) Uani 0.733(8) 1 d D U P D 2
F21B F 0.5596(4) 0.0977(6) 0.16777(17) 0.093(3) Uani 0.733(8) 1 d D U P D 2
F22 F 0.26940(17) 0.0208(2) 0.08545(7) 0.0514(8) Uani 1 1 d . U . . .
F23 F 0.36440(18) 0.0330(2) 0.05821(6) 0.0517(8) Uani 1 1 d . U . . .
F24 F 0.2672(2) 0.1347(2) 0.05230(7) 0.0688(10) Uani 1 1 d . U . . .
F25 F 0.16699(19) 0.1615(2) 0.27565(7) 0.0598(8) Uani 1 1 d . U . . .
F26 F 0.0435(2) 0.1856(3) 0.27605(9) 0.0799(11) Uani 1 1 d . U . . .
F27 F 0.0983(3) 0.2365(3) 0.23888(8) 0.0959(14) Uani 1 1 d . U . . .
F28 F 0.2085(2) 0.6465(3) 0.27847(10) 0.0973(14) Uani 1 1 d . U . . .
F29 F 0.0842(2) 0.6541(2) 0.27861(8) 0.0727(10) Uani 1 1 d . U . . .
F30 F 0.1314(3) 0.5914(3) 0.24062(8) 0.1068(15) Uani 1 1 d . U . . .
F31A F -0.0514(4) 0.6000(8) 0.44702(11) 0.079(2) Uani 0.583(8) 1 d D U P B 1
F32A F -0.0854(3) 0.4968(3) 0.41175(17) 0.064(2) Uani 0.583(8) 1 d D U P B 1
F33A F -0.0932(4) 0.6451(5) 0.4015(2) 0.0468(19) Uani 0.583(8) 1 d . U P B 1
F34A F 0.2313(5) 0.7911(6) 0.42966(12) 0.074(2) Uani 0.740(13) 1 d . U P E 1
F35A F 0.1566(3) 0.8434(3) 0.39112(16) 0.0560(19) Uani 0.740(13) 1 d . U P E 1
F36A F 0.2622(5) 0.7656(5) 0.3861(2) 0.088(3) Uani 0.740(13) 1 d . U P E 1
F37A F 0.3881(10) 0.3765(10) 0.4716(3) 0.057(3) Uani 0.54(3) 1 d . U P F 1
F38A F 0.4027(12) 0.5220(7) 0.4625(2) 0.074(4) Uani 0.54(3) 1 d D U P F 1
F39A F 0.5024(5) 0.4236(18) 0.4620(3) 0.082(5) Uani 0.54(3) 1 d D U P F 1
F31B F -0.0479(4) 0.6580(6) 0.43921(17) 0.045(2) Uani 0.417(8) 1 d D U P B 2
F32B F -0.1036(6) 0.6069(10) 0.3972(2) 0.069(3) Uani 0.417(8) 1 d D U P B 2
F33B F -0.0483(5) 0.5136(6) 0.4387(2) 0.066(2) Uani 0.417(8) 1 d D U P B 2
F34B F 0.2233(13) 0.7789(17) 0.3751(3) 0.076(6) Uani 0.260(13) 1 d D U P E 2
F35B F 0.2611(9) 0.7472(12) 0.4227(4) 0.060(5) Uani 0.260(13) 1 d . U P E 2
F36B F 0.1557(9) 0.8305(12) 0.4128(6) 0.077(5) Uani 0.260(13) 1 d . U P E 2
F37B F 0.3821(10) 0.4129(18) 0.4748(3) 0.073(5) Uani 0.46(3) 1 d D U P F 2
F38B F 0.4517(15) 0.5275(7) 0.4549(3) 0.076(5) Uani 0.46(3) 1 d . U P F 2
F39B F 0.4936(9) 0.3832(11) 0.4596(4) 0.054(4) Uani 0.46(3) 1 d . U P F 2
F40 F 0.4719(2) 0.2363(2) 0.34505(9) 0.0777(11) Uani 1 1 d . U . . .
F41 F 0.54184(16) 0.3628(3) 0.35591(7) 0.0621(9) Uani 1 1 d . U . . .
F42 F 0.44397(16) 0.3690(2) 0.31967(6) 0.0527(8) Uani 1 1 d . U . . .
F43 F 0.2274(2) 0.1171(2) 0.45524(8) 0.0795(12) Uani 1 1 d . U . . .
F44 F 0.23878(16) 0.0237(2) 0.41749(7) 0.0529(8) Uani 1 1 d . U . . .
F45 F 0.14023(18) 0.0057(2) 0.44249(7) 0.0578(8) Uani 1 1 d . U . . .
F46 F -0.0781(2) 0.1324(4) 0.34278(10) 0.1009(14) Uani 1 1 d . U . . .
F47 F -0.10747(18) 0.1311(3) 0.38775(9) 0.0781(11) Uani 1 1 d . U . . .
F48 F -0.10777(18) 0.2659(3) 0.36383(10) 0.0884(13) Uani 1 1 d . U . . .
S1 S 0.38512(7) 0.68423(9) 0.00675(3) 0.0402(3) Uani 1 1 d . U . . .
S2 S 0.16692(7) 0.10453(11) 0.18025(3) 0.0460(3) Uani 1 1 d . U . . .
S3 S 0.33095(8) 0.06029(13) 0.31541(3) 0.0595(4) Uani 1 1 d . U . . .
S4 S 0.11793(7) 0.68271(9) 0.49352(3) 0.0432(3) Uani 1 1 d D U . . .
K1 K 0.5000 0.5000 0.0000 0.0363(3) Uani 1 2 d S U P A .
K2 K 0.25251(5) 0.03205(8) 0.24572(2) 0.0356(3) Uani 1 1 d . U . . .
K3 K 0.0000 0.5000 0.5000 0.0483(4) Uani 1 2 d S U P B .
O1 O 0.3520(2) 0.4574(2) 0.01284(7) 0.0411(8) Uani 1 1 d D U . . .
O2A O 0.4947(5) 0.3531(5) 0.04086(17) 0.0406(17) Uani 0.607(10) 1 d . U P A 1
O2B O 0.4643(9) 0.3251(11) 0.0290(3) 0.043(3) Uani 0.393(10) 1 d . U P A 2
O3 O 0.33169(19) 0.0019(3) 0.19651(8) 0.0493(9) Uani 1 1 d . U . . .
O4 O 0.41355(19) -0.0002(3) 0.25862(8) 0.0477(9) Uani 1 1 d . U . . .
O5 O 0.18728(19) -0.0748(3) 0.28779(8) 0.0512(9) Uani 1 1 d . U . . .
O6 O 0.10044(19) -0.0358(3) 0.22774(7) 0.0455(8) Uani 1 1 d . U . . .
O7A O -0.0077(4) 0.6514(4) 0.53796(15) 0.0306(15) Uani 0.572(9) 1 d . U P B 1
O7B O -0.0464(7) 0.6788(8) 0.5248(3) 0.033(2) Uani 0.428(9) 1 d D U P B 2
O8 O -0.1517(2) 0.5435(3) 0.50815(8) 0.0528(9) Uani 1 1 d D U . . .
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'
S S 0.1246 0.1234 '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'
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 115.3(4) . .
C6 C1 B1 120.8(3) . .
C2 C1 B1 123.7(4) . .
C3 C2 C1 122.6(4) . .
C3 C2 H2 118.7 . .
C1 C2 H2 118.7 . .
C2 C3 C4 121.2(4) . .
C2 C3 C7 120.9(4) . .
C4 C3 C7 117.9(4) . .
C3 C4 C5 117.7(4) . .
C3 C4 H4 121.1 . .
C5 C4 H4 121.1 . .
C6 C5 C4 120.9(4) . .
C6 C5 C8 118.6(4) . .
C4 C5 C8 120.5(4) . .
C5 C6 C1 122.3(4) . .
C5 C6 H6 118.9 . .
C1 C6 H6 118.9 . .
F3 C7 F2 105.0(4) . .
F3 C7 F1 105.6(4) . .
F2 C7 F1 106.5(4) . .
F3 C7 C3 112.8(4) . .
F2 C7 C3 113.4(4) . .
F1 C7 C3 112.9(4) . .
F5 C8 F6 107.2(4) . .
F5 C8 F4 106.4(4) . .
F6 C8 F4 105.7(4) . .
