# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410981'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 B F24 Na O6'
_chemical_formula_sum            'C44 H36 B F24 Na O6'
_chemical_formula_weight         1150.53

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.495(2)
_cell_length_b                   11.085(2)
_cell_length_c                   21.361(4)
_cell_angle_alpha                83.314(10)
_cell_angle_beta                 77.451(8)
_cell_angle_gamma                79.135(10)
_cell_volume                     2374.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3593
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.175
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_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_reflns_number            27127
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8375
_reflns_number_gt                5135
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
 Refined as a 2-component inversion twin.

 Owing to positional disorder within the macrocyclic ligand, certain C-C and 
 C-O bond lengths had to be restrained using DFIX.

 An isotropic thermal parameter restraint was applied to some fluorine atoms.

 The large residual electron density is close to a disordered oxygen atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1401P)²+7.4239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8375
_refine_ls_number_parameters     770
_refine_ls_number_restraints     827
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0992
_refine_ls_wR_factor_ref         0.3027
_refine_ls_wR_factor_gt          0.2603
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.7249(6) 0.7772(5) 0.2308(3) 0.0326(11) Uani 1 1 d . U . . .
C2 C 0.8130(6) 0.8626(5) 0.2120(3) 0.0345(12) Uani 1 1 d . U . . .
H2 H 0.7808 0.9468 0.2195 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9447(6) 0.8284(5) 0.1830(3) 0.0416(13) Uani 1 1 d . U . . .
C4 C 0.9962(6) 0.7074(5) 0.1701(4) 0.0479(15) Uani 1 1 d . U . . .
H4 H 1.0860 0.6843 0.1495 0.057 Uiso 1 1 calc R U . . .
C5 C 0.9127(6) 0.6214(5) 0.1883(3) 0.0437(13) Uani 1 1 d . U . . .
C6 C 0.7817(6) 0.6553(5) 0.2176(3) 0.0358(12) Uani 1 1 d . U . . .
H6 H 0.7276 0.5934 0.2294 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0349(6) 0.9223(6) 0.1650(4) 0.0491(14) Uani 1 1 d . U . . .
C8 C 0.9617(7) 0.4896(6) 0.1729(5) 0.0623(17) Uani 1 1 d . U . . .
C9 C 0.5587(6) 0.7818(6) 0.3462(3) 0.0409(12) Uani 1 1 d . U . . .
C10 C 0.6351(7) 0.6774(6) 0.3702(3) 0.0459(14) Uani 1 1 d . U . . .
H10 H 0.6989 0.6280 0.3407 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6211(7) 0.6424(7) 0.4364(3) 0.0526(14) Uani 1 1 d . U . . .
C12 C 0.5311(8) 0.7157(7) 0.4808(3) 0.0576(15) Uani 1 1 d . U . . .
H12 H 0.5221 0.6938 0.5257 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4559(7) 0.8204(7) 0.4580(3) 0.0544(14) Uani 1 1 d . U . . .
C14 C 0.4685(7) 0.8519(6) 0.3919(3) 0.0454(14) Uani 1 1 d . U . . .
H14 H 0.4138 0.9235 0.3775 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7026(9) 0.5264(8) 0.4570(4) 0.0671(17) Uani 1 1 d . U . . .
C16 C 0.3547(8) 0.9007(9) 0.5039(3) 0.0671(17) Uani 1 1 d . U . . .
C17 C 0.4805(5) 0.7271(5) 0.2435(3) 0.0317(11) Uani 1 1 d . U . . .
C18 C 0.3810(6) 0.6718(6) 0.2841(3) 0.0416(13) Uani 1 1 d . U . . .
H18 H 0.3606 0.6852 0.3285 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3102(7) 0.5969(6) 0.2610(3) 0.0467(14) Uani 1 1 d . U . . .
C20 C 0.3380(6) 0.5730(5) 0.1970(3) 0.0360(12) Uani 1 1 d . U . . .
H20 H 0.2911 0.5211 0.1816 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4358(5) 0.6266(4) 0.1563(3) 0.0275(10) Uani 1 1 d . U . . .
C22 C 0.5042(5) 0.7029(5) 0.1787(3) 0.0293(11) Uani 1 1 d . U . . .
H22 H 0.5695 0.7402 0.1489 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2030(9) 0.5392(8) 0.3066(3) 0.0670(18) Uani 1 1 d . U . . .
C24 C 0.4741(5) 0.5994(5) 0.0871(3) 0.0321(11) Uani 1 1 d . U . . .
C25 C 0.5165(5) 0.9604(5) 0.2516(3) 0.0323(11) Uani 1 1 d . U . . .
C26 C 0.4342(5) 1.0031(5) 0.2070(3) 0.0335(11) Uani 1 1 d . U . . .
H26 H 0.3999 0.9449 0.1889 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4013(6) 1.1284(5) 0.1885(3) 0.0360(12) Uani 1 1 d . U . . .
C28 C 0.4493(6) 1.2162(5) 0.2136(3) 0.0413(13) Uani 1 1 d . U . . .
H28 H 0.4276 1.3013 0.2006 0.050 Uiso 1 1 calc R U . . .
C29 C 0.5300(6) 1.1772(5) 0.2582(3) 0.0431(13) Uani 1 1 d . U . . .
C30 C 0.5600(6) 1.0522(5) 0.2778(3) 0.0409(13) Uani 1 1 d . U . . .
H30 H 0.6116 1.0285 0.3100 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3126(6) 1.1673(5) 0.1412(3) 0.0427(13) Uani 1 1 d . U . . .
C32 C 0.5784(8) 1.2732(7) 0.2865(3) 0.0572(16) Uani 1 1 d . U . . .
C33 C 1.1662(6) 0.6881(6) -0.0228(4) 0.0532(17) Uani 1 1 d . U . . .
H33A H 1.1632 0.6033 -0.0319 0.064 Uiso 1 1 calc R U . . .
H33B H 1.2328 0.6831 0.0043 0.064 Uiso 1 1 calc R U . . .
C34 C 0.9311(6) 0.7115(5) -0.0116(4) 0.0477(15) Uani 1 1 d . U . . .
H34A H 0.9364 0.6210 -0.0091 0.057 Uiso 1 1 calc R U . . .
H34B H 0.9348 0.7441 -0.0570 0.057 Uiso 1 1 calc R U . . .
C35 C 0.8061(6) 0.7686(5) 0.0294(3) 0.0432(14) Uani 1 1 d . U . . .
H35A H 0.7290 0.7456 0.0169 0.052 Uiso 1 1 calc R U . . .
H35B H 0.8049 0.7398 0.0752 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6800(5) 0.9615(5) 0.0564(3) 0.0417(13) Uani 1 1 d . U . . .
H36A H 0.6700 0.9317 0.1024 0.050 Uiso 1 1 calc R U . . .
H36B H 0.6033 0.9458 0.0404 0.050 Uiso 1 1 calc R U . . .
C37 C 0.6866(5) 1.0962(5) 0.0480(3) 0.0419(13) Uani 1 1 d . U . . .
H37A H 0.7018 1.1251 0.0018 0.050 Uiso 1 1 calc R U . . .
H37B H 0.6025 1.1439 0.0701 0.050 Uiso 1 1 calc R U . . .
C38 C 0.7923(6) 1.2379(5) 0.0851(4) 0.0511(16) Uani 1 1 d . U . . .
H38A H 0.8530 1.2411 0.1142 0.061 Uiso 1 1 calc R U . . .
H38B H 0.7019 1.2750 0.1061 0.061 Uiso 1 1 calc R U . . .
B1 B 0.5687(7) 0.8142(6) 0.2684(3) 0.0345(12) Uani 1 1 d . U . . .
O1 O 1.0388(4) 0.7417(4) 0.0118(2) 0.0472(10) Uani 1 1 d . U . . .
O2 O 0.8003(4) 0.8995(3) 0.0204(2) 0.0386(9) Uani 1 1 d . U . . .
O3 O 0.7934(4) 1.1125(3) 0.0755(2) 0.0439(10) Uani 1 1 d . U . . .
F1 F 1.0764(4) 0.9404(3) 0.1007(2) 0.0596(10) Uani 1 1 d . U . . .
F2 F 1.1456(4) 0.8894(3) 0.1886(2) 0.0620(12) Uani 1 1 d . U . . .
F3 F 0.9791(4) 1.0334(3) 0.1845(2) 0.0676(12) Uani 1 1 d . U . . .
F4 F 1.0880(4) 0.4676(4) 0.1440(3) 0.0857(16) Uani 1 1 d . U . . .
F5 F 0.8927(4) 0.4533(4) 0.1354(3) 0.0917(17) Uani 1 1 d . U . . .
F6 F 0.9474(6) 0.4118(4) 0.2264(3) 0.1055(18) Uani 1 1 d . U . . .
F7 F 0.6947(5) 0.4281(4) 0.4277(2) 0.0727(12) Uani 1 1 d . U . . .
F8 F 0.8328(6) 0.5312(5) 0.4433(3) 0.1010(17) Uani 1 1 d . U . . .
F9 F 0.6696(8) 0.4935(5) 0.5197(2) 0.118(2) Uani 1 1 d . U . . .
F10 F 0.3494(5) 1.0188(5) 0.4873(2) 0.0820(14) Uani 1 1 d . U . . .
F11 F 0.2310(5) 0.8780(6) 0.5077(2) 0.0944(15) Uani 1 1 d . U . . .
F12 F 0.3790(6) 0.8824(5) 0.5637(2) 0.0934(16) Uani 1 1 d . U . . .
F13 F 0.1976(6) 0.4279(5) 0.2893(3) 0.1047(16) Uani 1 1 d . U . . .
F14 F 0.0852(5) 0.6051(6) 0.3068(2) 0.0942(15) Uani 1 1 d . U . . .
F15 F 0.2196(5) 0.5239(4) 0.36681(19) 0.0706(13) Uani 1 1 d . U . . .
F16 F 0.3963(4) 0.5316(3) 0.07038(17) 0.0528(10) Uani 1 1 d . U . . .
F17 F 0.4717(3) 0.7014(3) 0.04672(15) 0.0418(8) Uani 1 1 d . U . . .
F18 F 0.5995(3) 0.5381(3) 0.07193(17) 0.0503(9) Uani 1 1 d . U . . .
F19 F 0.3301(4) 1.0854(3) 0.0975(2) 0.0572(10) Uani 1 1 d . U . . .
F20 F 0.3322(4) 1.2750(3) 0.1078(2) 0.0551(10) Uani 1 1 d . U . . .
F21 F 0.1848(4) 1.1816(4) 0.1683(2) 0.0657(12) Uani 1 1 d . U . . .
F22 F 0.5989(5) 1.3713(4) 0.2454(2) 0.0728(13) Uani 1 1 d . U . . .
F23 F 0.4973(5) 1.3150(4) 0.3392(2) 0.0795(14) Uani 1 1 d . U . . .
F24 F 0.6950(5) 1.2287(4) 0.3041(2) 0.0690(12) Uani 1 1 d . U . . .
Na1 Na 1.0000 1.0000 0.0000 0.0433(8) Uani 1 2 d S U P . .
Na2 Na 0.0000 1.0000 0.5000 0.0593(10) Uani 1 2 d S U P . .