F5 C8 C5 112.8(4) . .
F6 C8 C5 112.9(4) . .
F4 C8 C5 111.4(4) . .
C14 C9 C10 115.0(4) . .
C14 C9 B1 123.1(4) . .
C10 C9 B1 121.7(4) . .
C11 C10 C9 122.1(4) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C12 C11 C10 121.1(4) . .
C12 C11 C15 120.1(4) . .
C10 C11 C15 118.8(4) . .
C11 C12 C13 117.9(4) . .
C11 C12 H12 121.1 . .
C13 C12 H12 121.1 . .
C14 C13 C12 120.7(5) . .
C14 C13 C16 119.6(5) . .
C12 C13 C16 119.8(4) . .
C13 C14 C9 123.3(4) . .
C13 C14 H14 118.3 . .
C9 C14 H14 118.3 . .
F9B C15 F8B 105.9(16) . .
F9B C15 F7B 132(2) . .
F8B C15 F7B 85.5(19) . .
F9A C15 F8A 105.1(9) . .
F9A C15 F7A 98.0(10) . .
F8A C15 F7A 114.4(9) . .
F9A C15 C11 112.9(9) . .
F9B C15 C11 112.1(18) . .
F8B C15 C11 115.1(11) . .
F7B C15 C11 104.1(9) . .
F8A C15 C11 111.6(7) . .
F7A C15 C11 113.7(4) . .
F10 C16 F11 107.4(5) . .
F10 C16 F12 105.7(5) . .
F11 C16 F12 104.9(5) . .
F10 C16 C13 114.5(5) . .
F11 C16 C13 112.0(5) . .
F12 C16 C13 111.8(5) . .
C22 C17 C18 115.8(4) . .
C22 C17 B1 121.6(4) . .
C18 C17 B1 122.6(4) . .
C19 C18 C17 122.1(4) . .
C19 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
C18 C19 C20 121.1(4) . .
C18 C19 C23 120.7(4) . .
C20 C19 C23 118.2(4) . .
C21 C20 C19 118.1(4) . .
C21 C20 H20 121.0 . .
C19 C20 H20 121.0 . .
C20 C21 C22 120.3(4) . .
C20 C21 C24 120.0(4) . .
C22 C21 C24 119.7(4) . .
C17 C22 C21 122.6(4) . .
C17 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
F13 C23 F14 107.0(4) . .
F13 C23 F15 106.4(4) . .
F14 C23 F15 105.2(4) . .
F13 C23 C19 113.7(4) . .
F14 C23 C19 112.8(4) . .
F15 C23 C19 111.3(4) . .
F17 C24 F16 104.4(4) . .
F17 C24 F18 106.1(4) . .
F16 C24 F18 105.5(4) . .
F17 C24 C21 113.3(4) . .
F16 C24 C21 113.5(4) . .
F18 C24 C21 113.4(4) . .
C30 C25 C26 115.4(4) . .
C30 C25 B1 123.3(4) . .
C26 C25 B1 121.1(4) . .
C27 C26 C25 122.3(4) . .
C27 C26 H26 118.8 . .
C25 C26 H26 118.8 . .
C28 C27 C26 120.6(4) . .
C28 C27 C31 119.1(4) . .
C26 C27 C31 120.2(4) . .
C27 C28 C29 118.8(4) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
C28 C29 C30 120.3(4) . .
C28 C29 C32 121.4(4) . .
C30 C29 C32 118.3(4) . .
C25 C30 C29 122.5(4) . .
C25 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
F21B C31 F20B 108.8(6) . .
F20A C31 F21A 124.8(13) . .
F20A C31 F19A 94.6(10) . .
F21A C31 F19A 94.1(11) . .
F21B C31 F19B 103.2(5) . .
F20B C31 F19B 103.4(5) . .
F21B C31 C27 114.1(5) . .
F20B C31 C27 114.6(4) . .
F20A C31 C27 114.4(9) . .
F21A C31 C27 112.5(8) . .
F19A C31 C27 111.2(6) . .
F19B C31 C27 111.7(4) . .
F24 C32 F22 106.2(4) . .
F24 C32 F23 106.0(4) . .
F22 C32 F23 105.5(4) . .
F24 C32 C29 113.4(4) . .
F22 C32 C29 113.2(4) . .
F23 C32 C29 111.9(4) . .
C38 C33 C34 116.2(4) . .
C38 C33 B2 123.2(4) . .
C34 C33 B2 120.6(4) . .
C35 C34 C33 122.1(4) . .
C35 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
C36 C35 C34 121.0(5) . .
C36 C35 C39 122.5(4) . .
C34 C35 C39 116.5(5) . .
C35 C36 C37 118.7(4) . .
C35 C36 H36 120.6 . .
C37 C36 H36 120.6 . .
C36 C37 C38 120.5(4) . .
C36 C37 C40 121.8(4) . .
C38 C37 C40 117.8(5) . .
C37 C38 C33 121.6(4) . .
C37 C38 H38 119.2 . .
C33 C38 H38 119.2 . .
F27 C39 F25 109.6(5) . .
F27 C39 F26 104.2(5) . .
F25 C39 F26 104.0(5) . .
F27 C39 C35 113.1(5) . .
F25 C39 C35 112.8(4) . .
F26 C39 C35 112.4(4) . .
F30 C40 F28 106.2(5) . .
F30 C40 F29 106.5(5) . .
F28 C40 F29 104.5(5) . .
F30 C40 C37 113.6(5) . .
F28 C40 C37 113.1(4) . .
F29 C40 C37 112.3(4) . .
C46 C41 C42 115.2(4) . .
C46 C41 B2 120.6(4) . .
C42 C41 B2 124.2(4) . .
C43 C42 C41 122.1(4) . .
C43 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
C44 C43 C42 121.7(4) . .
C44 C43 C47 118.1(4) . .
C42 C43 C47 120.1(4) . .
C43 C44 C45 117.5(4) . .
C43 C44 H44 121.3 . .
C45 C44 H44 121.3 . .
C44 C45 C46 121.2(4) . .
C44 C45 C48 118.6(4) . .
C46 C45 C48 120.2(4) . .
C45 C46 C41 122.3(4) . .
C45 C46 H46 118.9 . .
C41 C46 H46 118.9 . .
F32B C47 F33B 124.2(8) . .
F31A C47 F33A 106.9(6) . .
F31A C47 F32A 104.2(6) . .
F33A C47 F32A 99.8(5) . .
F32B C47 F31B 100.9(7) . .
F33B C47 F31B 93.5(6) . .
F31A C47 C43 118.2(5) . .
F32B C47 C43 116.9(7) . .
F33B C47 C43 108.8(5) . .
F33A C47 C43 112.0(5) . .
F32A C47 C43 113.8(4) . .
F31B C47 C43 107.8(4) . .
F34B C48 F35B 110.7(12) . .
F34B C48 F36B 118.5(14) . .
F35B C48 F36B 107.0(11) . .
F34A C48 F36A 103.2(6) . .
F34A C48 F35A 102.9(5) . .
F36A C48 F35A 103.2(6) . .
F34B C48 C45 108.1(9) . .
F35B C48 C45 104.8(8) . .
F36B C48 C45 106.8(9) . .
F34A C48 C45 115.8(5) . .
F36A C48 C45 116.0(5) . .
F35A C48 C45 114.0(4) . .
C50 C49 C54 115.3(4) . .
C50 C49 B2 121.3(4) . .
C54 C49 B2 123.4(4) . .
C51 C50 C49 123.2(4) . .
C51 C50 H50 118.4 . .
C49 C50 H50 118.4 . .
C50 C51 C52 120.1(4) . .
C50 C51 C55 120.0(4) . .
C52 C51 C55 119.9(4) . .
C53 C52 C51 117.8(4) . .
C53 C52 H52 121.1 . .
C51 C52 H52 121.1 . .
C54 C53 C52 121.5(4) . .
C54 C53 C56 120.4(4) . .
C52 C53 C56 118.0(4) . .
C53 C54 C49 122.2(4) . .
C53 C54 H54 118.9 . .
C49 C54 H54 118.9 . .
F37B C55 F39B 106.5(12) . .
F39A C55 F37A 106.6(11) . .
F39A C55 F38A 107.1(7) . .
F37A C55 F38A 98.6(7) . .
F37B C55 F38B 110.7(9) . .
F39B C55 F38B 101.2(9) . .
F37B C55 C51 119.6(9) . .
F39A C55 C51 119.4(8) . .
F39B C55 C51 107.5(7) . .
F37A C55 C51 109.0(7) . .
F38A C55 C51 113.9(5) . .
F38B C55 C51 109.8(6) . .
F40 C56 F41 105.6(4) . .
F40 C56 F42 106.8(4) . .
F41 C56 F42 106.4(4) . .
F40 C56 C53 112.9(4) . .
F41 C56 C53 113.1(4) . .
F42 C56 C53 111.6(4) . .
C58 C57 C62 114.6(4) . .
C58 C57 B2 124.8(4) . .
C62 C57 B2 120.6(4) . .
C57 C58 C59 122.6(4) . .
C57 C58 H58 118.7 . .
C59 C58 H58 118.7 . .
C60 C59 C58 120.5(4) . .
C60 C59 C63 121.6(4) . .
C58 C59 C63 117.9(4) . .
C59 C60 C61 118.8(4) . .
C59 C60 H60 120.6 . .
C61 C60 H60 120.6 . .
C60 C61 C62 120.1(4) . .
C60 C61 C64 120.5(4) . .
C62 C61 C64 119.4(4) . .
C61 C62 C57 123.4(4) . .
C61 C62 H62 118.3 . .
C57 C62 H62 118.3 . .
F44 C63 F43 105.8(4) . .
F44 C63 F45 106.0(4) . .
F43 C63 F45 105.8(4) . .
F44 C63 C59 113.0(4) . .
F43 C63 C59 112.8(4) . .
F45 C63 C59 112.8(4) . .
F47 C64 F48 105.3(5) . .
F47 C64 F46 104.5(5) . .
F48 C64 F46 106.2(5) . .
F47 C64 C61 113.8(5) . .
F48 C64 C61 113.2(5) . .
F46 C64 C61 113.0(5) . .
C66 C65 S1 110.3(3) . .
C66 C65 H65A 109.6 . .
S1 C65 H65A 109.6 . .
C66 C65 H65B 109.6 . .
S1 C65 H65B 109.6 . .
H65A C65 H65B 108.1 . .
O1 C66 C65 109.1(4) . .
O1 C66 H66A 109.9 . .
C65 C66 H66A 109.9 . .
O1 C66 H66B 109.9 . .
C65 C66 H66B 109.9 . .
H66A C66 H66B 108.3 . .
O1 C67A C68A 114.4(9) . .
O1 C67A H67A 108.7 . .
C68A C67A H67A 108.7 . .
O1 C67A H67B 108.7 . .
C68A C67A H67B 108.7 . .
H67A C67A H67B 107.6 . .
O2A C68A C67A 110.4(10) . .
O2A C68A H68A 109.6 . .
C67A C68A H68A 109.6 . .
O2A C68A H68B 109.6 . .
C67A C68A H68B 109.6 . .
H68A C68A H68B 108.1 . .
O2A C69A C70A 114.1(7) . .
O2A C69A H69A 108.7 . .
C70A C69A H69A 108.7 . .
O2A C69A H69B 108.7 . .
C70A C69A H69B 108.7 . .
H69A C69A H69B 107.6 . .
C69A C70A S1 113.7(7) . 3_665
C69A C70A H70A 108.8 . .
S1 C70A H70A 108.8 3_665 .
C69A C70A H70B 108.8 . .
S1 C70A H70B 108.8 3_665 .
H70A C70A H70B 107.7 . .
O1 C67B C68B 101.6(14) . .
O1 C67B H67C 111.4 . .
C68B C67B H67C 111.4 . .
O1 C67B H67D 111.4 . .
C68B C67B H67D 111.4 . .
H67C C67B H67D 109.3 . .
O2B C68B C67B 111.0(16) . .
O2B C68B H68C 109.4 . .
C67B C68B H68C 109.4 . .
O2B C68B H68D 109.4 . .
C67B C68B H68D 109.4 . .
H68C C68B H68D 108.0 . .
O2B C69B C70B 108.0(12) . .
O2B C69B H69C 110.1 . .
C70B C69B H69C 110.1 . .
O2B C69B H69D 110.1 . .
C70B C69B H69D 110.1 . .
H69C C69B H69D 108.4 . .
C69B C70B S1 107.7(9) . 3_665
C69B C70B H70C 110.2 . .
S1 C70B H70C 110.2 3_665 .
C69B C70B H70D 110.2 . .
S1 C70B H70D 110.2 3_665 .
H70C C70B H70D 108.5 . .
C72 C71 S2 110.2(4) . .
C72 C71 H71A 109.6 . .
S2 C71 H71A 109.6 . .
C72 C71 H71B 109.6 . .
S2 C71 H71B 109.6 . .
H71A C71 H71B 108.1 . .
O3 C72 C71 108.6(4) . .
O3 C72 H72A 110.0 . .
C71 C72 H72A 110.0 . .
O3 C72 H72B 110.0 . .
C71 C72 H72B 110.0 . .
H72A C72 H72B 108.4 . .
O3 C73 C74 108.5(5) . .
O3 C73 H73A 110.0 . .
C74 C73 H73A 110.0 . .
O3 C73 H73B 110.0 . .
C74 C73 H73B 110.0 . .
H73A C73 H73B 108.4 . .
O4 C74 C73 110.1(5) . .
O4 C74 H74A 109.6 . .
C73 C74 H74A 109.6 . .
O4 C74 H74B 109.6 . .
C73 C74 H74B 109.6 . .
H74A C74 H74B 108.2 . .
O4 C75 C76 109.0(4) . .
O4 C75 H75A 109.9 . .
C76 C75 H75A 109.9 . .
O4 C75 H75B 109.9 . .
C76 C75 H75B 109.9 . .
H75A C75 H75B 108.3 . .
C75 C76 S3 115.5(4) . .
C75 C76 H76A 108.4 . .
S3 C76 H76A 108.4 . .
C75 C76 H76B 108.4 . .
S3 C76 H76B 108.4 . .
H76A C76 H76B 107.5 . .
C78 C77 S3 110.5(5) . .
C78 C77 H77A 109.6 . .
S3 C77 H77A 109.6 . .
C78 C77 H77B 109.6 . .
S3 C77 H77B 109.6 . .
H77A C77 H77B 108.1 . .
O5 C78 C77 109.1(5) . .
O5 C78 H78A 109.9 . .
C77 C78 H78A 109.9 . .
O5 C78 H78B 109.9 . .
C77 C78 H78B 109.9 . .
H78A C78 H78B 108.3 . .
O5 C79 C80 109.7(4) . .
O5 C79 H79A 109.7 . .
C80 C79 H79A 109.7 . .
O5 C79 H79B 109.7 . .
C80 C79 H79B 109.7 . .
H79A C79 H79B 108.2 . .
O6 C80 C79 110.0(4) . .
O6 C80 H80A 109.7 . .
C79 C80 H80A 109.7 . .
O6 C80 H80B 109.7 . .
C79 C80 H80B 109.7 . .
H80A C80 H80B 108.2 . .
O6 C81 C82 109.9(5) . .
O6 C81 H81A 109.7 . .
C82 C81 H81A 109.7 . .
O6 C81 H81B 109.7 . .
C82 C81 H81B 109.7 . .
H81A C81 H81B 108.2 . .
C81 C82 S2 115.6(4) . .
C81 C82 H82A 108.4 . .
S2 C82 H82A 108.4 . .
C81 C82 H82B 108.4 . .
S2 C82 H82B 108.4 . .
H82A C82 H82B 107.4 . .
C84A C83A S4 109.4(6) . .
C84A C83A H83A 109.8 . .
S4 C83A H83A 109.8 . .
C84A C83A H83B 109.8 . .
S4 C83A H83B 109.8 . .
H83A C83A H83B 108.2 . .
O7A C84A C83A 115.9(7) . .
O7A C84A H84A 108.3 . .
C83A C84A H84A 108.3 . .
O7A C84A H84B 108.3 . .
C83A C84A H84B 108.3 . .
H84A C84A H84B 107.4 . .
O7A C85A C86A 106.4(10) . .
O7A C85A H85A 110.5 . .
C86A C85A H85A 110.5 . .
O7A C85A H85B 110.4 . .
C86A C85A H85B 110.5 . .
H85A C85A H85B 108.6 . .