O4 O 0.0147(11) 0.8127(11) 0.4357(6) 0.074(2) Uani 0.5 1 d D U P A -1
O5 O -0.0894(12) 1.0323(10) 0.3857(6) 0.081(2) Uani 0.5 1 d D U P A -1
O6 O 0.1582(12) 1.0958(11) 0.3851(5) 0.074(2) Uani 0.5 1 d D U P A -1
O7 O 0.0384(13) 1.2050(10) 0.4977(5) 0.085(3) Uani 0.5 1 d D U P A -1
O8 O -0.1028(12) 1.0726(9) 0.5953(5) 0.077(2) Uani 0.5 1 d D U P A -1
O9 O -0.0513(11) 0.8270(9) 0.5648(5) 0.074(2) Uani 0.5 1 d D U P A -1
C39 C -0.1063(13) 0.8223(15) 0.4133(7) 0.072(3) Uani 0.5 1 d D U P A -1
H39A H -0.1849 0.8511 0.4463 0.087 Uiso 0.5 1 calc R U P A -1
H39B H -0.1158 0.7435 0.3987 0.087 Uiso 0.5 1 calc R U P A -1
C40 C -0.0816(18) 0.9205(11) 0.3567(7) 0.074(3) Uani 0.5 1 d D U P A -1
H40A H 0.0068 0.8977 0.3292 0.088 Uiso 0.5 1 calc R U P A -1
H40B H -0.1497 0.9295 0.3301 0.088 Uiso 0.5 1 calc R U P A -1
C41 C -0.0402(15) 1.1219(18) 0.3387(10) 0.086(3) Uani 0.5 1 d D U P A -1
H41A H -0.0758 1.2053 0.3535 0.103 Uiso 0.5 1 calc R U P A -1
H41B H -0.0691 1.1170 0.2981 0.103 Uiso 0.5 1 calc R U P A -1
C42 C 0.1106(15) 1.100(2) 0.3271(7) 0.084(3) Uani 0.5 1 d D U P A -1
H42A H 0.1457 1.0210 0.3071 0.101 Uiso 0.5 1 calc R U P A -1
H42B H 0.1440 1.1666 0.2966 0.101 Uiso 0.5 1 calc R U P A -1
C43 C 0.1756(16) 1.2178(12) 0.3986(8) 0.069(3) Uani 0.5 1 d D U P A -1
H43A H 0.1952 1.2680 0.3573 0.082 Uiso 0.5 1 calc R U P A -1
H43B H 0.2533 1.2079 0.4192 0.082 Uiso 0.5 1 calc R U P A -1
C44 C 0.0566(17) 1.2871(13) 0.4418(6) 0.067(3) Uani 0.5 1 d D U P A -1
H44A H 0.0751 1.3664 0.4517 0.081 Uiso 0.5 1 calc R U P A -1
H44B H -0.0222 1.3032 0.4217 0.081 Uiso 0.5 1 calc R U P A -1
C45 C -0.014(2) 1.2523(17) 0.5607(6) 0.087(4) Uani 0.5 1 d D U P A -1
H45A H -0.0919 1.3166 0.5561 0.104 Uiso 0.5 1 calc R U P A -1
H45B H 0.0536 1.2946 0.5702 0.104 Uiso 0.5 1 calc R U P A -1
C46 C -0.057(2) 1.1685(14) 0.6203(8) 0.086(3) Uani 0.5 1 d D U P A -1
H46A H 0.0181 1.1342 0.6417 0.104 Uiso 0.5 1 calc R U P A -1
H46B H -0.1292 1.2136 0.6515 0.104 Uiso 0.5 1 calc R U P A -1
C47 C -0.1148(18) 0.9761(11) 0.6450(7) 0.076(3) Uani 0.5 1 d D U P A -1
H47A H -0.1916 1.0056 0.6788 0.091 Uiso 0.5 1 calc R U P A -1
H47B H -0.0351 0.9644 0.6642 0.091 Uiso 0.5 1 calc R U P A -1
C48 C -0.132(2) 0.8492(15) 0.6298(8) 0.080(4) Uani 0.5 1 d D U P A -1
H48A H -0.1005 0.7850 0.6620 0.096 Uiso 0.5 1 calc R U P A -1
H48B H -0.2259 0.8474 0.6308 0.096 Uiso 0.5 1 calc R U P A -1
C49 C -0.0818(18) 0.7260(15) 0.5364(9) 0.082(4) Uani 0.5 1 d D U P A -1
H49A H -0.1673 0.7494 0.5220 0.098 Uiso 0.5 1 calc R U P A -1
H49B H -0.0855 0.6522 0.5672 0.098 Uiso 0.5 1 calc R U P A -1
C50 C 0.0332(17) 0.7027(12) 0.4793(8) 0.076(3) Uani 0.5 1 d D U P A -1
H50A H 0.1192 0.6923 0.4929 0.091 Uiso 0.5 1 calc R U P A -1
H50B H 0.0294 0.6282 0.4588 0.091 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.404(8) . ?
C1 C2 1.411(7) . ?
C1 B1 1.659(9) . ?
C2 C3 1.388(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(9) . ?
C3 C7 1.499(8) . ?
C4 C5 1.382(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(9) . ?
C5 C8 1.504(9) . ?
C6 H6 0.9500 . ?
C7 F3 1.333(8) . ?
C7 F2 1.337(7) . ?
C7 F1 1.351(8) . ?
C8 F4 1.325(8) . ?
C8 F5 1.328(9) . ?
C8 F6 1.348(10) . ?
C9 C10 1.390(9) . ?
C9 C14 1.396(9) . ?
C9 B1 1.644(9) . ?
C10 C11 1.405(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(11) . ?
C11 C15 1.482(11) . ?
C12 C13 1.378(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(9) . ?
C13 C16 1.509(11) . ?
C14 H14 0.9500 . ?
C15 F9 1.335(9) . ?
C15 F7 1.342(9) . ?
C15 F8 1.344(10) . ?
C16 F10 1.310(10) . ?
C16 F12 1.341(9) . ?
C16 F11 1.353(9) . ?
C17 C18 1.393(8) . ?
C17 C22 1.399(8) . ?
C17 B1 1.657(8) . ?
C18 C19 1.404(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(8) . ?
C19 C23 1.506(9) . ?
C20 C21 1.372(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(7) . ?
C21 C24 1.495(8) . ?
C22 H22 0.9500 . ?
C23 F14 1.312(11) . ?
C23 F15 1.323(9) . ?
C23 F13 1.343(8) . ?
C24 F16 1.334(6) . ?
C24 F17 1.340(6) . ?
C24 F18 1.352(6) . ?
C25 C26 1.406(8) . ?
C25 C30 1.406(8) . ?
C25 B1 1.634(9) . ?
C26 C27 1.398(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(8) . ?
C27 C31 1.494(9) . ?
C28 C29 1.388(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(9) . ?
C29 C32 1.498(8) . ?
C30 H30 0.9500 . ?
C31 F21 1.328(7) . ?
C31 F19 1.338(7) . ?
C31 F20 1.345(7) . ?
C32 F23 1.329(8) . ?
C32 F22 1.336(8) . ?
C32 F24 1.346(9) . ?
C33 O1 1.435(7) . ?
C33 C38 1.504(10) 2_775 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O1 1.437(8) . ?
C34 C35 1.485(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O2 1.432(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O2 1.425(7) . ?
C36 C37 1.497(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O3 1.421(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O3 1.425(7) . ?
C38 C33 1.504(10) 2_775 ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O1 Na1 2.804(4) . ?
O2 Na1 2.489(4) . ?
O3 Na1 2.605(4) . ?
F1 Na1 2.435(4) . ?
F11 Na2 2.573(6) . ?
Na1 F1 2.435(4) 2_775 ?
Na1 O2 2.489(4) 2_775 ?
Na1 O3 2.605(4) 2_775 ?
Na1 O1 2.804(4) 2_775 ?
Na2 O8 2.249(11) . ?
Na2 O9 2.309(10) . ?
Na2 O7 2.375(10) . ?
Na2 F11 2.573(6) 2_576 ?
Na2 O4 2.583(11) . ?
Na2 O5 2.763(13) . ?
Na2 O6 2.862(12) . ?
Na2 C47 3.069(14) . ?
O4 C39 1.434(9) . ?
O4 C50 1.455(9) . ?
O5 C41 1.41(2) . ?
O5 C40 1.430(9) . ?
O6 C42 1.427(10) . ?
O6 C43 1.467(9) . ?
O7 C44 1.417(9) . ?
O7 C45 1.456(9) . ?
O8 C47 1.418(9) . ?
O8 C46 1.443(9) . ?
O9 C49 1.450(10) . ?
O9 C48 1.482(10) . ?
C39 C40 1.541(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.524(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.517(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.523(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.529(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.525(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

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
_geom_angle_publ_flag
C6 C1 C2 114.4(5) . . ?
C6 C1 B1 121.8(5) . . ?
C2 C1 B1 123.6(5) . . ?
C3 C2 C1 122.5(5) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 C7 118.4(6) . . ?
C2 C3 C7 120.5(5) . . ?
C5 C4 C3 117.8(6) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C6 C5 C4 121.1(5) . . ?
C6 C5 C8 118.8(5) . . ?
C4 C5 C8 120.0(6) . . ?
C5 C6 C1 123.0(5) . . ?
C5 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
F3 C7 F2 106.7(6) . . ?
F3 C7 F1 105.2(5) . . ?
F2 C7 F1 105.2(5) . . ?
F3 C7 C3 113.7(5) . . ?
F2 C7 C3 112.7(5) . . ?
F1 C7 C3 112.5(6) . . ?
F4 C8 F5 107.1(7) . . ?
F4 C8 F6 107.1(6) . . ?
F5 C8 F6 104.8(6) . . ?
F4 C8 C5 113.7(5) . . ?
F5 C8 C5 112.1(5) . . ?
F6 C8 C5 111.4(7) . . ?
C10 C9 C14 116.2(6) . . ?
C10 C9 B1 121.1(6) . . ?
C14 C9 B1 122.6(6) . . ?
C9 C10 C11 122.3(7) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 120.0(7) . . ?
C12 C11 C15 121.7(6) . . ?
C10 C11 C15 118.3(7) . . ?
C13 C12 C11 118.5(6) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 120.7(7) . . ?
C12 C13 C16 120.5(6) . . ?
C14 C13 C16 118.8(7) . . ?
C9 C14 C13 122.3(7) . . ?
C9 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
F9 C15 F7 104.7(6) . . ?
F9 C15 F8 107.5(7) . . ?
F7 C15 F8 103.4(8) . . ?
F9 C15 C11 113.4(8) . . ?
F7 C15 C11 114.1(6) . . ?
F8 C15 C11 112.8(6) . . ?
F10 C16 F12 106.5(6) . . ?
F10 C16 F11 105.8(8) . . ?
F12 C16 F11 107.1(6) . . ?
F10 C16 C13 113.5(6) . . ?
F12 C16 C13 111.9(8) . . ?
F11 C16 C13 111.6(6) . . ?
C18 C17 C22 115.5(5) . . ?
C18 C17 B1 123.7(5) . . ?
C22 C17 B1 120.8(5) . . ?
C17 C18 C19 121.8(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 C23 118.7(5) . . ?
C18 C19 C23 120.1(6) . . ?
C21 C20 C19 117.8(5) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C20 C21 C22 121.1(5) . . ?
C20 C21 C24 120.0(5) . . ?
C22 C21 C24 118.8(5) . . ?
C21 C22 C17 122.6(5) . . ?
C21 C22 H22 118.7 . . ?
C17 C22 H22 118.7 . . ?
F14 C23 F15 107.0(6) . . ?
F14 C23 F13 106.0(7) . . ?
F15 C23 F13 107.0(7) . . ?
F14 C23 C19 112.1(7) . . ?
F15 C23 C19 113.3(6) . . ?
F13 C23 C19 111.1(6) . . ?
F16 C24 F17 106.5(4) . . ?
F16 C24 F18 106.7(4) . . ?
F17 C24 F18 104.6(4) . . ?
F16 C24 C21 113.3(5) . . ?
F17 C24 C21 112.9(4) . . ?
F18 C24 C21 112.2(4) . . ?
C26 C25 C30 115.5(5) . . ?
C26 C25 B1 123.0(5) . . ?
C30 C25 B1 121.3(5) . . ?
C27 C26 C25 122.2(5) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C28 C27 C26 120.9(6) . . ?
C28 C27 C31 119.8(5) . . ?
C26 C27 C31 119.3(5) . . ?
C27 C28 C29 118.4(6) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 C32 118.0(6) . . ?
C30 C29 C32 121.4(6) . . ?
C29 C30 C25 122.4(6) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
F21 C31 F19 105.7(5) . . ?
F21 C31 F20 106.1(5) . . ?
F19 C31 F20 106.1(5) . . ?
F21 C31 C27 113.3(6) . . ?
F19 C31 C27 112.5(4) . . ?
F20 C31 C27 112.7(5) . . ?
F23 C32 F22 106.9(6) . . ?
F23 C32 F24 105.4(6) . . ?
F22 C32 F24 105.8(6) . . ?
F23 C32 C29 113.7(6) . . ?
F22 C32 C29 113.0(6) . . ?
F24 C32 C29 111.4(6) . . ?
O1 C33 C38 111.8(5) . 2_775 ?
O1 C33 H33A 109.3 . . ?
C38 C33 H33A 109.3 2_775 . ?
O1 C33 H33B 109.3 . . ?
C38 C33 H33B 109.3 2_775 . ?
H33A C33 H33B 107.9 . . ?
O1 C34 C35 107.3(5) . . ?
O1 C34 H34A 110.2 . . ?
C35 C34 H34A 110.2 . . ?
O1 C34 H34B 110.2 . . ?
C35 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
O2 C35 C34 107.5(5) . . ?
O2 C35 H35A 110.2 . . ?
C34 C35 H35A 110.2 . . ?
O2 C35 H35B 110.2 . . ?
C34 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O2 C36 C37 107.3(4) . . ?
O2 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
O2 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O3 C37 C36 107.0(5) . . ?
O3 C37 H37A 110.3 . . ?
C36 C37 H37A 110.3 . . ?
O3 C37 H37B 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
O3 C38 C33 112.0(6) . 2_775 ?
O3 C38 H38A 109.2 . . ?
C33 C38 H38A 109.2 2_775 . ?
O3 C38 H38B 109.2 . . ?
C33 C38 H38B 109.2 2_775 . ?
H38A C38 H38B 107.9 . . ?
C25 B1 C9 111.3(5) . . ?
C25 B1 C17 111.1(5) . . ?
C9 B1 C17 108.1(4) . . ?
C25 B1 C1 109.3(4) . . ?
C9 B1 C1 109.3(5) . . ?
C17 B1 C1 107.6(4) . . ?
C33 O1 C34 112.9(5) . . ?
C33 O1 Na1 112.3(3) . . ?
C34 O1 Na1 104.5(3) . . ?
C36 O2 C35 111.0(4) . . ?
C36 O2 Na1 118.2(3) . . ?
C35 O2 Na1 123.2(3) . . ?
C37 O3 C38 113.2(4) . . ?
C37 O3 Na1 103.0(3) . . ?
C38 O3 Na1 117.4(3) . . ?
C7 F1 Na1 143.4(4) . . ?
C16 F11 Na2 138.4(6) . . ?
F1 Na1 F1 180.0 . 2_775 ?
F1 Na1 O2 79.27(13) . 2_775 ?