O8 C86A C85A 115.9(9) . .
O8 C86A H86A 108.3 . .
C85A C86A H86A 108.3 . .
O8 C86A H86B 108.3 . .
C85A C86A H86B 108.3 . .
H86A C86A H86B 107.4 . .
C84B C83B S4 112.2(8) . .
C84B C83B H83C 109.2 . .
S4 C83B H83C 109.2 . .
C84B C83B H83D 109.2 . .
S4 C83B H83D 109.2 . .
H83C C83B H83D 107.9 . .
O7B C84B C83B 110.7(10) . .
O7B C84B H84C 109.5 . .
C83B C84B H84C 109.5 . .
O7B C84B H84D 109.5 . .
C83B C84B H84D 109.5 . .
H84C C84B H84D 108.1 . .
C86B C85B O7B 112.0(12) . .
C86B C85B H85C 109.2 . .
O7B C85B H85C 109.2 . .
C86B C85B H85D 109.2 . .
O7B C85B H85D 109.2 . .
H85C C85B H85D 107.9 . .
C85B C86B O8 103.0(12) . .
C85B C86B H86C 111.2 . .
O8 C86B H86C 111.2 . .
C85B C86B H86D 111.2 . .
O8 C86B H86D 111.2 . .
H86C C86B H86D 109.1 . .
O8 C87 C88 110.3(4) . .
O8 C87 H87A 109.6 . .
C88 C87 H87A 109.6 . .
O8 C87 H87B 109.6 . .
C88 C87 H87B 109.6 . .
H87A C87 H87B 108.1 . .
C87 C88 S4 109.9(4) . 3_566
C87 C88 H88A 109.7 . .
S4 C88 H88A 109.7 3_566 .
C87 C88 H88B 109.7 . .
S4 C88 H88B 109.7 3_566 .
H88A C88 H88B 108.2 . .
C1 B1 C25 109.1(3) . .
C1 B1 C17 110.3(3) . .
C25 B1 C17 109.1(3) . .
C1 B1 C9 108.9(3) . .
C25 B1 C9 111.3(3) . .
C17 B1 C9 108.2(3) . .
C57 B2 C49 110.0(4) . .
C57 B2 C41 109.9(3) . .
C49 B2 C41 109.8(3) . .
C57 B2 C33 107.9(4) . .
C49 B2 C33 109.6(3) . .
C41 B2 C33 109.5(3) . .
C7 F1 K1 148.0(3) . .
C15 F7A K2 146.6(4) . .
C15 F7B K2 124.9(14) . .
C39 F25 K2 137.1(3) . .
C47 F31A K3 132.5(6) . .
C47 F33B K3 134.1(7) . .
C70A S1 C65 109.5(4) 3_665 .
C65 S1 C70B 93.1(5) . 3_665
C70A S1 K1 102.3(3) 3_665 .
C65 S1 K1 89.40(17) . .
C70B S1 K1 89.3(5) 3_665 .
C82 S2 C71 101.9(3) . .
C82 S2 K2 99.92(18) . .
C71 S2 K2 94.78(17) . .
C76 S3 C77 100.1(3) . .
C76 S3 K2 99.98(17) . .
C77 S3 K2 95.7(2) . .
C83A S4 C88 109.6(4) . 3_566
C88 S4 C83B 96.5(5) 3_566 .
C83A S4 K3 103.7(4) . .
C88 S4 K3 90.63(19) 3_566 .
C83B S4 K3 88.6(5) . .
O1 K1 O1 180.0 3_665 .
O1 K1 O2A 65.60(18) 3_665 3_665
O1 K1 O2A 114.40(18) . 3_665
O1 K1 O2A 114.40(18) 3_665 .
O1 K1 O2A 65.60(18) . .
O2A K1 O2A 180.0(2) 3_665 .
O1 K1 F1 97.09(9) 3_665 3_665
O1 K1 F1 82.92(9) . 3_665
O2A K1 F1 69.6(2) 3_665 3_665
O2A K1 F1 110.4(2) . 3_665
O1 K1 F1 82.91(9) 3_665 .
O1 K1 F1 97.08(9) . .
O2A K1 F1 110.4(2) 3_665 .
O2A K1 F1 69.6(2) . .
F1 K1 F1 180.0 3_665 .
O1 K1 O2B 122.6(3) 3_665 .
O1 K1 O2B 57.4(3) . .
F1 K1 O2B 94.8(4) 3_665 .
F1 K1 O2B 85.2(4) . .
O1 K1 O2B 57.4(3) 3_665 3_665
O1 K1 O2B 122.6(3) . 3_665
F1 K1 O2B 85.2(4) 3_665 3_665
F1 K1 O2B 94.8(4) . 3_665
O2B K1 O2B 180.0(5) . 3_665
O1 K1 S1 63.93(7) 3_665 3_665
O1 K1 S1 116.07(7) . 3_665
O2A K1 S1 116.31(15) 3_665 3_665
O2A K1 S1 63.69(15) . 3_665
F1 K1 S1 80.69(8) 3_665 3_665
F1 K1 S1 99.31(8) . 3_665
O2B K1 S1 63.1(2) . 3_665
O2B K1 S1 116.9(2) 3_665 3_665
O1 K1 S1 116.07(7) 3_665 .
O1 K1 S1 63.93(7) . .
O2A K1 S1 63.69(15) 3_665 .
O2A K1 S1 116.31(15) . .
F1 K1 S1 99.32(8) 3_665 .
F1 K1 S1 80.68(8) . .
O2B K1 S1 116.9(2) . .
O2B K1 S1 63.1(2) 3_665 .
S1 K1 S1 180.0 3_665 .
O1 K1 C68A 47.7(2) 3_665 3_665
O1 K1 C68A 132.3(2) . 3_665
O2A K1 C68A 23.9(3) 3_665 3_665
O2A K1 C68A 156.1(3) . 3_665
F1 K1 C68A 89.6(2) 3_665 3_665
F1 K1 C68A 90.4(2) . 3_665
S1 K1 C68A 109.0(2) 3_665 3_665
S1 K1 C68A 71.0(2) . 3_665
O1 K1 C67A 23.03(18) 3_665 3_665
O1 K1 C67A 156.97(18) . 3_665
O2A K1 C67A 42.8(2) 3_665 3_665
O2A K1 C67A 137.2(2) . 3_665
F1 K1 C67A 89.2(4) 3_665 3_665
F1 K1 C67A 90.8(4) . 3_665
S1 K1 C67A 83.6(3) 3_665 3_665
S1 K1 C67A 96.4(3) . 3_665
C68A K1 C67A 25.6(3) 3_665 3_665
F7A K2 O5 142.5(2) . .
F7A K2 O3 77.2(3) . .
O5 K2 O3 138.77(12) . .
F7A K2 F25 73.4(3) . .
O5 K2 F25 74.10(11) . .
O3 K2 F25 146.03(11) . .
F7A K2 O4 79.8(3) . .
O5 K2 O4 104.79(11) . .
O3 K2 O4 64.04(10) . .
F25 K2 O4 125.33(10) . .
F7A K2 O6 126.2(3) . .
O5 K2 O6 64.27(10) . .
O3 K2 O6 105.00(10) . .
F25 K2 O6 79.74(10) . .
O4 K2 O6 150.57(11) . .
O5 K2 F7B 132.0(5) . .
O3 K2 F7B 89.1(5) . .
F25 K2 F7B 59.6(6) . .
O4 K2 F7B 92.7(5) . .
O6 K2 F7B 115.1(4) . .
F7A K2 S3 87.07(12) . .
O5 K2 S3 63.98(8) . .
O3 K2 S3 126.66(8) . .
F25 K2 S3 68.69(7) . .
O4 K2 S3 63.11(8) . .
O6 K2 S3 124.67(8) . .
F7B K2 S3 86.7(4) . .
F7A K2 S2 71.78(15) . .
O5 K2 S2 127.36(8) . .
O3 K2 S2 62.65(7) . .
F25 K2 S2 91.83(8) . .
O4 K2 S2 123.53(8) . .
O6 K2 S2 63.36(7) . .
F7B K2 S2 69.4(3) . .
S3 K2 S2 154.90(6) . .
O7A K3 O7A 180.0 3_566 .
O7A K3 O8 112.29(16) 3_566 .
O7A K3 O8 67.71(16) . .
O7A K3 O8 67.70(16) 3_566 3_566
O7A K3 O8 112.29(16) . 3_566
O8 K3 O8 180.00(4) . 3_566
O8 K3 F33B 87.30(18) . .
O8 K3 F33B 92.69(18) 3_566 .
O8 K3 F33B 92.70(18) . 3_566
O8 K3 F33B 87.31(18) 3_566 3_566
F33B K3 F33B 180.0 . 3_566
O7A K3 F31A 83.5(3) 3_566 .
O7A K3 F31A 96.5(3) . .
O8 K3 F31A 78.79(16) . .
O8 K3 F31A 101.20(16) 3_566 .
O7A K3 F31A 96.5(3) 3_566 3_566
O7A K3 F31A 83.5(3) . 3_566
O8 K3 F31A 101.21(16) . 3_566
O8 K3 F31A 78.80(16) 3_566 3_566
F31A K3 F31A 180.0 . 3_566
O8 K3 O7B 123.9(2) . 3_566
O8 K3 O7B 56.1(2) 3_566 3_566
F33B K3 O7B 74.7(3) . 3_566
F33B K3 O7B 105.3(3) 3_566 3_566
O8 K3 O7B 56.1(2) . .
O8 K3 O7B 123.9(2) 3_566 .
F33B K3 O7B 105.3(3) . .
F33B K3 O7B 74.7(3) 3_566 .
O7B K3 O7B 180.0(2) 3_566 .
O7A K3 S4 62.71(12) 3_566 3_566
O7A K3 S4 117.29(12) . 3_566
O8 K3 S4 63.21(8) . 3_566
O8 K3 S4 116.79(8) 3_566 3_566
F33B K3 S4 91.91(18) . 3_566
F33B K3 S4 88.09(18) 3_566 3_566
F31A K3 S4 109.2(2) . 3_566
F31A K3 S4 70.8(2) 3_566 3_566
O7B K3 S4 64.9(2) 3_566 3_566
O7B K3 S4 115.1(2) . 3_566
O7A K3 S4 117.29(12) 3_566 .
O7A K3 S4 62.71(12) . .
O8 K3 S4 116.79(8) . .
O8 K3 S4 63.21(8) 3_566 .
F33B K3 S4 88.09(18) . .
F33B K3 S4 91.91(18) 3_566 .
F31A K3 S4 70.8(2) . .
F31A K3 S4 109.2(2) 3_566 .
O7B K3 S4 115.1(2) 3_566 .
O7B K3 S4 64.9(2) . .
S4 K3 S4 180.0 3_566 .
C66 O1 C67B 103.7(9) . .
C66 O1 C67A 118.5(7) . .
C66 O1 K1 125.4(3) . .
C67B O1 K1 126.5(9) . .
C67A O1 K1 110.1(5) . .
C68A O2A C69A 115.9(8) . .
C68A O2A K1 103.0(6) . .
C69A O2A K1 120.2(5) . .
C69B O2B C68B 111.3(15) . .
C69B O2B K1 125.1(8) . .
C68B O2B K1 112.2(9) . .
C72 O3 C73 110.1(4) . .
C72 O3 K2 127.1(3) . .
C73 O3 K2 111.4(3) . .
C75 O4 C74 113.8(4) . .
C75 O4 K2 117.5(3) . .
C74 O4 K2 109.3(3) . .
C78 O5 C79 111.5(4) . .
C78 O5 K2 124.1(3) . .
C79 O5 K2 113.1(3) . .
C81 O6 C80 112.0(4) . .
C81 O6 K2 120.7(3) . .
C80 O6 K2 105.1(3) . .
C84A O7A C85A 113.3(8) . .
C84A O7A K3 122.9(5) . .
C85A O7A K3 101.6(6) . .
C84B O7B C85B 112.1(11) . .
C84B O7B K3 121.5(7) . .
C85B O7B K3 114.0(7) . .
C87 O8 C86B 101.7(8) . .
C87 O8 C86A 120.1(6) . .
C87 O8 K3 126.3(3) . .
C86B O8 K3 128.6(7) . .
C86A O8 K3 106.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.403(6) .
C1 C2 1.409(6) .
C1 B1 1.640(6) .
C2 C3 1.380(6) .
C2 H2 0.9500 .
C3 C4 1.383(6) .
C3 C7 1.504(6) .
C4 C5 1.397(6) .
C4 H4 0.9500 .
C5 C6 1.388(6) .
C5 C8 1.499(6) .
C6 H6 0.9500 .
C7 F3 1.334(5) .
C7 F2 1.336(5) .
C7 F1 1.343(5) .
C8 F5 1.321(5) .
C8 F6 1.345(5) .
C8 F4 1.346(5) .
C9 C14 1.396(6) .
C9 C10 1.405(6) .
C9 B1 1.656(6) .
C10 C11 1.396(6) .
C10 H10 0.9500 .
C11 C12 1.382(7) .
C11 C15 1.500(7) .
C12 C13 1.385(7) .
C12 H12 0.9500 .
C13 C14 1.382(6) .
C13 C16 1.502(7) .
C14 H14 0.9500 .
C15 F9A 1.326(7) .
C15 F9B 1.338(10) .
C15 F8B 1.344(10) .
C15 F7B 1.353(18) .
C15 F8A 1.354(7) .
C15 F7A 1.377(7) .
C16 F10 1.309(6) .
C16 F11 1.332(6) .
C16 F12 1.352(7) .
C17 C22 1.394(6) .
C17 C18 1.404(6) .
C17 B1 1.649(6) .
C18 C19 1.390(6) .
C18 H18 0.9500 .
C19 C20 1.391(6) .
C19 C23 1.506(6) .
C20 C21 1.388(6) .
C20 H20 0.9500 .
C21 C22 1.404(6) .
C21 C24 1.475(6) .
C22 H22 0.9500 .
C23 F13 1.314(6) .
C23 F14 1.322(6) .
C23 F15 1.347(6) .
C24 F17 1.336(6) .
C24 F16 1.337(5) .
C24 F18 1.338(5) .
C25 C30 1.398(6) .
C25 C26 1.409(6) .
C25 B1 1.642(6) .
C26 C27 1.403(6) .
C26 H26 0.9500 .
C27 C28 1.382(7) .
C27 C31 1.480(6) .
C28 C29 1.385(6) .
C28 H28 0.9500 .
C29 C30 1.410(6) .
C29 C32 1.497(6) .
C30 H30 0.9500 .
C31 F21B 1.304(6) .
C31 F20B 1.318(4) .
C31 F20A 1.327(5) .
C31 F21A 1.333(5) .
C31 F19A 1.359(5) .
C31 F19B 1.371(6) .
C32 F24 1.330(5) .
C32 F22 1.336(5) .
C32 F23 1.350(5) .
C33 C38 1.403(6) .
C33 C34 1.407(6) .
C33 B2 1.651(6) .
C34 C35 1.378(6) .
C34 H34 0.9500 .
C35 C36 1.377(7) .
C35 C39 1.514(7) .
C36 C37 1.391(7) .
C36 H36 0.9500 .
C37 C38 1.394(6) .
C37 C40 1.487(7) .
C38 H38 0.9500 .
C39 F27 1.293(6) .
C39 F25 1.310(6) .
C39 F26 1.376(7) .
C40 F30 1.320(6) .
C40 F28 1.325(7) .
C40 F29 1.338(6) .
C41 C46 1.401(6) .
C41 C42 1.411(6) .
C41 B2 1.646(6) .
C42 C43 1.385(6) .
C42 H42 0.9500 .
C43 C44 1.383(7) .
C43 C47 1.506(6) .
C44 C45 1.384(6) .
C44 H44 0.9500 .
C45 C46 1.398(6) .
C45 C48 1.490(7) .
C46 H46 0.9500 .
C47 F31A 1.314(4) .
C47 F32B 1.315(5) .
C47 F33B 1.316(7) .
C47 F33A 1.337(9) .
C47 F32A 1.374(4) .
C47 F31B 1.390(4) .
C48 F34B 1.308(9) .
C48 F35B 1.313(15) .
C48 F36B 1.313(15) .
C48 F34A 1.329(7) .
C48 F36A 1.338(8) .
C48 F35A 1.361(6) .
C49 C50 1.400(6) .
C49 C54 1.403(6) .
C49 B2 1.640(6) .
C50 C51 1.393(6) .