F1 Na1 O2 100.73(12) 2_775 2_775 ?
F1 Na1 O2 100.73(12) . . ?
F1 Na1 O2 79.27(13) 2_775 . ?
O2 Na1 O2 180.0 2_775 . ?
F1 Na1 O3 97.44(14) . 2_775 ?
F1 Na1 O3 82.56(14) 2_775 2_775 ?
O2 Na1 O3 65.03(13) 2_775 2_775 ?
O2 Na1 O3 114.97(13) . 2_775 ?
F1 Na1 O3 82.56(14) . . ?
F1 Na1 O3 97.44(14) 2_775 . ?
O2 Na1 O3 114.96(13) 2_775 . ?
O2 Na1 O3 65.04(13) . . ?
O3 Na1 O3 180.0 2_775 . ?
F1 Na1 O1 74.94(13) . . ?
F1 Na1 O1 105.06(13) 2_775 . ?
O2 Na1 O1 117.64(12) 2_775 . ?
O2 Na1 O1 62.36(12) . . ?
O3 Na1 O1 63.51(12) 2_775 . ?
O3 Na1 O1 116.49(12) . . ?
F1 Na1 O1 105.06(13) . 2_775 ?
F1 Na1 O1 74.94(13) 2_775 2_775 ?
O2 Na1 O1 62.36(12) 2_775 2_775 ?
O2 Na1 O1 117.64(12) . 2_775 ?
O3 Na1 O1 116.49(12) 2_775 2_775 ?
O3 Na1 O1 63.51(12) . 2_775 ?
O1 Na1 O1 180.0 . 2_775 ?
O8 Na2 O9 75.8(4) . . ?
O8 Na2 O7 72.4(3) . . ?
O9 Na2 O7 145.4(4) . . ?
O8 Na2 F11 69.8(3) . 2_576 ?
O9 Na2 F11 102.0(3) . 2_576 ?
O7 Na2 F11 79.4(4) . 2_576 ?
O8 Na2 F11 110.2(3) . . ?
O9 Na2 F11 78.0(3) . . ?
O7 Na2 F11 100.6(4) . . ?
F11 Na2 F11 180.0 2_576 . ?
O8 Na2 O4 139.5(4) . . ?
O9 Na2 O4 67.0(4) . . ?
O7 Na2 O4 147.2(4) . . ?
F11 Na2 O4 102.4(3) 2_576 . ?
F11 Na2 O4 77.6(3) . . ?
O8 Na2 O5 128.6(4) . . ?
O9 Na2 O5 114.6(4) . . ?
O7 Na2 O5 95.9(4) . . ?
F11 Na2 O5 58.7(3) 2_576 . ?
F11 Na2 O5 121.3(3) . . ?
O4 Na2 O5 60.0(3) . . ?
O8 Na2 O6 135.2(3) . . ?
O9 Na2 O6 146.8(4) . . ?
O7 Na2 O6 62.8(3) . . ?
F11 Na2 O6 101.1(3) 2_576 . ?
F11 Na2 O6 78.9(3) . . ?
O4 Na2 O6 85.0(4) . . ?
O5 Na2 O6 60.0(3) . . ?
O8 Na2 C47 25.4(3) . . ?
O9 Na2 C47 51.2(4) . . ?
O7 Na2 C47 95.3(3) . . ?
F11 Na2 C47 84.4(4) 2_576 . ?
F11 Na2 C47 95.6(4) . . ?
O4 Na2 C47 117.5(4) . . ?
O5 Na2 C47 138.5(4) . . ?
O6 Na2 C47 155.4(4) . . ?
C39 O4 C50 110.4(12) . . ?
C39 O4 Na2 109.0(9) . . ?
C50 O4 Na2 107.3(9) . . ?
C41 O5 C40 109.9(13) . . ?
C41 O5 Na2 117.2(10) . . ?
C40 O5 Na2 114.3(9) . . ?
C42 O6 C43 112.1(15) . . ?
C42 O6 Na2 116.6(10) . . ?
C43 O6 Na2 105.9(8) . . ?
C44 O7 C45 120.4(12) . . ?
C44 O7 Na2 124.9(10) . . ?
C45 O7 Na2 110.0(9) . . ?
C47 O8 C46 106.8(11) . . ?
C47 O8 Na2 111.6(9) . . ?
C46 O8 Na2 121.0(10) . . ?
C49 O9 C48 113.9(11) . . ?
C49 O9 Na2 119.3(10) . . ?
C48 O9 Na2 115.9(9) . . ?
O4 C39 C40 98.9(12) . . ?
O4 C39 H39A 112.0 . . ?
C40 C39 H39A 112.0 . . ?
O4 C39 H39B 112.0 . . ?
C40 C39 H39B 112.0 . . ?
H39A C39 H39B 109.7 . . ?
O5 C40 C39 105.4(12) . . ?
O5 C40 H40A 110.7 . . ?
C39 C40 H40A 110.7 . . ?
O5 C40 H40B 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
O5 C41 C42 109.6(15) . . ?
O5 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
O5 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O6 C42 C41 112.2(14) . . ?
O6 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
O6 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
O6 C43 C44 114.2(12) . . ?
O6 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
O6 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
O7 C44 C43 102.8(11) . . ?
O7 C44 H44A 111.2 . . ?
C43 C44 H44A 111.2 . . ?
O7 C44 H44B 111.2 . . ?
C43 C44 H44B 111.2 . . ?
H44A C44 H44B 109.1 . . ?
O7 C45 C46 122.0(14) . . ?
O7 C45 H45A 106.8 . . ?
C46 C45 H45A 106.8 . . ?
O7 C45 H45B 106.8 . . ?
C46 C45 H45B 106.8 . . ?
H45A C45 H45B 106.7 . . ?
O8 C46 C45 103.6(12) . . ?
O8 C46 H46A 111.0 . . ?
C45 C46 H46A 111.0 . . ?
O8 C46 H46B 111.0 . . ?
C45 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
O8 C47 C48 120.1(14) . . ?
O8 C47 Na2 42.9(6) . . ?
C48 C47 Na2 82.4(9) . . ?
O8 C47 H47A 107.3 . . ?
C48 C47 H47A 107.3 . . ?
Na2 C47 H47A 143.8 . . ?
O8 C47 H47B 107.3 . . ?
C48 C47 H47B 107.3 . . ?
Na2 C47 H47B 103.0 . . ?
H47A C47 H47B 106.9 . . ?
O9 C48 C47 107.0(12) . . ?
O9 C48 H48A 110.3 . . ?
C47 C48 H48A 110.3 . . ?
O9 C48 H48B 110.3 . . ?
C47 C48 H48B 110.3 . . ?
H48A C48 H48B 108.6 . . ?
O9 C49 C50 103.2(13) . . ?
O9 C49 H49A 111.1 . . ?
C50 C49 H49A 111.1 . . ?
O9 C49 H49B 111.1 . . ?
C50 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
O4 C50 C49 103.9(13) . . ?
O4 C50 H50A 111.0 . . ?
C49 C50 H50A 111.0 . . ?
O4 C50 H50B 111.0 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.1(8) . . . . ?
B1 C1 C2 C3 177.2(5) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C1 C2 C3 C7 -178.9(6) . . . . ?
C2 C3 C4 C5 -1.2(10) . . . . ?
C7 C3 C4 C5 178.6(6) . . . . ?
C3 C4 C5 C6 0.7(10) . . . . ?
C3 C4 C5 C8 177.3(7) . . . . ?
C4 C5 C6 C1 0.1(10) . . . . ?
C8 C5 C6 C1 -176.5(6) . . . . ?
C2 C1 C6 C5 -0.5(8) . . . . ?
B1 C1 C6 C5 -177.8(6) . . . . ?
C4 C3 C7 F3 -174.4(6) . . . . ?
C2 C3 C7 F3 5.4(9) . . . . ?
C4 C3 C7 F2 -52.7(9) . . . . ?
C2 C3 C7 F2 127.1(6) . . . . ?
C4 C3 C7 F1 66.1(7) . . . . ?
C2 C3 C7 F1 -114.1(7) . . . . ?
C6 C5 C8 F4 179.0(7) . . . . ?
C4 C5 C8 F4 2.4(11) . . . . ?
C6 C5 C8 F5 57.3(10) . . . . ?
C4 C5 C8 F5 -119.3(7) . . . . ?
C6 C5 C8 F6 -59.8(8) . . . . ?
C4 C5 C8 F6 123.6(7) . . . . ?
C14 C9 C10 C11 1.2(8) . . . . ?
B1 C9 C10 C11 -175.0(5) . . . . ?
C9 C10 C11 C12 -2.2(9) . . . . ?
C9 C10 C11 C15 177.2(6) . . . . ?
C10 C11 C12 C13 1.2(9) . . . . ?
C15 C11 C12 C13 -178.1(6) . . . . ?
C11 C12 C13 C14 0.6(9) . . . . ?
C11 C12 C13 C16 178.3(6) . . . . ?
C10 C9 C14 C13 0.6(8) . . . . ?
B1 C9 C14 C13 176.8(5) . . . . ?
C12 C13 C14 C9 -1.5(9) . . . . ?
C16 C13 C14 C9 -179.3(6) . . . . ?
C12 C11 C15 F9 7.6(10) . . . . ?
C10 C11 C15 F9 -171.7(6) . . . . ?
C12 C11 C15 F7 127.4(7) . . . . ?
C10 C11 C15 F7 -51.9(9) . . . . ?
C12 C11 C15 F8 -115.0(8) . . . . ?
C10 C11 C15 F8 65.7(8) . . . . ?
C12 C13 C16 F10 141.0(7) . . . . ?
C14 C13 C16 F10 -41.1(9) . . . . ?
C12 C13 C16 F12 20.5(9) . . . . ?
C14 C13 C16 F12 -161.7(6) . . . . ?
C12 C13 C16 F11 -99.6(8) . . . . ?
C14 C13 C16 F11 78.2(9) . . . . ?
C22 C17 C18 C19 0.1(9) . . . . ?
B1 C17 C18 C19 -178.9(6) . . . . ?
C17 C18 C19 C20 1.2(11) . . . . ?
C17 C18 C19 C23 -179.8(7) . . . . ?
C18 C19 C20 C21 -1.1(10) . . . . ?
C23 C19 C20 C21 179.9(7) . . . . ?
C19 C20 C21 C22 -0.3(8) . . . . ?
C19 C20 C21 C24 177.3(5) . . . . ?
C20 C21 C22 C17 1.7(8) . . . . ?
C24 C21 C22 C17 -175.9(5) . . . . ?
C18 C17 C22 C21 -1.6(8) . . . . ?
B1 C17 C22 C21 177.5(5) . . . . ?
C20 C19 C23 F14 -85.3(8) . . . . ?
C18 C19 C23 F14 95.7(8) . . . . ?
C20 C19 C23 F15 153.5(7) . . . . ?
C18 C19 C23 F15 -25.5(11) . . . . ?
C20 C19 C23 F13 33.0(11) . . . . ?
C18 C19 C23 F13 -146.0(7) . . . . ?
C20 C21 C24 F16 6.3(7) . . . . ?
C22 C21 C24 F16 -176.1(5) . . . . ?
C20 C21 C24 F17 127.5(5) . . . . ?
C22 C21 C24 F17 -54.9(6) . . . . ?
C20 C21 C24 F18 -114.6(6) . . . . ?
C22 C21 C24 F18 63.0(6) . . . . ?
C30 C25 C26 C27 1.9(8) . . . . ?
B1 C25 C26 C27 -173.5(5) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C25 C26 C27 C31 -179.6(5) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
C31 C27 C28 C29 179.1(5) . . . . ?
C27 C28 C29 C30 -0.9(9) . . . . ?
C27 C28 C29 C32 -178.3(5) . . . . ?
C28 C29 C30 C25 3.2(9) . . . . ?
C32 C29 C30 C25 -179.5(6) . . . . ?
C26 C25 C30 C29 -3.6(8) . . . . ?
B1 C25 C30 C29 171.9(5) . . . . ?
C28 C27 C31 F21 -93.9(6) . . . . ?
C26 C27 C31 F21 85.9(6) . . . . ?
C28 C27 C31 F19 146.4(5) . . . . ?
C26 C27 C31 F19 -33.8(8) . . . . ?
C28 C27 C31 F20 26.5(8) . . . . ?
C26 C27 C31 F20 -153.7(5) . . . . ?
C28 C29 C32 F23 88.9(8) . . . . ?
C30 C29 C32 F23 -88.4(9) . . . . ?
C28 C29 C32 F22 -33.1(9) . . . . ?
C30 C29 C32 F22 149.6(6) . . . . ?
C28 C29 C32 F24 -152.1(6) . . . . ?
C30 C29 C32 F24 30.6(8) . . . . ?
O1 C34 C35 O2 63.6(6) . . . . ?
O2 C36 C37 O3 -63.4(6) . . . . ?
C26 C25 B1 C9 -136.7(5) . . . . ?
C30 C25 B1 C9 48.1(7) . . . . ?
C26 C25 B1 C17 -16.2(7) . . . . ?
C30 C25 B1 C17 168.7(5) . . . . ?
C26 C25 B1 C1 102.4(6) . . . . ?
C30 C25 B1 C1 -72.7(6) . . . . ?
C10 C9 B1 C25 -158.4(5) . . . . ?
C14 C9 B1 C25 25.6(7) . . . . ?