C50 H50 0.9500 .
C51 C52 1.394(6) .
C51 C55 1.487(6) .
C52 C53 1.391(6) .
C52 H52 0.9500 .
C53 C54 1.385(6) .
C53 C56 1.502(6) .
C54 H54 0.9500 .
C55 F37B 1.314(9) .
C55 F39A 1.321(8) .
C55 F39B 1.339(12) .
C55 F37A 1.340(12) .
C55 F38A 1.362(7) .
C55 F38B 1.370(12) .
C56 F40 1.325(6) .
C56 F41 1.327(5) .
C56 F42 1.351(6) .
C57 C58 1.389(6) .
C57 C62 1.414(6) .
C57 B2 1.640(6) .
C58 C59 1.409(6) .
C58 H58 0.9500 .
C59 C60 1.374(6) .
C59 C63 1.495(6) .
C60 C61 1.382(7) .
C60 H60 0.9500 .
C61 C62 1.383(6) .
C61 C64 1.483(7) .
C62 H62 0.9500 .
C63 F44 1.327(5) .
C63 F43 1.341(6) .
C63 F45 1.343(5) .
C64 F47 1.333(6) .
C64 F48 1.334(6) .
C64 F46 1.336(7) .
C65 C66 1.489(7) .
C65 S1 1.836(5) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 O1 1.421(6) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67A O1 1.448(8) .
C67A C68A 1.510(17) .
C67A H67A 0.9900 .
C67A H67B 0.9900 .
C68A O2A 1.371(14) .
C68A H68A 0.9900 .
C68A H68B 0.9900 .
C69A O2A 1.450(11) .
C69A C70A 1.521(13) .
C69A H69A 0.9900 .
C69A H69B 0.9900 .
C70A S1 1.756(10) 3_665
C70A H70A 0.9900 .
C70A H70B 0.9900 .
C67B O1 1.439(9) .
C67B C68B 1.46(3) .
C67B H67C 0.9900 .
C67B H67D 0.9900 .
C68B O2B 1.432(18) .
C68B H68C 0.9900 .
C68B H68D 0.9900 .
C69B O2B 1.427(17) .
C69B C70B 1.51(2) .
C69B H69C 0.9900 .
C69B H69D 0.9900 .
C70B S1 1.924(16) 3_665
C70B H70C 0.9900 .
C70B H70D 0.9900 .
C71 C72 1.499(7) .
C71 S2 1.818(5) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 O3 1.422(6) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 O3 1.434(6) .
C73 C74 1.482(9) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 O4 1.454(6) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 O4 1.414(6) .
C75 C76 1.510(8) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 S3 1.811(5) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.507(8) .
C77 S3 1.820(7) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 O5 1.420(6) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 O5 1.425(6) .
C79 C80 1.486(7) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 O6 1.429(6) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 O6 1.427(6) .
C81 C82 1.492(8) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 S2 1.808(5) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83A C84A 1.525(13) .
C83A S4 1.797(8) .
C83A H83A 0.9900 .
C83A H83B 0.9900 .
C84A O7A 1.440(10) .
C84A H84A 0.9900 .
C84A H84B 0.9900 .
C85A O7A 1.440(12) .
C85A C86A 1.533(18) .
C85A H85A 0.9900 .
C85A H85B 0.9900 .
C86A O8 1.456(8) .
C86A H86A 0.9900 .
C86A H86B 0.9900 .
C83B C84B 1.508(17) .
C83B S4 1.854(9) .
C83B H83C 0.9900 .
C83B H83D 0.9900 .
C84B O7B 1.412(14) .
C84B H84C 0.9900 .
C84B H84D 0.9900 .
C85B C86B 1.42(2) .
C85B O7B 1.434(8) .
C85B H85C 0.9900 .
C85B H85D 0.9900 .
C86B O8 1.432(15) .
C86B H86C 0.9900 .
C86B H86D 0.9900 .
C87 O8 1.405(7) .
C87 C88 1.508(7) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 S4 1.813(5) 3_566
C88 H88A 0.9900 .
C88 H88B 0.9900 .
F1 K1 2.744(3) .
F7A K2 2.690(6) .
F7B K2 2.98(2) .
F25 K2 2.733(3) .
F31A K3 2.747(8) .
F33B K3 2.726(10) .
S1 C70A 1.756(10) 3_665
S1 C70B 1.924(16) 3_665
S1 K1 3.2161(12) .
S2 K2 3.2119(15) .
S3 K2 3.2075(16) .
S4 C88 1.813(5) 3_566
S4 K3 3.2301(13) .
K1 O1 2.703(3) 3_665
K1 O1 2.703(3) .
K1 O2A 2.706(7) 3_665
K1 O2A 2.706(7) .
K1 F1 2.744(3) 3_665
K1 O2B 2.813(13) .
K1 O2B 2.813(13) 3_665
K1 S1 3.2161(12) 3_665
K1 C68A 3.298(11) 3_665
K1 C67A 3.477(9) 3_665
K2 O5 2.709(3) .
K2 O3 2.731(3) .
K2 O4 2.744(3) .
K2 O6 2.750(3) .
K3 O7A 2.674(5) 3_566
K3 O7A 2.674(5) .
K3 O8 2.705(4) .
K3 O8 2.705(4) 3_566
K3 F33B 2.726(10) 3_566
K3 F31A 2.747(8) 3_566
K3 O7B 2.828(10) 3_566
K3 O7B 2.828(10) .
K3 S4 3.2300(13) 3_566
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_4
C6 C1 C2 C3 0.7(6) .
B1 C1 C2 C3 -174.1(4) .
C1 C2 C3 C4 -0.7(6) .
C1 C2 C3 C7 177.7(4) .
C2 C3 C4 C5 0.5(6) .
C7 C3 C4 C5 -178.0(4) .
C3 C4 C5 C6 -0.3(6) .
C3 C4 C5 C8 178.9(4) .
C4 C5 C6 C1 0.4(6) .
C8 C5 C6 C1 -178.8(4) .
C2 C1 C6 C5 -0.6(6) .
B1 C1 C6 C5 174.4(4) .
C2 C3 C7 F3 -127.1(4) .
C4 C3 C7 F3 51.4(5) .
C2 C3 C7 F2 -7.9(6) .
C4 C3 C7 F2 170.6(4) .
C2 C3 C7 F1 113.4(5) .
C4 C3 C7 F1 -68.2(5) .
C6 C5 C8 F5 56.7(5) .
C4 C5 C8 F5 -122.5(4) .
C6 C5 C8 F6 178.4(4) .
C4 C5 C8 F6 -0.8(6) .
C6 C5 C8 F4 -62.8(5) .
C4 C5 C8 F4 117.9(4) .
C14 C9 C10 C11 1.5(6) .
B1 C9 C10 C11 -172.9(4) .
C9 C10 C11 C12 0.7(7) .
C9 C10 C11 C15 -176.9(4) .
C10 C11 C12 C13 -2.5(7) .
C15 C11 C12 C13 175.1(4) .
C11 C12 C13 C14 2.2(7) .
C11 C12 C13 C16 -177.7(5) .
C12 C13 C14 C9 0.1(7) .
C16 C13 C14 C9 180.0(5) .
C10 C9 C14 C13 -1.9(6) .
B1 C9 C14 C13 172.4(4) .
C12 C11 C15 F9A -92.0(8) .
C10 C11 C15 F9A 85.7(8) .
C12 C11 C15 F9B -88.8(12) .
C10 C11 C15 F9B 88.8(12) .
C12 C11 C15 F8B 32.3(15) .
C10 C11 C15 F8B -150.1(15) .
C12 C11 C15 F7B 123.9(14) .
C10 C11 C15 F7B -58.5(14) .
C12 C11 C15 F8A 26.1(9) .
C10 C11 C15 F8A -156.2(8) .
C12 C11 C15 F7A 157.4(8) .
C10 C11 C15 F7A -24.9(9) .
C14 C13 C16 F10 -167.8(5) .
C12 C13 C16 F10 12.1(8) .
C14 C13 C16 F11 -45.3(7) .
C12 C13 C16 F11 134.6(5) .
C14 C13 C16 F12 72.1(6) .
C12 C13 C16 F12 -108.0(6) .
C22 C17 C18 C19 0.0(6) .
B1 C17 C18 C19 -178.4(4) .
C17 C18 C19 C20 1.2(7) .