C10 C9 B1 C17 79.3(7) . . . . ?
C14 C9 B1 C17 -96.6(6) . . . . ?
C10 C9 B1 C1 -37.6(7) . . . . ?
C14 C9 B1 C1 146.5(5) . . . . ?
C18 C17 B1 C25 -101.9(6) . . . . ?
C22 C17 B1 C25 79.1(6) . . . . ?
C18 C17 B1 C9 20.5(8) . . . . ?
C22 C17 B1 C9 -158.5(5) . . . . ?
C18 C17 B1 C1 138.4(6) . . . . ?
C22 C17 B1 C1 -40.6(7) . . . . ?
C6 C1 B1 C25 -157.7(5) . . . . ?
C2 C1 B1 C25 25.2(7) . . . . ?
C6 C1 B1 C9 80.2(6) . . . . ?
C2 C1 B1 C9 -96.9(6) . . . . ?
C6 C1 B1 C17 -37.0(7) . . . . ?
C2 C1 B1 C17 145.9(5) . . . . ?
C38 C33 O1 C34 80.9(7) 2_775 . . . ?
C38 C33 O1 Na1 -36.9(7) 2_775 . . . ?
C35 C34 O1 C33 178.1(5) . . . . ?
C35 C34 O1 Na1 -59.6(5) . . . . ?
C37 C36 O2 C35 176.0(5) . . . . ?
C37 C36 O2 Na1 25.5(6) . . . . ?
C34 C35 O2 C36 177.6(5) . . . . ?
C34 C35 O2 Na1 -33.6(7) . . . . ?
C36 C37 O3 C38 -165.8(5) . . . . ?
C36 C37 O3 Na1 66.4(5) . . . . ?
C33 C38 O3 C37 -73.7(6) 2_775 . . . ?
C33 C38 O3 Na1 46.2(6) 2_775 . . . ?
F3 C7 F1 Na1 -66.6(7) . . . . ?
F2 C7 F1 Na1 -179.2(4) . . . . ?
C3 C7 F1 Na1 57.7(8) . . . . ?
F10 C16 F11 Na2 -5.7(9) . . . . ?
F12 C16 F11 Na2 107.6(8) . . . . ?
C13 C16 F11 Na2 -129.6(6) . . . . ?
C50 O4 C39 C40 -165.4(11) . . . . ?
Na2 O4 C39 C40 77.1(11) . . . . ?
C41 O5 C40 C39 167.3(13) . . . . ?
Na2 O5 C40 C39 33.1(15) . . . . ?
O4 C39 C40 O5 -70.0(15) . . . . ?
C40 O5 C41 C42 -81.1(18) . . . . ?
Na2 O5 C41 C42 51.5(17) . . . . ?
C43 O6 C42 C41 -90.2(18) . . . . ?
Na2 O6 C42 C41 32(2) . . . . ?
O5 C41 C42 O6 -55(2) . . . . ?
C42 O6 C43 C44 93.2(16) . . . . ?
Na2 O6 C43 C44 -34.9(15) . . . . ?
C45 O7 C44 C43 148.4(17) . . . . ?
Na2 O7 C44 C43 -58.4(16) . . . . ?
O6 C43 C44 O7 57.4(18) . . . . ?
C44 O7 C45 C46 169.5(19) . . . . ?
Na2 O7 C45 C46 13(3) . . . . ?
C47 O8 C46 C45 166.4(16) . . . . ?
Na2 O8 C46 C45 37(2) . . . . ?
O7 C45 C46 O8 -31(3) . . . . ?
C46 O8 C47 C48 -166.5(17) . . . . ?
Na2 O8 C47 C48 -32.1(19) . . . . ?
C46 O8 C47 Na2 -134.4(15) . . . . ?
C49 O9 C48 C47 -165.2(16) . . . . ?
Na2 O9 C48 C47 -21(2) . . . . ?
O8 C47 C48 O9 36(2) . . . . ?
Na2 C47 C48 O9 14.1(13) . . . . ?
C48 O9 C49 C50 -166.7(15) . . . . ?
Na2 O9 C49 C50 50.3(16) . . . . ?
C39 O4 C50 C49 -64.3(16) . . . . ?
Na2 O4 C50 C49 54.3(13) . . . . ?
O9 C49 C50 O4 -67.5(17) . . . . ?

_refine_diff_density_max         1.852
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410982'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C12 H24 Li O4 S2'
_chemical_formula_sum            'C44 H36 B F24 Li O4 S2'
_chemical_formula_weight         1166.60

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'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   12.753(3)
_cell_length_b                   22.349(5)
_cell_length_c                   17.450(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.618(4)
_cell_angle_gamma                90
_cell_volume                     4950(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9089
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.240
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_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_reflns_number            65730
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.969
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             21600
_reflns_number_gt                15464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_max     0.905
_reflns_Friedel_fraction_full    0.930

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
 Owing to rotational disorder of some CF₃ groups within the [BArF]⁻ anion,
 certain C-F bond lengths needed to be restrained using the DFIX command in 
 order to retain sensible bond lengths. 

 An isotropic thermal parameter restraint was applied to some fluorine atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1049P)²+1.3756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5781 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.01(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21600
_refine_ls_number_parameters     1509
_refine_ls_number_restraints     1815
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1882
_refine_ls_wR_factor_gt          0.1651
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.8731(4) 0.8675(2) 0.2890(3) 0.0210(11) Uani 1 1 d . U . . .
C2 C 0.8618(5) 0.8984(3) 0.2186(3) 0.0242(12) Uani 1 1 d . U . . .
H2 H 0.8481 0.9402 0.2188 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8699(5) 0.8695(3) 0.1476(4) 0.0298(13) Uani 1 1 d . U . . .
C4 C 0.8884(5) 0.8088(3) 0.1444(4) 0.0323(14) Uani 1 1 d . U . . .
H4 H 0.8929 0.7893 0.0965 0.039 Uiso 1 1 calc R U . . .
C5 C 0.9005(5) 0.7766(3) 0.2144(4) 0.0270(13) Uani 1 1 d . U . . .
C6 C 0.8928(5) 0.8054(3) 0.2832(4) 0.0251(12) Uani 1 1 d . U . . .
H6 H 0.9010 0.7825 0.3292 0.030 Uiso 1 1 calc R U . . .
C7 C 0.8599(6) 0.9058(3) 0.0760(4) 0.0404(16) Uani 1 1 d D U . . .
C8 C 0.9225(6) 0.7109(3) 0.2141(4) 0.0374(15) Uani 1 1 d . U . . .
C9 C 0.8867(5) 0.9722(3) 0.3649(3) 0.0215(12) Uani 1 1 d . U . . .
C10 C 0.8083(5) 1.0138(3) 0.3379(4) 0.0254(13) Uani 1 1 d . U . . .
H10 H 0.7386 0.9999 0.3243 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8294(5) 1.0750(3) 0.3303(4) 0.0287(13) Uani 1 1 d . U . . .
C12 C 0.9301(6) 1.0972(3) 0.3491(4) 0.0309(14) Uani 1 1 d . U . . .
H12 H 0.9444 1.1388 0.3452 0.037 Uiso 1 1 calc R U . . .
C13 C 1.0086(5) 1.0577(3) 0.3736(4) 0.0283(13) Uani 1 1 d . U . . .
C14 C 0.9875(5) 0.9970(3) 0.3822(3) 0.0248(12) Uani 1 1 d . U . . .
H14 H 1.0437 0.9713 0.4006 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7394(6) 1.1149(3) 0.3032(5) 0.0395(17) Uani 1 1 d . U . . .
C16 C 1.1184(6) 1.0792(3) 0.3971(4) 0.0362(15) Uani 1 1 d . U . . .
C17 C 0.9526(5) 0.8749(2) 0.4385(3) 0.0216(11) Uani 1 1 d . U . . .
C18 C 0.9426(5) 0.8827(3) 0.5171(3) 0.0245(12) Uani 1 1 d . U . . .
H18 H 0.8780 0.8980 0.5318 0.029 Uiso 1 1 calc R U . . .
C19 C 1.0219(5) 0.8694(3) 0.5745(4) 0.0295(13) Uani 1 1 d . U . . .
C20 C 1.1173(5) 0.8453(3) 0.5562(4) 0.0319(14) Uani 1 1 d . U . . .
H20 H 1.1718 0.8355 0.5952 0.038 Uiso 1 1 calc R U . . .
C21 C 1.1297(6) 0.8364(3) 0.4789(4) 0.0323(14) Uani 1 1 d . U . . .
C22 C 1.0503(5) 0.8504(3) 0.4216(4) 0.0251(12) Uani 1 1 d . U . . .
H22 H 1.0617 0.8433 0.3693 0.030 Uiso 1 1 calc R U . . .
C23 C 1.0034(6) 0.8797(3) 0.6566(4) 0.0330(14) Uani 1 1 d . U . . .
C24 C 1.2314(5) 0.8123(3) 0.4552(4) 0.0364(15) Uani 1 1 d . U . . .
C25 C 0.7465(5) 0.8875(3) 0.4016(3) 0.0225(12) Uani 1 1 d . U . . .
C26 C 0.6991(5) 0.9271(3) 0.4502(4) 0.0285(13) Uani 1 1 d . U . . .
H26 H 0.7322 0.9644 0.4626 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6045(6) 0.9135(3) 0.4813(4) 0.0334(15) Uani 1 1 d . U . . .
C28 C 0.5547(5) 0.8594(3) 0.4656(4) 0.0332(15) Uani 1 1 d . U . . .
H28 H 0.4912 0.8498 0.4871 0.040 Uiso 1 1 calc R U . . .
C29 C 0.5997(5) 0.8195(3) 0.4177(4) 0.0284(13) Uani 1 1 d . U . . .
C30 C 0.6936(5) 0.8333(3) 0.3864(4) 0.0246(12) Uani 1 1 d . U . . .
H30 H 0.7225 0.8050 0.3538 0.030 Uiso 1 1 calc R U . . .
C31 C 0.5566(6) 0.9579(3) 0.5308(5) 0.0479(19) Uani 1 1 d D U . . .
C32 C 0.5466(5) 0.7607(3) 0.4006(5) 0.0385(16) Uani 1 1 d D U . . .
C33 C 0.4111(5) 0.4652(3) 0.3608(3) 0.0224(12) Uani 1 1 d . U . . .
C34 C 0.5133(5) 0.4869(3) 0.3794(3) 0.0222(12) Uani 1 1 d . U . . .
H34 H 0.5673 0.4594 0.3966 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5391(5) 0.5472(3) 0.3740(3) 0.0255(12) Uani 1 1 d . U . . .
C36 C 0.4619(5) 0.5893(3) 0.3506(3) 0.0250(12) Uani 1 1 d . U . . .
H36 H 0.4788 0.6305 0.3473 0.030 Uiso 1 1 calc R U . . .
C37 C 0.3602(5) 0.5692(3) 0.3324(4) 0.0254(12) Uani 1 1 d . U . . .
C38 C 0.3359(5) 0.5080(3) 0.3367(3) 0.0248(12) Uani 1 1 d . U . . .
H38 H 0.2655 0.4955 0.3226 0.030 Uiso 1 1 calc R U . . .
C39 C 0.6499(5) 0.5679(3) 0.3953(4) 0.0286(13) Uani 1 1 d . U . . .
C40 C 0.2714(5) 0.6114(3) 0.3080(4) 0.0316(14) Uani 1 1 d . U . . .
C41 C 0.3972(4) 0.3616(2) 0.2817(3) 0.0206(11) Uani 1 1 d . U . . .
C42 C 0.3878(5) 0.3938(3) 0.2120(4) 0.0251(12) Uani 1 1 d . U . . .
H42 H 0.3780 0.4359 0.2134 0.030 Uiso 1 1 calc R U . . .
C43 C 0.3925(5) 0.3656(3) 0.1409(4) 0.0260(12) Uani 1 1 d . U . . .
C44 C 0.4080(5) 0.3043(3) 0.1360(4) 0.0290(13) Uani 1 1 d . U . . .
H44 H 0.4118 0.2855 0.0875 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4180(5) 0.2709(3) 0.2039(4) 0.0257(12) Uani 1 1 d . U . . .
C46 C 0.4118(5) 0.2994(3) 0.2752(4) 0.0236(12) Uani 1 1 d . U . . .
H46 H 0.4177 0.2757 0.3206 0.028 Uiso 1 1 calc R U . . .
C47 C 0.3853(6) 0.4021(3) 0.0684(4) 0.0366(15) Uani 1 1 d . U . . .
C48 C 0.4317(6) 0.2050(3) 0.2013(4) 0.0373(16) Uani 1 1 d . U . . .
C49 C 0.4666(5) 0.3650(3) 0.4337(3) 0.0226(12) Uani 1 1 d . U . . .
C50 C 0.5640(5) 0.3394(3) 0.4186(4) 0.0251(12) Uani 1 1 d . U . . .
H50 H 0.5776 0.3328 0.3667 0.030 Uiso 1 1 calc R U . . .
C51 C 0.6403(5) 0.3236(3) 0.4776(4) 0.0300(13) Uani 1 1 d . U . . .
C52 C 0.6232(6) 0.3312(3) 0.5539(4) 0.0328(14) Uani 1 1 d . U . . .
H52 H 0.6756 0.3205 0.5940 0.039 Uiso 1 1 calc R U . . .
C53 C 0.5278(6) 0.3548(3) 0.5703(4) 0.0323(14) Uani 1 1 d . U . . .
C54 C 0.4510(5) 0.3710(3) 0.5118(4) 0.0267(13) Uani 1 1 d . U . . .
H54 H 0.3859 0.3865 0.5253 0.032 Uiso 1 1 calc R U . . .
C55 C 0.7431(5) 0.2976(3) 0.4580(4) 0.0357(15) Uani 1 1 d . U . . .
C56 C 0.5053(6) 0.3642(4) 0.6523(4) 0.0410(16) Uani 1 1 d D U . . .
C57 C 0.2621(5) 0.3827(2) 0.3870(3) 0.0223(12) Uani 1 1 d . U . . .
C58 C 0.2170(5) 0.4210(3) 0.4395(4) 0.0288(13) Uani 1 1 d . U . . .
H58 H 0.2567 0.4538 0.4614 0.035 Uiso 1 1 calc R U . . .
C59 C 0.1147(5) 0.4111(3) 0.4595(4) 0.0350(15) Uani 1 1 d . U . . .
C60 C 0.0540(5) 0.3636(3) 0.4286(4) 0.0332(15) Uani 1 1 d . U . . .
H60 H -0.0151 0.3568 0.4426 0.040 Uiso 1 1 calc R U . . .
C61 C 0.0972(5) 0.3268(3) 0.3774(4) 0.0270(13) Uani 1 1 d . U . . .
C62 C 0.1986(5) 0.3357(3) 0.3573(4) 0.0253(13) Uani 1 1 d . U . . .
H62 H 0.2259 0.3088 0.3221 0.030 Uiso 1 1 calc R U . . .
C63 C 0.0693(7) 0.4538(4) 0.5143(5) 0.0476(19) Uani 1 1 d . U . . .
C64 C 0.0303(5) 0.2755(3) 0.3443(4) 0.0334(15) Uani 1 1 d . U . . .
C65 C 0.3375(7) 0.7940(3) 0.9646(5) 0.0449(18) Uani 1 1 d . U . . .
H65A H 0.3044 0.7937 0.9108 0.054 Uiso 1 1 calc R U . . .
H65B H 0.3940 0.7635 0.9686 0.054 Uiso 1 1 calc R U . . .
C66 C 0.2564(7) 0.7763(3) 1.0165(5) 0.0448(17) Uani 1 1 d . U . . .
H66A H 0.1901 0.7982 1.0017 0.054 Uiso 1 1 calc R U . . .
H66B H 0.2419 0.7329 1.0110 0.054 Uiso 1 1 calc R U . . .
C67 C 0.2262(6) 0.7652(3) 1.1470(5) 0.0416(17) Uani 1 1 d . U . . .
H67A H 0.2375 0.7215 1.1523 0.050 Uiso 1 1 calc R U . . .
H67B H 0.1512 0.7725 1.1290 0.050 Uiso 1 1 calc R U . . .
C68 C 0.2547(7) 0.7957(3) 1.2219(5) 0.0447(18) Uani 1 1 d . U . . .
H68A H 0.2063 0.7823 1.2595 0.054 Uiso 1 1 calc R U . . .
H68B H 0.3272 0.7842 1.2419 0.054 Uiso 1 1 calc R U . . .
C69 C 0.1419(6) 0.8811(3) 1.1974(5) 0.0424(17) Uani 1 1 d . U . . .
H69A H 0.0968 0.8639 1.2349 0.051 Uiso 1 1 calc R U . . .
H69B H 0.1138 0.8683 1.1451 0.051 Uiso 1 1 calc R U . . .
C70 C 0.1416(6) 0.9491(3) 1.2027(5) 0.0427(17) Uani 1 1 d . U . . .
H70A H 0.1724 0.9616 1.2545 0.051 Uiso 1 1 calc R U . . .
H70B H 0.0682 0.9639 1.1953 0.051 Uiso 1 1 calc R U . . .
C71 C 0.3087(7) 1.0285(3) 1.1895(6) 0.051(2) Uani 1 1 d . U . . .
H71A H 0.3500 1.0526 1.1555 0.061 Uiso 1 1 calc R U . . .
H71B H 0.2679 1.0566 1.2188 0.061 Uiso 1 1 calc R U . . .
C72 C 0.3836(7) 0.9949(4) 1.2450(6) 0.059(2) Uani 1 1 d . U . . .
H72A H 0.4344 1.0227 1.2726 0.070 Uiso 1 1 calc R U . . .
H72B H 0.3446 0.9738 1.2833 0.070 Uiso 1 1 calc R U . . .
C73 C 0.5217(7) 0.9224(4) 1.2473(5) 0.052(2) Uani 1 1 d . U . . .
H73A H 0.4929 0.8977 1.2874 0.062 Uiso 1 1 calc R U . . .
H73B H 0.5716 0.9519 1.2728 0.062 Uiso 1 1 calc R U . . .
C74 C 0.5757(6) 0.8840(4) 1.1937(5) 0.0443(18) Uani 1 1 d . U . . .
H74A H 0.6084 0.9090 1.1557 0.053 Uiso 1 1 calc R U . . .
H74B H 0.6316 0.8601 1.2227 0.053 Uiso 1 1 calc R U . . .
C75 C 0.5371(6) 0.8115(4) 1.0953(5) 0.0443(18) Uani 1 1 d . U . . .
H75A H 0.4964 0.7739 1.0882 0.053 Uiso 1 1 calc R U . . .
H75B H 0.6114 0.8008 1.1110 0.053 Uiso 1 1 calc R U . . .
C76 C 0.5315(6) 0.8444(4) 1.0190(5) 0.0449(18) Uani 1 1 d . U . . .
H76A H 0.5592 0.8182 0.9801 0.054 Uiso 1 1 calc R U . . .
H76B H 0.5770 0.8803 1.0249 0.054 Uiso 1 1 calc R U . . .
C77 C 1.0753(7) 0.6599(4) 0.5437(5) 0.050(2) Uani 1 1 d . U . . .
H77A H 1.1320 0.6300 0.5406 0.060 Uiso 1 1 calc R U . . .
H77B H 1.0938 0.6955 0.5139 0.060 Uiso 1 1 calc R U . . .
C78 C 1.0729(6) 0.6779(3) 0.6260(5) 0.0429(17) Uani 1 1 d . U . . .
H78A H 1.1457 0.6864 0.6485 0.051 Uiso 1 1 calc R U . . .
H78B H 1.0317 0.7153 0.6282 0.051 Uiso 1 1 calc R U . . .
C79 C 1.0965(5) 0.5830(3) 0.6884(4) 0.0328(14) Uani 1 1 d . U . . .
H79A H 1.1602 0.5956 0.7214 0.039 Uiso 1 1 calc R U . . .
H79B H 1.1187 0.5661 0.6401 0.039 Uiso 1 1 calc R U . . .
C80 C 1.0365(5) 0.5371(3) 0.7294(4) 0.0347(15) Uani 1 1 d . U . . .
H80A H 1.0794 0.5005 0.7393 0.042 Uiso 1 1 calc R U . . .
H80B H 1.0180 0.5530 0.7793 0.042 Uiso 1 1 calc R U . . .
C81 C 0.8941(5) 0.4692(3) 0.7014(4) 0.0353(15) Uani 1 1 d . U . . .
H81A H 0.8694 0.4734 0.7532 0.042 Uiso 1 1 calc R U . . .
H81B H 0.9456 0.4360 0.7031 0.042 Uiso 1 1 calc R U . . .
C82 C 0.8026(6) 0.4557(3) 0.6433(5) 0.0368(16) Uani 1 1 d . U . . .
H82A H 0.7604 0.4233 0.6640 0.044 Uiso 1 1 calc R U . . .
H82B H 0.8304 0.4402 0.5962 0.044 Uiso 1 1 calc R U . . .
C83 C 0.6625(5) 0.5350(3) 0.7060(4) 0.0330(14) Uani 1 1 d . U . . .
H83A H 0.5927 0.5540 0.6944 0.040 Uiso 1 1 calc R U . . .
H83B H 0.6518 0.4971 0.7335 0.040 Uiso 1 1 calc R U . . .
C84 C 0.7321(6) 0.5764(3) 0.7596(4) 0.0348(15) Uani 1 1 d . U . . .
H84A H 0.6903 0.5917 0.8003 0.042 Uiso 1 1 calc R U . . .
H84B H 0.7918 0.5531 0.7848 0.042 Uiso 1 1 calc R U . . .
C85 C 0.6969(6) 0.6695(3) 0.6955(5) 0.0412(17) Uani 1 1 d . U . . .
H85A H 0.6668 0.6868 0.7407 0.049 Uiso 1 1 calc R U . . .
H85B H 0.6391 0.6508 0.6617 0.049 Uiso 1 1 calc R U . . .
C86 C 0.7490(6) 0.7177(3) 0.6524(5) 0.0405(16) Uani 1 1 d . U . . .
H86A H 0.6963 0.7474 0.6312 0.049 Uiso 1 1 calc R U . . .
H86B H 0.8034 0.7386 0.6869 0.049 Uiso 1 1 calc R U . . .
C87 C 0.8365(7) 0.7290(3) 0.5406(4) 0.0441(17) Uani 1 1 d . U . . .
H87A H 0.8961 0.7515 0.5676 0.053 Uiso 1 1 calc R U . . .
H87B H 0.7813 0.7581 0.5217 0.053 Uiso 1 1 calc R U . . .
C88 C 0.8737(7) 0.6950(4) 0.4736(4) 0.0461(18) Uani 1 1 d . U . . .
H88A H 0.9158 0.7224 0.4443 0.055 Uiso 1 1 calc R U . . .
H88B H 0.8112 0.6829 0.4389 0.055 Uiso 1 1 calc R U . . .
Li1 Li 0.3523(9) 0.8850(5) 1.1335(7) 0.034(2) Uani 1 1 d . U . . .
Li2 Li 0.8716(8) 0.6054(5) 0.6341(7) 0.030(2) Uani 1 1 d . U . . .
B1 B 0.8645(6) 0.9003(3) 0.3729(4) 0.0230(13) Uani 1 1 d . U . . .
B2 B 0.3847(5) 0.3933(3) 0.3651(4) 0.0213(13) Uani 1 1 d . U . . .
O1 O 0.2922(4) 0.7894(2) 1.0942(3) 0.0391(11) Uani 1 1 d . U . . .
O2 O 0.2485(4) 0.8604(2) 1.2139(3) 0.0368(11) Uani 1 1 d . U . . .
O3 O 0.4378(4) 0.9527(2) 1.2013(3) 0.0426(12) Uani 1 1 d . U . . .
O4 O 0.4975(4) 0.8454(2) 1.1554(3) 0.0420(12) Uani 1 1 d . U . . .
O5 O 1.0278(3) 0.63303(19) 0.6718(3) 0.0309(10) Uani 1 1 d . U . . .
O6 O 0.9433(3) 0.52384(19) 0.6802(3) 0.0296(10) Uani 1 1 d . U . . .
O7 O 0.7728(3) 0.62636(19) 0.7196(3) 0.0297(10) Uani 1 1 d . U . . .
O8 O 0.7957(4) 0.6882(2) 0.5916(3) 0.0357(11) Uani 1 1 d . U . . .
F1A F 0.7690(7) 0.8977(7) 0.0357(7) 0.064(4) Uani 0.558(16) 1 d D U P A 1
F2A F 0.9263(11) 0.8799(6) 0.0246(6) 0.086(5) Uani 0.558(16) 1 d . U P A 1
F3A F 0.8860(15) 0.9587(5) 0.0823(7) 0.076(4) Uani 0.558(16) 1 d . U P A 1
F4A F 0.985(3) 0.6931(8) 0.2738(10) 0.072(6) Uani 0.64(5) 1 d . U P B 1
F5A F 0.967(2) 0.6932(10) 0.1512(11) 0.070(5) Uani 0.64(5) 1 d . U P B 1
F6A F 0.8327(10) 0.6801(6) 0.214(2) 0.078(7) Uani 0.64(5) 1 d . U P B 1
F1B F 0.9415(11) 0.9355(10) 0.0617(10) 0.078(7) Uani 0.442(16) 1 d . U P A 2
F2B F 0.7879(14) 0.9522(8) 0.0785(8) 0.084(6) Uani 0.442(16) 1 d D U P A 2
F3B F 0.818(2) 0.8795(8) 0.0142(8) 0.081(5) Uani 0.442(16) 1 d D U P A 2
F4B F 0.914(5) 0.6856(10) 0.1472(13) 0.063(10) Uani 0.36(5) 1 d . U P B 2
F5B F 0.863(3) 0.6780(9) 0.257(2) 0.060(9) Uani 0.36(5) 1 d . U P B 2
F6B F 1.0212(19) 0.6981(14) 0.245(3) 0.071(9) Uani 0.36(5) 1 d . U P B 2
F7 F 0.6976(6) 1.1012(3) 0.2342(4) 0.091(2) Uani 1 1 d . U . . .
F8 F 0.7674(4) 1.17237(19) 0.2991(3) 0.0619(14) Uani 1 1 d . U . . .
F9 F 0.6633(4) 1.1137(3) 0.3498(4) 0.085(2) Uani 1 1 d . U . . .
F10 F 1.1394(4) 1.1318(2) 0.3653(3) 0.0578(14) Uani 1 1 d . U . . .