C17 C18 C19 C23 -178.5(4) .
C18 C19 C20 C21 -0.5(6) .
C23 C19 C20 C21 179.2(4) .
C19 C20 C21 C22 -1.3(6) .
C19 C20 C21 C24 -177.8(4) .
C18 C17 C22 C21 -1.8(6) .
B1 C17 C22 C21 176.5(4) .
C20 C21 C22 C17 2.6(6) .
C24 C21 C22 C17 179.1(4) .
C18 C19 C23 F13 10.6(7) .
C20 C19 C23 F13 -169.1(4) .
C18 C19 C23 F14 -111.4(5) .
C20 C19 C23 F14 68.9(6) .
C18 C19 C23 F15 130.7(5) .
C20 C19 C23 F15 -49.0(6) .
C20 C21 C24 F17 99.7(5) .
C22 C21 C24 F17 -76.8(5) .
C20 C21 C24 F16 -141.6(4) .
C22 C21 C24 F16 41.9(6) .
C20 C21 C24 F18 -21.3(6) .
C22 C21 C24 F18 162.2(4) .
C30 C25 C26 C27 2.9(6) .
B1 C25 C26 C27 -173.2(4) .
C25 C26 C27 C28 -1.0(7) .
C25 C26 C27 C31 177.5(4) .
C26 C27 C28 C29 -1.1(7) .
C31 C27 C28 C29 -179.6(4) .
C27 C28 C29 C30 1.0(6) .
C27 C28 C29 C32 -177.7(4) .
C26 C25 C30 C29 -3.0(6) .
B1 C25 C30 C29 173.1(4) .
C28 C29 C30 C25 1.1(6) .
C32 C29 C30 C25 179.9(4) .
C28 C27 C31 F21B -78.7(7) .
C26 C27 C31 F21B 102.7(7) .
C28 C27 C31 F20B 154.9(6) .
C26 C27 C31 F20B -23.6(7) .
C28 C27 C31 F20A -41.5(12) .
C26 C27 C31 F20A 139.9(11) .
C28 C27 C31 F21A 108.6(11) .
C26 C27 C31 F21A -70.0(12) .
C28 C27 C31 F19A -147.3(9) .
C26 C27 C31 F19A 34.2(10) .
C28 C27 C31 F19B 37.8(6) .
C26 C27 C31 F19B -140.8(5) .
C28 C29 C32 F24 -146.7(4) .
C30 C29 C32 F24 34.5(6) .
C28 C29 C32 F22 92.2(5) .
C30 C29 C32 F22 -86.5(5) .
C28 C29 C32 F23 -26.9(6) .
C30 C29 C32 F23 154.4(4) .
C38 C33 C34 C35 -1.5(6) .
B2 C33 C34 C35 -179.4(4) .
C33 C34 C35 C36 1.9(7) .
C33 C34 C35 C39 -175.3(4) .
C34 C35 C36 C37 -0.7(7) .
C39 C35 C36 C37 176.4(5) .
C35 C36 C37 C38 -0.8(7) .
C35 C36 C37 C40 179.9(5) .
C36 C37 C38 C33 1.1(7) .
C40 C37 C38 C33 -179.5(4) .
C34 C33 C38 C37 0.0(6) .
B2 C33 C38 C37 177.8(4) .
C36 C35 C39 F27 3.6(8) .
C34 C35 C39 F27 -179.2(5) .
C36 C35 C39 F25 128.7(5) .
C34 C35 C39 F25 -54.1(6) .
C36 C35 C39 F26 -114.1(6) .
C34 C35 C39 F26 63.1(6) .
C36 C37 C40 F30 -3.6(7) .
C38 C37 C40 F30 177.1(4) .
C36 C37 C40 F28 -124.7(5) .
C38 C37 C40 F28 55.9(6) .
C36 C37 C40 F29 117.3(5) .
C38 C37 C40 F29 -62.0(6) .
C46 C41 C42 C43 2.0(6) .
B2 C41 C42 C43 -175.5(4) .
C41 C42 C43 C44 -1.1(7) .
C41 C42 C43 C47 175.5(4) .
C42 C43 C44 C45 0.1(6) .
C47 C43 C44 C45 -176.6(4) .
C43 C44 C45 C46 -0.1(6) .
C43 C44 C45 C48 -178.6(4) .
C44 C45 C46 C41 1.2(6) .
C48 C45 C46 C41 179.7(4) .
C42 C41 C46 C45 -2.1(6) .
B2 C41 C46 C45 175.6(4) .
C44 C43 C47 F31A -66.8(8) .
C42 C43 C47 F31A 116.5(7) .
C44 C43 C47 F32B 85.2(8) .
C42 C43 C47 F32B -91.6(8) .
C44 C43 C47 F33B -127.8(6) .
C42 C43 C47 F33B 55.5(7) .
C44 C43 C47 F33A 58.2(6) .
C42 C43 C47 F33A -118.6(5) .
C44 C43 C47 F32A 170.5(5) .
C42 C43 C47 F32A -6.3(7) .
C44 C43 C47 F31B -27.5(7) .
C42 C43 C47 F31B 155.7(6) .
C44 C45 C48 F34B -130.4(12) .
C46 C45 C48 F34B 51.1(13) .
C44 C45 C48 F35B 111.5(11) .
C46 C45 C48 F35B -67.0(11) .
C44 C45 C48 F36B -1.8(13) .
C46 C45 C48 F36B 179.7(13) .
C44 C45 C48 F34A 72.2(7) .
C46 C45 C48 F34A -106.3(7) .
C44 C45 C48 F36A -166.7(7) .
C46 C45 C48 F36A 14.8(8) .
C44 C45 C48 F35A -47.0(7) .
C46 C45 C48 F35A 134.5(5) .
C54 C49 C50 C51 0.4(6) .
B2 C49 C50 C51 178.6(4) .
C49 C50 C51 C52 1.0(6) .
C49 C50 C51 C55 179.4(4) .
C50 C51 C52 C53 -1.7(6) .
C55 C51 C52 C53 179.9(4) .
C51 C52 C53 C54 1.0(6) .
C51 C52 C53 C56 -177.5(4) .
C52 C53 C54 C49 0.4(7) .
C56 C53 C54 C49 178.9(4) .
C50 C49 C54 C53 -1.1(6) .
B2 C49 C54 C53 -179.3(4) .
C50 C51 C55 F37B 32.1(14) .
C52 C51 C55 F37B -149.5(13) .
C50 C51 C55 F39A 177.4(12) .
C52 C51 C55 F39A -4.1(13) .
C50 C51 C55 F39B 153.4(10) .
C52 C51 C55 F39B -28.2(11) .
C50 C51 C55 F37A 54.7(9) .
C52 C51 C55 F37A -126.9(9) .
C50 C51 C55 F38A -54.3(12) .
C52 C51 C55 F38A 124.2(11) .
C50 C51 C55 F38B -97.4(13) .
C52 C51 C55 F38B 81.0(13) .
C54 C53 C56 F40 -81.8(6) .
C52 C53 C56 F40 96.6(5) .
C54 C53 C56 F41 158.3(4) .
C52 C53 C56 F41 -23.2(6) .
C54 C53 C56 F42 38.4(6) .
C52 C53 C56 F42 -143.1(4) .
C62 C57 C58 C59 -0.9(6) .
B2 C57 C58 C59 -179.9(4) .
C57 C58 C59 C60 -0.4(7) .
C57 C58 C59 C63 -179.1(4) .
C58 C59 C60 C61 0.6(7) .
C63 C59 C60 C61 179.2(4) .
C59 C60 C61 C62 0.7(7) .
C59 C60 C61 C64 178.6(5) .
C60 C61 C62 C57 -2.2(7) .
C64 C61 C62 C57 179.9(5) .
C58 C57 C62 C61 2.3(7) .
B2 C57 C62 C61 -178.7(4) .
C60 C59 C63 F44 109.6(5) .
C58 C59 C63 F44 -71.7(5) .
C60 C59 C63 F43 -130.4(5) .
C58 C59 C63 F43 48.2(6) .
C60 C59 C63 F45 -10.6(6) .
C58 C59 C63 F45 168.0(4) .
C60 C61 C64 F47 30.2(8) .
C62 C61 C64 F47 -151.9(5) .
C60 C61 C64 F48 150.4(5) .
C62 C61 C64 F48 -31.7(8) .