F11 F 1.1369(4) 1.0879(3) 0.4719(3) 0.0685(16) Uani 1 1 d . U . . .
F12 F 1.1907(4) 1.0407(3) 0.3780(4) 0.0834(19) Uani 1 1 d . U . . .
F13 F 0.9386(4) 0.83838(19) 0.6823(2) 0.0435(11) Uani 1 1 d . U . . .
F14 F 1.0904(4) 0.8785(3) 0.7046(2) 0.0554(13) Uani 1 1 d . U . . .
F15 F 0.9568(4) 0.9326(2) 0.6668(2) 0.0546(13) Uani 1 1 d . U . . .
F16 F 1.2177(4) 0.7602(2) 0.4179(4) 0.0690(16) Uani 1 1 d . U . . .
F17 F 1.3051(4) 0.8034(3) 0.5134(3) 0.0746(18) Uani 1 1 d . U . . .
F18 F 1.2743(4) 0.8479(2) 0.4051(3) 0.0624(14) Uani 1 1 d . U . . .
F19A F 0.5952(13) 0.9580(7) 0.6012(6) 0.088(5) Uani 0.562(18) 1 d D U P C 1
F20A F 0.5571(13) 1.0114(5) 0.5024(11) 0.076(5) Uani 0.562(18) 1 d . U P C 1
F21A F 0.4494(9) 0.9488(5) 0.5307(9) 0.077(4) Uani 0.562(18) 1 d . U P C 1
F22A F 0.5332(9) 0.7305(3) 0.4667(5) 0.087(3) Uani 0.807(12) 1 d . U P D 1
F23A F 0.4542(6) 0.7656(3) 0.3658(7) 0.085(3) Uani 0.807(12) 1 d . U P D 1
F24A F 0.6038(5) 0.7229(3) 0.3636(5) 0.061(3) Uani 0.807(12) 1 d . U P D 1
F19B F 0.497(2) 0.9984(13) 0.4957(14) 0.122(10) Uani 0.438(18) 1 d D U P C 2
F20B F 0.5150(15) 0.9339(5) 0.5912(10) 0.072(5) Uani 0.438(18) 1 d . U P C 2
F21B F 0.6324(10) 0.9923(8) 0.5731(11) 0.089(6) Uani 0.438(18) 1 d D U P C 2
F22B F 0.524(3) 0.7557(13) 0.3230(9) 0.062(7) Uani 0.193(12) 1 d D U P D 2
F23B F 0.601(2) 0.7125(10) 0.425(2) 0.071(8) Uani 0.193(12) 1 d D U P D 2
F24B F 0.4545(17) 0.7508(12) 0.425(2) 0.051(7) Uani 0.193(12) 1 d D U P D 2
F25 F 0.7179(3) 0.52314(18) 0.4108(3) 0.0458(11) Uani 1 1 d . U . . .
F26 F 0.6593(3) 0.60397(19) 0.4564(2) 0.0410(10) Uani 1 1 d . U . . .
F27 F 0.6881(3) 0.5995(2) 0.3376(3) 0.0457(11) Uani 1 1 d . U . . .
F28 F 0.3021(3) 0.66903(16) 0.3088(3) 0.0400(10) Uani 1 1 d . U . . .
F29 F 0.1930(4) 0.6079(2) 0.3535(3) 0.0535(13) Uani 1 1 d . U . . .
F30 F 0.2266(4) 0.6003(2) 0.2370(3) 0.0519(12) Uani 1 1 d . U . . .
F31 F 0.3212(6) 0.4480(3) 0.0712(3) 0.084(2) Uani 1 1 d . U . . .
F32 F 0.4765(4) 0.4239(3) 0.0530(3) 0.0770(19) Uani 1 1 d . U . . .
F33 F 0.3475(5) 0.3711(3) 0.0071(3) 0.0753(18) Uani 1 1 d . U . . .
F34 F 0.4820(6) 0.1869(3) 0.1424(4) 0.0827(19) Uani 1 1 d . U . . .
F35 F 0.3409(5) 0.1764(2) 0.1941(4) 0.0783(18) Uani 1 1 d . U . . .
F36 F 0.4837(5) 0.1831(2) 0.2645(3) 0.0734(18) Uani 1 1 d . U . . .
F37 F 0.7616(5) 0.3030(3) 0.3875(3) 0.0843(19) Uani 1 1 d . U . . .
F38 F 0.8248(4) 0.3176(3) 0.5025(4) 0.086(2) Uani 1 1 d . U . . .
F39 F 0.7501(4) 0.2385(3) 0.4731(5) 0.085(2) Uani 1 1 d . U . . .
F40A F 0.5909(6) 0.3604(11) 0.7020(5) 0.083(5) Uani 0.76(3) 1 d . U P E 1
F41A F 0.4325(11) 0.3295(6) 0.6738(6) 0.058(3) Uani 0.76(3) 1 d . U P E 1
F42A F 0.4727(17) 0.4212(4) 0.6625(7) 0.079(4) Uani 0.76(3) 1 d . U P E 1
F40B F 0.409(3) 0.355(2) 0.666(2) 0.051(7) Uani 0.24(3) 1 d . U P E 2
F41B F 0.520(3) 0.4180(10) 0.6812(19) 0.054(8) Uani 0.24(3) 1 d D U P E 2
F42B F 0.563(4) 0.3266(16) 0.7011(13) 0.057(8) Uani 0.24(3) 1 d . U P E 2
F43 F 0.1048(5) 0.5085(2) 0.5112(4) 0.081(2) Uani 1 1 d . U . . .
F44 F -0.0341(5) 0.4594(3) 0.5015(5) 0.092(2) Uani 1 1 d . U . . .
F45 F 0.0860(6) 0.4360(4) 0.5855(5) 0.103(2) Uani 1 1 d . U . . .
F46 F 0.0012(4) 0.23936(18) 0.3989(3) 0.0458(11) Uani 1 1 d . U . . .
F47 F 0.0808(3) 0.24199(18) 0.2947(3) 0.0436(11) Uani 1 1 d . U . . .
F48 F -0.0593(3) 0.2942(2) 0.3044(3) 0.0524(12) Uani 1 1 d . U . . .
S1 S 0.39727(16) 0.86747(8) 0.98455(11) 0.0383(4) Uani 1 1 d . U . . .
S2 S 0.21715(15) 0.98177(8) 1.12991(11) 0.0384(4) Uani 1 1 d . U . . .
S3 S 0.95224(17) 0.62864(9) 0.49830(11) 0.0421(4) Uani 1 1 d . U . . .
S4 S 0.71545(14) 0.51781(7) 0.61635(10) 0.0312(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.404(8) . ?
C1 C6 1.415(8) . ?
C1 B1 1.651(9) . ?
C2 C3 1.409(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(10) . ?
C3 C7 1.485(9) . ?
C4 C5 1.414(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(9) . ?
C5 C8 1.494(9) . ?
C6 H6 0.9500 . ?
C7 F3A 1.231(13) . ?
C7 F1B 1.280(14) . ?
C7 F3B 1.296(11) . ?
C7 F1A 1.308(9) . ?
C7 F2B 1.389(11) . ?
C7 F2A 1.416(12) . ?
C8 F4B 1.29(2) . ?
C8 F4A 1.312(16) . ?
C8 F6A 1.337(13) . ?
C8 F5B 1.34(2) . ?
C8 F5A 1.343(16) . ?
C8 F6B 1.35(3) . ?
C9 C14 1.405(8) . ?
C9 C10 1.413(8) . ?
C9 B1 1.640(8) . ?
C10 C11 1.403(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(10) . ?
C11 C15 1.493(10) . ?
C12 C13 1.372(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(9) . ?
C13 C16 1.499(10) . ?
C14 H14 0.9500 . ?
C15 F7 1.304(10) . ?
C15 F9 1.326(10) . ?
C15 F8 1.337(8) . ?
C16 F11 1.318(9) . ?
C16 F12 1.327(9) . ?
C16 F10 1.338(8) . ?
C17 C18 1.401(8) . ?
C17 C22 1.417(9) . ?
C17 B1 1.627(9) . ?
C18 C19 1.384(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(10) . ?
C19 C23 1.492(9) . ?
C20 C21 1.388(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(9) . ?
C21 C24 1.499(10) . ?
C22 H22 0.9500 . ?
C23 F14 1.324(8) . ?
C23 F15 1.342(8) . ?
C23 F13 1.345(8) . ?
C24 F17 1.330(8) . ?
C24 F16 1.336(9) . ?
C24 F18 1.339(9) . ?
C25 C30 1.397(8) . ?
C25 C26 1.403(9) . ?
C25 B1 1.657(9) . ?
C26 C27 1.403(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(10) . ?
C27 C31 1.484(10) . ?
C28 C29 1.384(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(9) . ?
C29 C32 1.493(9) . ?
C30 H30 0.9500 . ?
C31 F19A 1.278(10) . ?
C31 F20A 1.294(15) . ?
C31 F19B 1.296(12) . ?
C31 F20B 1.339(15) . ?
C31 F21A 1.383(13) . ?
C31 F21B 1.389(11) . ?
C32 F23A 1.277(10) . ?
C32 F24B 1.310(13) . ?
C32 F24A 1.325(9) . ?
C32 F23B 1.326(13) . ?
C32 F22A 1.361(11) . ?
C32 F22B 1.362(13) . ?
C33 C38 1.391(9) . ?
C33 C34 1.398(8) . ?
C33 B2 1.644(9) . ?
C34 C35 1.391(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(9) . ?
C35 C39 1.500(9) . ?
C36 C37 1.380(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.405(8) . ?
C37 C40 1.503(9) . ?
C38 H38 0.9500 . ?
C39 F26 1.334(8) . ?
C39 F25 1.334(8) . ?
C39 F27 1.358(7) . ?
C40 F30 1.335(8) . ?
C40 F29 1.338(8) . ?
C40 F28 1.346(7) . ?
C41 C42 1.407(8) . ?
C41 C46 1.409(8) . ?
C41 B2 1.641(9) . ?
C42 C43 1.398(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(9) . ?
C43 C47 1.502(9) . ?
C44 C45 1.395(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.406(8) . ?
C45 C48 1.484(9) . ?
C46 H46 0.9500 . ?
C47 F32 1.312(9) . ?
C47 F31 1.316(9) . ?
C47 F33 1.325(9) . ?
C48 F35 1.318(9) . ?
C48 F36 1.323(9) . ?
C48 F34 1.326(9) . ?
C49 C54 1.403(8) . ?
C49 C50 1.415(9) . ?
C49 B2 1.637(9) . ?
C50 C51 1.392(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(10) . ?
C51 C55 1.504(10) . ?
C52 C53 1.381(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(10) . ?
C53 C56 1.502(9) . ?
C54 H54 0.9500 . ?
C55 F37 1.281(9) . ?
C55 F38 1.316(9) . ?
C55 F39 1.348(9) . ?
C56 F40B 1.29(3) . ?
C56 F41A 1.293(11) . ?
C56 F41B 1.312(14) . ?
C56 F40A 1.329(11) . ?
C56 F42A 1.357(13) . ?
C56 F42B 1.36(3) . ?
C57 C62 1.394(8) . ?
C57 C58 1.415(8) . ?
C57 B2 1.663(9) . ?
C58 C59 1.401(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.391(10) . ?
C59 C63 1.507(10) . ?
C60 C61 1.369(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(9) . ?
C61 C64 1.509(9) . ?
C62 H62 0.9500 . ?
C63 F45 1.302(12) . ?
C63 F43 1.306(9) . ?
C63 F44 1.322(11) . ?
C64 F46 1.329(8) . ?
C64 F48 1.346(8) . ?
C64 F47 1.355(8) . ?
C65 C66 1.493(11) . ?
C65 S1 1.829(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O1 1.417(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 O1 1.415(9) . ?
C67 C68 1.487(12) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O2 1.456(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 O2 1.438(9) . ?
C69 C70 1.522(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 S2 1.820(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.494(13) . ?
C71 S2 1.817(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 O3 1.433(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 O3 1.441(10) . ?
C73 C74 1.486(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 O4 1.434(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 O4 1.426(9) . ?
C75 C76 1.516(12) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 S1 1.832(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.495(12) . ?
C77 S3 1.827(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O5 1.437(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 O5 1.433(8) . ?
C79 C80 1.502(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 O6 1.427(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 O6 1.438(8) . ?
C81 C82 1.500(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 S4 1.811(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.536(10) . ?
C83 S4 1.804(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 O7 1.440(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 O7 1.400(8) . ?
C85 C86 1.506(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 O8 1.427(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 O8 1.409(9) . ?
C87 C88 1.510(12) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 S3 1.817(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
Li1 O4 2.055(12) . ?
Li1 O2 2.094(12) . ?
Li1 O3 2.150(13) . ?
Li1 O1 2.349(13) . ?
Li1 S1 2.745(12) . ?
Li1 S2 2.761(11) . ?
Li2 O7 2.097(12) . ?
Li2 O5 2.128(12) . ?
Li2 O6 2.159(12) . ?
Li2 O8 2.185(12) . ?
Li2 S3 2.724(11) . ?
Li2 S4 2.788(11) . ?

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
_geom_angle_publ_flag
C2 C1 C6 115.0(6) . . ?
C2 C1 B1 123.2(5) . . ?
C6 C1 B1 121.8(5) . . ?
C1 C2 C3 122.3(6) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 C7 120.2(6) . . ?
C2 C3 C7 118.9(6) . . ?
C3 C4 C5 118.1(6) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 C8 119.6(6) . . ?
C4 C5 C8 120.1(6) . . ?
C5 C6 C1 123.4(6) . . ?
C5 C6 H6 118.3 . . ?
C1 C6 H6 118.3 . . ?
F1B C7 F3B 110.5(14) . . ?
F3A C7 F1A 113.5(11) . . ?
F1B C7 F2B 99.8(13) . . ?
F3B C7 F2B 98.4(14) . . ?
F3A C7 F2A 106.0(11) . . ?
F1A C7 F2A 99.0(10) . . ?
F3A C7 C3 116.7(8) . . ?
F1B C7 C3 116.2(8) . . ?
F3B C7 C3 116.6(10) . . ?
F1A C7 C3 112.1(7) . . ?
F2B C7 C3 112.6(7) . . ?
F2A C7 C3 107.6(7) . . ?
F4A C8 F6A 107.7(11) . . ?
F4B C8 F5B 105.1(14) . . ?
F4A C8 F5A 106.6(11) . . ?
F6A C8 F5A 105.9(10) . . ?
F4B C8 F6B 105.5(17) . . ?
F5B C8 F6B 102.2(17) . . ?
F4B C8 C5 115.7(13) . . ?
F4A C8 C5 113.3(9) . . ?
F6A C8 C5 110.1(8) . . ?
F5B C8 C5 114.9(10) . . ?
F5A C8 C5 112.9(10) . . ?
F6B C8 C5 112.1(14) . . ?
C14 C9 C10 114.5(5) . . ?
C14 C9 B1 122.0(5) . . ?
C10 C9 B1 123.5(5) . . ?
C11 C10 C9 122.5(6) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 C15 121.8(6) . . ?
C10 C11 C15 117.6(6) . . ?
C13 C12 C11 118.3(6) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 121.2(6) . . ?
C12 C13 C16 120.7(6) . . ?
C14 C13 C16 117.9(6) . . ?
C13 C14 C9 122.9(6) . . ?
C13 C14 H14 118.5 . . ?
C9 C14 H14 118.5 . . ?
F7 C15 F9 107.7(7) . . ?
F7 C15 F8 105.2(7) . . ?
F9 C15 F8 105.5(6) . . ?
F7 C15 C11 112.6(6) . . ?
F9 C15 C11 112.4(6) . . ?
F8 C15 C11 112.9(6) . . ?
F11 C16 F12 106.4(7) . . ?
F11 C16 F10 104.9(6) . . ?
F12 C16 F10 107.0(6) . . ?
F11 C16 C13 113.0(6) . . ?
F12 C16 C13 112.1(6) . . ?
F10 C16 C13 112.9(6) . . ?
C18 C17 C22 114.8(6) . . ?
C18 C17 B1 121.5(5) . . ?
C22 C17 B1 123.3(5) . . ?
C19 C18 C17 123.5(6) . . ?
C19 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C18 C19 C20 120.6(6) . . ?
C18 C19 C23 119.3(6) . . ?
C20 C19 C23 120.1(6) . . ?
C21 C20 C19 117.6(6) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C20 C21 C22 121.6(6) . . ?
C20 C21 C24 120.3(6) . . ?
C22 C21 C24 118.1(6) . . ?
C21 C22 C17 122.0(6) . . ?
C21 C22 H22 119.0 . . ?
C17 C22 H22 119.0 . . ?
F14 C23 F15 106.7(6) . . ?
F14 C23 F13 106.2(5) . . ?
F15 C23 F13 105.4(6) . . ?
F14 C23 C19 113.8(6) . . ?
F15 C23 C19 112.2(6) . . ?
F13 C23 C19 111.9(5) . . ?
F17 C24 F16 106.9(6) . . ?
F17 C24 F18 106.5(6) . . ?
F16 C24 F18 104.0(6) . . ?
F17 C24 C21 114.1(6) . . ?
F16 C24 C21 111.9(6) . . ?
F18 C24 C21 112.7(6) . . ?
C30 C25 C26 115.6(5) . . ?
C30 C25 B1 121.9(5) . . ?
C26 C25 B1 122.1(5) . . ?
C27 C26 C25 122.4(6) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 C31 119.6(6) . . ?
C26 C27 C31 119.9(6) . . ?
C27 C28 C29 118.3(6) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C28 C29 C30 121.0(6) . . ?
C28 C29 C32 118.7(6) . . ?
C30 C29 C32 120.3(6) . . ?
C25 C30 C29 122.2(6) . . ?
C25 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
F19A C31 F20A 110.5(12) . . ?
F19B C31 F20B 113.1(15) . . ?
F19A C31 F21A 106.7(11) . . ?
F20A C31 F21A 100.3(10) . . ?
F19B C31 F21B 102.2(17) . . ?
F20B C31 F21B 96.4(12) . . ?
F19A C31 C27 114.7(8) . . ?
F20A C31 C27 112.2(9) . . ?
F19B C31 C27 116.6(13) . . ?
F20B C31 C27 114.0(8) . . ?
F21A C31 C27 111.3(7) . . ?
F21B C31 C27 112.0(8) . . ?
F23A C32 F24A 110.4(8) . . ?
F24B C32 F23B 102(2) . . ?
F23A C32 F22A 105.0(8) . . ?
F24A C32 F22A 102.5(7) . . ?
F24B C32 F22B 102(2) . . ?
F23B C32 F22B 108(2) . . ?
F23A C32 C29 113.5(7) . . ?
F24B C32 C29 119.1(12) . . ?
F24A C32 C29 113.5(6) . . ?
F23B C32 C29 116.1(15) . . ?
F22A C32 C29 111.0(7) . . ?
F22B C32 C29 108.7(12) . . ?
C38 C33 C34 115.5(5) . . ?
C38 C33 B2 123.2(5) . . ?
C34 C33 B2 121.3(5) . . ?
C35 C34 C33 122.7(6) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 C35 C36 120.6(6) . . ?
C34 C35 C39 120.4(6) . . ?
C36 C35 C39 119.0(5) . . ?
C37 C36 C35 117.9(5) . . ?
C37 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
C36 C37 C38 120.8(6) . . ?
C36 C37 C40 121.7(5) . . ?
C38 C37 C40 117.5(5) . . ?
C33 C38 C37 122.4(6) . . ?
C33 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
F26 C39 F25 106.5(6) . . ?
F26 C39 F27 105.6(5) . . ?
F25 C39 F27 105.6(5) . . ?
F26 C39 C35 113.2(5) . . ?
F25 C39 C35 113.3(5) . . ?
F27 C39 C35 112.0(5) . . ?
F30 C40 F29 105.2(6) . . ?
F30 C40 F28 106.6(5) . . ?
F29 C40 F28 106.3(5) . . ?
F30 C40 C37 112.8(6) . . ?
F29 C40 C37 112.5(5) . . ?
F28 C40 C37 112.8(5) . . ?
C42 C41 C46 115.8(5) . . ?
C42 C41 B2 122.5(5) . . ?
C46 C41 B2 121.5(5) . . ?
C43 C42 C41 121.9(6) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 121.2(6) . . ?
C44 C43 C47 118.8(6) . . ?
C42 C43 C47 119.9(6) . . ?
C43 C44 C45 118.5(6) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C44 C45 C46 120.1(6) . . ?
C44 C45 C48 120.4(6) . . ?
C46 C45 C48 119.5(6) . . ?
C45 C46 C41 122.5(6) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
F32 C47 F31 106.6(7) . . ?
F32 C47 F33 106.9(6) . . ?
F31 C47 F33 105.1(7) . . ?
F32 C47 C43 113.1(6) . . ?
F31 C47 C43 112.2(6) . . ?
F33 C47 C43 112.5(6) . . ?
F35 C48 F36 105.3(7) . . ?
F35 C48 F34 105.3(7) . . ?
F36 C48 F34 106.9(6) . . ?
F35 C48 C45 112.3(6) . . ?
F36 C48 C45 113.1(6) . . ?
F34 C48 C45 113.2(7) . . ?
C54 C49 C50 115.5(6) . . ?
C54 C49 B2 122.2(5) . . ?
C50 C49 B2 121.9(5) . . ?
C51 C50 C49 121.8(6) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C52 C51 C50 121.2(6) . . ?
C52 C51 C55 119.4(6) . . ?
C50 C51 C55 119.4(6) . . ?
C51 C52 C53 118.2(6) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 H52 120.9 . . ?
C52 C53 C54 121.3(6) . . ?
C52 C53 C56 120.3(6) . . ?
C54 C53 C56 118.4(7) . . ?
C53 C54 C49 122.0(6) . . ?
C53 C54 H54 119.0 . . ?
C49 C54 H54 119.0 . . ?
F37 C55 F38 108.9(7) . . ?
F37 C55 F39 105.4(7) . . ?
F38 C55 F39 100.6(7) . . ?
F37 C55 C51 115.4(6) . . ?
F38 C55 C51 113.0(7) . . ?
F39 C55 C51 112.2(6) . . ?
F40B C56 F41B 101(2) . . ?
F41A C56 F40A 109.8(9) . . ?
F41A C56 F42A 106.6(9) . . ?
F40A C56 F42A 102.5(9) . . ?
F40B C56 F42B 104.5(19) . . ?
F41B C56 F42B 106.0(18) . . ?
F40B C56 C53 115.1(16) . . ?
F41A C56 C53 113.8(7) . . ?
F41B C56 C53 117.4(15) . . ?
F40A C56 C53 113.1(7) . . ?
F42A C56 C53 110.2(8) . . ?
F42B C56 C53 111.7(13) . . ?
C62 C57 C58 116.0(6) . . ?
C62 C57 B2 123.2(5) . . ?
C58 C57 B2 120.9(5) . . ?
C59 C58 C57 120.9(6) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C60 C59 C58 121.3(6) . . ?
C60 C59 C63 119.8(6) . . ?
C58 C59 C63 118.9(6) . . ?
C61 C60 C59 117.9(6) . . ?
C61 C60 H60 121.1 . . ?
C59 C60 H60 121.1 . . ?
C60 C61 C62 121.5(6) . . ?
C60 C61 C64 117.2(6) . . ?
C62 C61 C64 121.3(6) . . ?
C61 C62 C57 122.5(6) . . ?
C61 C62 H62 118.8 . . ?
C57 C62 H62 118.8 . . ?
F45 C63 F43 107.6(8) . . ?
F45 C63 F44 104.9(7) . . ?
F43 C63 F44 104.5(7) . . ?
F45 C63 C59 112.0(8) . . ?
F43 C63 C59 114.2(6) . . ?
F44 C63 C59 113.0(7) . . ?
F46 C64 F48 106.1(6) . . ?
F46 C64 F47 107.8(6) . . ?
F48 C64 F47 105.9(6) . . ?
F46 C64 C61 112.0(6) . . ?
F48 C64 C61 112.4(6) . . ?
F47 C64 C61 112.2(5) . . ?
C66 C65 S1 115.0(5) . . ?
C66 C65 H65A 108.5 . . ?
S1 C65 H65A 108.5 . . ?
C66 C65 H65B 108.5 . . ?
S1 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
O1 C66 C65 110.4(7) . . ?
O1 C66 H66A 109.6 . . ?
C65 C66 H66A 109.6 . . ?
O1 C66 H66B 109.6 . . ?
C65 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
O1 C67 C68 106.7(6) . . ?
O1 C67 H67A 110.4 . . ?
C68 C67 H67A 110.4 . . ?
O1 C67 H67B 110.4 . . ?
C68 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
O2 C68 C67 111.4(6) . . ?
O2 C68 H68A 109.3 . . ?
C67 C68 H68A 109.3 . . ?
O2 C68 H68B 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
O2 C69 C70 108.4(6) . . ?
O2 C69 H69A 110.0 . . ?
C70 C69 H69A 110.0 . . ?
O2 C69 H69B 110.0 . . ?
C70 C69 H69B 110.0 . . ?
H69A C69 H69B 108.4 . . ?
C69 C70 S2 110.7(5) . . ?
C69 C70 H70A 109.5 . . ?
S2 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
S2 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C72 C71 S2 114.5(6) . . ?
C72 C71 H71A 108.6 . . ?
S2 C71 H71A 108.6 . . ?
C72 C71 H71B 108.6 . . ?
S2 C71 H71B 108.6 . . ?
H71A C71 H71B 107.6 . . ?
O3 C72 C71 107.3(7) . . ?
O3 C72 H72A 110.2 . . ?
C71 C72 H72A 110.2 . . ?
O3 C72 H72B 110.2 . . ?
C71 C72 H72B 110.2 . . ?
H72A C72 H72B 108.5 . . ?
O3 C73 C74 106.6(7) . . ?
O3 C73 H73A 110.4 . . ?
C74 C73 H73A 110.4 . . ?
O3 C73 H73B 110.4 . . ?
C74 C73 H73B 110.4 . . ?
H73A C73 H73B 108.6 . . ?
O4 C74 C73 107.3(6) . . ?
O4 C74 H74A 110.3 . . ?
C73 C74 H74A 110.3 . . ?
O4 C74 H74B 110.3 . . ?
C73 C74 H74B 110.3 . . ?
H74A C74 H74B 108.5 . . ?
O4 C75 C76 113.5(6) . . ?
O4 C75 H75A 108.9 . . ?