C60 C61 C64 F46 -88.8(6) .
C62 C61 C64 F46 89.1(6) .
S1 C65 C66 O1 -71.4(4) .
O1 C67A C68A O2A 63.8(19) .
O2A C69A C70A S1 56.9(9) 3_665
O1 C67B C68B O2B 60(2) .
O2B C69B C70B S1 -72.0(12) 3_665
S2 C71 C72 O3 68.7(5) .
O3 C73 C74 O4 -70.8(6) .
O4 C75 C76 S3 60.4(6) .
S3 C77 C78 O5 70.7(7) .
O5 C79 C80 O6 -70.5(6) .
O6 C81 C82 S2 61.2(5) .
S4 C83A C84A O7A -56.0(9) .
O7A C85A C86A O8 -69.2(14) .
S4 C83B C84B O7B 72.6(12) .
O7B C85B C86B O8 -54.4(15) .
O8 C87 C88 S4 69.1(5) 3_566
C6 C1 B1 C25 157.6(4) .
C2 C1 B1 C25 -27.9(5) .
C6 C1 B1 C17 37.8(5) .
C2 C1 B1 C17 -147.7(4) .
C6 C1 B1 C9 -80.7(4) .
C2 C1 B1 C9 93.8(4) .
C30 C25 B1 C1 -98.7(4) .
C26 C25 B1 C1 77.1(5) .
C30 C25 B1 C17 21.8(5) .
C26 C25 B1 C17 -162.3(4) .
C30 C25 B1 C9 141.1(4) .
C26 C25 B1 C9 -43.0(5) .
C22 C17 B1 C1 41.2(5) .
C18 C17 B1 C1 -140.5(4) .
C22 C17 B1 C25 -78.6(5) .
C18 C17 B1 C25 99.7(4) .
C22 C17 B1 C9 160.2(4) .
C18 C17 B1 C9 -21.5(5) .
C14 C9 B1 C1 28.8(5) .
C10 C9 B1 C1 -157.3(4) .
C14 C9 B1 C25 149.1(4) .
C10 C9 B1 C25 -37.0(5) .
C14 C9 B1 C17 -91.1(5) .
C10 C9 B1 C17 82.9(5) .
C58 C57 B2 C49 9.3(6) .
C62 C57 B2 C49 -169.6(4) .
C58 C57 B2 C41 -111.7(5) .
C62 C57 B2 C41 69.4(5) .
C58 C57 B2 C33 128.9(4) .
C62 C57 B2 C33 -50.0(5) .
C50 C49 B2 C57 -78.8(5) .
C54 C49 B2 C57 99.2(5) .
C50 C49 B2 C41 42.3(5) .
C54 C49 B2 C41 -139.7(4) .
C50 C49 B2 C33 162.6(4) .
C54 C49 B2 C33 -19.3(6) .
C46 C41 B2 C57 160.3(4) .
C42 C41 B2 C57 -22.2(6) .
C46 C41 B2 C49 39.2(5) .
C42 C41 B2 C49 -143.4(4) .
C46 C41 B2 C33 -81.2(5) .
C42 C41 B2 C33 96.2(5) .
C38 C33 B2 C57 153.9(4) .
C34 C33 B2 C57 -28.4(5) .
C38 C33 B2 C49 -86.3(5) .
C34 C33 B2 C49 91.4(5) .
C38 C33 B2 C41 34.3(5) .
C34 C33 B2 C41 -148.1(4) .
F3 C7 F1 K1 -165.7(4) .
F2 C7 F1 K1 83.0(6) .
C3 C7 F1 K1 -42.1(7) .
F9A C15 F7A K2 73.1(19) .
F9B C15 F7A K2 72(2) .
F8B C15 F7A K2 -39(2) .
F7B C15 F7A K2 -88(2) .
F8A C15 F7A K2 -38(2) .
C11 C15 F7A K2 -167.4(14) .
F9A C15 F7B K2 13(2) .
F9B C15 F7B K2 11(3) .
F8B C15 F7B K2 -95.8(16) .
F8A C15 F7B K2 -97.8(15) .
F7A C15 F7B K2 37.3(12) .
C11 C15 F7B K2 149.4(11) .
F27 C39 F25 K2 -4.3(8) .
F26 C39 F25 K2 106.6(5) .
C35 C39 F25 K2 -131.3(4) .
F32B C47 F31A K3 144.6(8) .
F33B C47 F31A K3 30.7(8) .
F33A C47 F31A K3 168.7(6) .
F32A C47 F31A K3 63.5(8) .
F31B C47 F31A K3 -146.5(12) .
C43 C47 F31A K3 -64.0(9) .
F31A C47 F33B K3 -31.8(6) .
F32B C47 F33B K3 -135.9(9) .
F33A C47 F33B K3 -108.3(10) .
F32A C47 F33B K3 -173.2(8) .
F31B C47 F33B K3 -30.1(8) .
C43 C47 F33B K3 80.1(7) .
C66 C65 S1 C70A 167.1(5) 3_665
C66 C65 S1 C70B 153.5(6) 3_665
C66 C65 S1 K1 64.3(3) .
C81 C82 S2 C71 65.5(4) .
C81 C82 S2 K2 -31.6(4) .
C72 C71 S2 C82 -158.7(4) .
C72 C71 S2 K2 -57.5(4) .
C75 C76 S3 C77 73.0(5) .
C75 C76 S3 K2 -24.7(4) .
C78 C77 S3 C76 -152.7(5) .
C78 C77 S3 K2 -51.5(5) .
C84A C83A S4 C88 -67.1(8) 3_566
C84A C83A S4 C83B -14.7(16) .
C84A C83A S4 K3 28.6(8) .
C84B C83B S4 C83A 72(2) .
C84B C83B S4 C88 -156.2(9) 3_566
C84B C83B S4 K3 -65.7(9) .
C65 C66 O1 C67B -171.4(16) .
C65 C66 O1 C67A -179.0(12) .
C65 C66 O1 K1 31.1(5) .
C68B C67B O1 C66 165.2(15) .
C68B C67B O1 C67A -39(7) .
C68B C67B O1 K1 -38(3) .
C68A C67A O1 C66 -176.4(12) .
C68A C67A O1 C67B 156(10) .
C68A C67A O1 K1 -22(2) .
C67A C68A O2A C69A 161.6(9) .
C67A C68A O2A K1 -65.1(9) .
C70A C69A O2A C68A 65.9(10) .
C70A C69A O2A K1 -58.9(9) .
C70B C69B O2B C68B 169.3(12) .
C70B C69B O2B K1 29.0(16) .
C67B C68B O2B C69B 156.3(14) .
C67B C68B O2B K1 -58.1(15) .
C71 C72 O3 C73 -179.7(5) .
C71 C72 O3 K2 -39.9(6) .
C74 C73 O3 C72 -163.3(5) .
C74 C73 O3 K2 50.3(5) .
C76 C75 O4 C74 160.9(5) .
C76 C75 O4 K2 -69.4(5) .
C73 C74 O4 C75 -175.1(5) .
C73 C74 O4 K2 51.3(6) .
C77 C78 O5 C79 168.8(5) .
C77 C78 O5 K2 -50.2(7) .
C80 C79 O5 C78 -176.2(5) .
C80 C79 O5 K2 38.4(5) .
C82 C81 O6 C80 173.5(4) .
C82 C81 O6 K2 -61.9(5) .
C79 C80 O6 C81 -166.5(4) .
C79 C80 O6 K2 60.7(4) .
C83A C84A O7A C85A -63.6(10) .
C83A C84A O7A K3 59.0(9) .
C86A C85A O7A C84A -160.0(8) .
C86A C85A O7A K3 66.3(9) .
C83B C84B O7B C85B -168.7(10) .
C83B C84B O7B K3 -28.9(13) .
C86B C85B O7B C84B -162.3(12) .
C86B C85B O7B K3 54.7(14) .
C88 C87 O8 C86B 169.8(9) .
C88 C87 O8 C86A -177.2(8) .
C88 C87 O8 K3 -29.7(6) .
C85B C86B O8 C87 -166.2(10) .
C85B C86B O8 C86A 45(3) .
C85B C86B O8 K3 33.9(17) .
C85A C86A O8 C87 -179.3(9) .
C85A C86A O8 C86B -143(5) .
C85A C86A O8 K3 27.7(13) .