C76 C75 H75A 108.9 . . ?
O4 C75 H75B 108.9 . . ?
C76 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
C75 C76 S1 112.8(5) . . ?
C75 C76 H76A 109.0 . . ?
S1 C76 H76A 109.0 . . ?
C75 C76 H76B 109.0 . . ?
S1 C76 H76B 109.0 . . ?
H76A C76 H76B 107.8 . . ?
C78 C77 S3 115.0(6) . . ?
C78 C77 H77A 108.5 . . ?
S3 C77 H77A 108.5 . . ?
C78 C77 H77B 108.5 . . ?
S3 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
O5 C78 C77 113.1(6) . . ?
O5 C78 H78A 109.0 . . ?
C77 C78 H78A 109.0 . . ?
O5 C78 H78B 108.9 . . ?
C77 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
O5 C79 C80 107.5(5) . . ?
O5 C79 H79A 110.2 . . ?
C80 C79 H79A 110.2 . . ?
O5 C79 H79B 110.2 . . ?
C80 C79 H79B 110.2 . . ?
H79A C79 H79B 108.5 . . ?
O6 C80 C79 106.8(6) . . ?
O6 C80 H80A 110.4 . . ?
C79 C80 H80A 110.4 . . ?
O6 C80 H80B 110.4 . . ?
C79 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
O6 C81 C82 109.1(6) . . ?
O6 C81 H81A 109.9 . . ?
C82 C81 H81A 109.9 . . ?
O6 C81 H81B 109.9 . . ?
C82 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?
C81 C82 S4 116.0(5) . . ?
C81 C82 H82A 108.3 . . ?
S4 C82 H82A 108.3 . . ?
C81 C82 H82B 108.3 . . ?
S4 C82 H82B 108.3 . . ?
H82A C82 H82B 107.4 . . ?
C84 C83 S4 114.4(5) . . ?
C84 C83 H83A 108.7 . . ?
S4 C83 H83A 108.7 . . ?
C84 C83 H83B 108.7 . . ?
S4 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
O7 C84 C83 112.7(6) . . ?
O7 C84 H84A 109.0 . . ?
C83 C84 H84A 109.0 . . ?
O7 C84 H84B 109.0 . . ?
C83 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
O7 C85 C86 108.5(6) . . ?
O7 C85 H85A 110.0 . . ?
C86 C85 H85A 110.0 . . ?
O7 C85 H85B 110.0 . . ?
C86 C85 H85B 110.0 . . ?
H85A C85 H85B 108.4 . . ?
O8 C86 C85 106.2(6) . . ?
O8 C86 H86A 110.5 . . ?
C85 C86 H86A 110.5 . . ?
O8 C86 H86B 110.5 . . ?
C85 C86 H86B 110.5 . . ?
H86A C86 H86B 108.7 . . ?
O8 C87 C88 109.0(6) . . ?
O8 C87 H87A 109.9 . . ?
C88 C87 H87A 109.9 . . ?
O8 C87 H87B 109.9 . . ?
C88 C87 H87B 109.9 . . ?
H87A C87 H87B 108.3 . . ?
C87 C88 S3 115.8(5) . . ?
C87 C88 H88A 108.3 . . ?
S3 C88 H88A 108.3 . . ?
C87 C88 H88B 108.3 . . ?
S3 C88 H88B 108.3 . . ?
H88A C88 H88B 107.4 . . ?
O4 Li1 O2 112.3(6) . . ?
O4 Li1 O3 78.5(5) . . ?
O2 Li1 O3 97.8(5) . . ?
O4 Li1 O1 85.7(4) . . ?
O2 Li1 O1 75.4(4) . . ?
O3 Li1 O1 159.0(6) . . ?
O4 Li1 S1 81.2(4) . . ?
O2 Li1 S1 143.3(6) . . ?
O3 Li1 S1 118.7(5) . . ?
O1 Li1 S1 71.7(3) . . ?
O4 Li1 S2 153.0(6) . . ?
O2 Li1 S2 77.7(4) . . ?
O3 Li1 S2 75.2(4) . . ?
O1 Li1 S2 121.4(5) . . ?
S1 Li1 S2 106.2(4) . . ?
O7 Li2 O5 109.0(5) . . ?
O7 Li2 O6 100.7(5) . . ?
O5 Li2 O6 77.3(4) . . ?
O7 Li2 O8 77.0(4) . . ?
O5 Li2 O8 103.2(5) . . ?
O6 Li2 O8 177.7(6) . . ?
O7 Li2 S3 151.7(5) . . ?
O5 Li2 S3 77.9(4) . . ?
O6 Li2 S3 107.6(5) . . ?
O8 Li2 S3 74.6(3) . . ?
O7 Li2 S4 76.3(3) . . ?
O5 Li2 S4 151.1(5) . . ?
O6 Li2 S4 73.8(3) . . ?
O8 Li2 S4 105.7(4) . . ?
S3 Li2 S4 111.3(4) . . ?
C17 B1 C9 106.8(5) . . ?
C17 B1 C1 111.6(5) . . ?
C9 B1 C1 109.4(5) . . ?
C17 B1 C25 108.2(5) . . ?
C9 B1 C25 111.4(5) . . ?
C1 B1 C25 109.5(5) . . ?
C49 B2 C41 111.8(5) . . ?
C49 B2 C33 107.0(5) . . ?
C41 B2 C33 110.1(5) . . ?
C49 B2 C57 108.9(5) . . ?
C41 B2 C57 108.5(5) . . ?
C33 B2 C57 110.6(5) . . ?
C67 O1 C66 112.8(6) . . ?
C67 O1 Li1 110.9(5) . . ?
C66 O1 Li1 122.2(5) . . ?
C69 O2 C68 112.3(6) . . ?
C69 O2 Li1 115.4(5) . . ?
C68 O2 Li1 107.0(5) . . ?
C72 O3 C73 112.5(6) . . ?
C72 O3 Li1 120.7(5) . . ?
C73 O3 Li1 106.6(6) . . ?
C75 O4 C74 112.5(6) . . ?
C75 O4 Li1 118.0(6) . . ?
C74 O4 Li1 113.6(6) . . ?
C79 O5 C78 112.8(5) . . ?
C79 O5 Li2 111.8(5) . . ?
C78 O5 Li2 116.4(5) . . ?
C80 O6 C81 112.3(5) . . ?
C80 O6 Li2 110.3(5) . . ?
C81 O6 Li2 129.3(5) . . ?
C85 O7 C84 114.0(5) . . ?
C85 O7 Li2 112.7(5) . . ?
C84 O7 Li2 116.2(5) . . ?
C87 O8 C86 112.2(5) . . ?
C87 O8 Li2 125.8(5) . . ?
C86 O8 Li2 109.9(5) . . ?
C65 S1 C76 99.7(4) . . ?
C65 S1 Li1 100.8(4) . . ?
C76 S1 Li1 90.2(4) . . ?
C71 S2 C70 100.7(4) . . ?
C71 S2 Li1 94.2(4) . . ?
C70 S2 Li1 92.4(3) . . ?
C88 S3 C77 102.7(4) . . ?
C88 S3 Li2 96.7(4) . . ?
C77 S3 Li2 94.4(4) . . ?
C83 S4 C82 102.1(3) . . ?
C83 S4 Li2 94.5(3) . . ?
C82 S4 Li2 95.5(3) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.4(9) . . . . ?
B1 C1 C2 C3 179.7(6) . . . . ?
C1 C2 C3 C4 0.8(10) . . . . ?
C1 C2 C3 C7 -178.3(6) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C7 C3 C4 C5 178.2(6) . . . . ?
C3 C4 C5 C6 0.6(9) . . . . ?
C3 C4 C5 C8 -178.9(6) . . . . ?
C4 C5 C6 C1 -0.2(9) . . . . ?
C8 C5 C6 C1 179.3(6) . . . . ?
C2 C1 C6 C5 0.0(9) . . . . ?
B1 C1 C6 C5 180.0(6) . . . . ?
C4 C3 C7 F3A -151.3(12) . . . . ?
C2 C3 C7 F3A 27.8(14) . . . . ?
C4 C3 C7 F1B -100.0(15) . . . . ?
C2 C3 C7 F1B 79.1(15) . . . . ?
C4 C3 C7 F3B 33.1(16) . . . . ?
C2 C3 C7 F3B -147.8(15) . . . . ?
C4 C3 C7 F1A 75.5(12) . . . . ?
C2 C3 C7 F1A -105.4(11) . . . . ?
C4 C3 C7 F2B 145.7(12) . . . . ?
C2 C3 C7 F2B -35.2(13) . . . . ?
C4 C3 C7 F2A -32.4(11) . . . . ?
C2 C3 C7 F2A 146.7(10) . . . . ?
C6 C5 C8 F4B 170(3) . . . . ?
C4 C5 C8 F4B -10(3) . . . . ?
C6 C5 C8 F4A -34.7(19) . . . . ?
C4 C5 C8 F4A 144.7(18) . . . . ?
C6 C5 C8 F6A 85.9(19) . . . . ?
C4 C5 C8 F6A -94.6(19) . . . . ?
C6 C5 C8 F5B 48(3) . . . . ?
C4 C5 C8 F5B -133(3) . . . . ?
C6 C5 C8 F5A -156.0(15) . . . . ?
C4 C5 C8 F5A 23.5(16) . . . . ?
C6 C5 C8 F6B -68(3) . . . . ?
C4 C5 C8 F6B 111(3) . . . . ?
C14 C9 C10 C11 -1.0(9) . . . . ?
B1 C9 C10 C11 -179.0(6) . . . . ?
C9 C10 C11 C12 0.3(10) . . . . ?
C9 C10 C11 C15 -178.4(6) . . . . ?
C10 C11 C12 C13 1.5(9) . . . . ?
C15 C11 C12 C13 -180.0(6) . . . . ?
C11 C12 C13 C14 -2.4(9) . . . . ?
C11 C12 C13 C16 -178.1(6) . . . . ?
C12 C13 C14 C9 1.7(9) . . . . ?
C16 C13 C14 C9 177.5(6) . . . . ?
C10 C9 C14 C13 0.1(9) . . . . ?
B1 C9 C14 C13 178.1(5) . . . . ?
C12 C11 C15 F7 119.4(8) . . . . ?
C10 C11 C15 F7 -62.0(9) . . . . ?
C12 C11 C15 F9 -118.7(7) . . . . ?
C10 C11 C15 F9 59.9(9) . . . . ?
C12 C11 C15 F8 0.4(10) . . . . ?
C10 C11 C15 F8 179.0(6) . . . . ?
C12 C13 C16 F11 94.9(8) . . . . ?
C14 C13 C16 F11 -80.9(8) . . . . ?
C12 C13 C16 F12 -144.9(7) . . . . ?
C14 C13 C16 F12 39.3(9) . . . . ?
C12 C13 C16 F10 -23.9(9) . . . . ?
C14 C13 C16 F10 160.3(6) . . . . ?
C22 C17 C18 C19 1.6(8) . . . . ?
B1 C17 C18 C19 -170.8(6) . . . . ?
C17 C18 C19 C20 -1.7(9) . . . . ?
C17 C18 C19 C23 179.6(6) . . . . ?
C18 C19 C20 C21 1.0(9) . . . . ?
C23 C19 C20 C21 179.7(6) . . . . ?
C19 C20 C21 C22 -0.4(10) . . . . ?
C19 C20 C21 C24 178.4(6) . . . . ?
C20 C21 C22 C17 0.5(10) . . . . ?
C24 C21 C22 C17 -178.4(6) . . . . ?
C18 C17 C22 C21 -1.0(8) . . . . ?
B1 C17 C22 C21 171.2(6) . . . . ?
C18 C19 C23 F14 -165.5(6) . . . . ?
C20 C19 C23 F14 15.8(9) . . . . ?
C18 C19 C23 F15 -44.2(8) . . . . ?
C20 C19 C23 F15 137.1(6) . . . . ?
C18 C19 C23 F13 74.1(8) . . . . ?
C20 C19 C23 F13 -104.6(7) . . . . ?
C20 C21 C24 F17 -2.6(10) . . . . ?
C22 C21 C24 F17 176.3(6) . . . . ?
C20 C21 C24 F16 119.0(7) . . . . ?
C22 C21 C24 F16 -62.1(9) . . . . ?
C20 C21 C24 F18 -124.1(7) . . . . ?
C22 C21 C24 F18 54.7(9) . . . . ?
C30 C25 C26 C27 -0.4(9) . . . . ?
B1 C25 C26 C27 -173.1(6) . . . . ?
C25 C26 C27 C28 0.9(11) . . . . ?
C25 C26 C27 C31 -178.4(7) . . . . ?
C26 C27 C28 C29 -0.9(11) . . . . ?
C31 C27 C28 C29 178.4(7) . . . . ?
C27 C28 C29 C30 0.5(11) . . . . ?
C27 C28 C29 C32 179.8(7) . . . . ?
C26 C25 C30 C29 -0.1(9) . . . . ?
B1 C25 C30 C29 172.6(6) . . . . ?
C28 C29 C30 C25 0.0(10) . . . . ?
C32 C29 C30 C25 -179.3(6) . . . . ?
C28 C27 C31 F19A 98.2(13) . . . . ?
C26 C27 C31 F19A -82.6(14) . . . . ?
C28 C27 C31 F20A -134.6(12) . . . . ?
C26 C27 C31 F20A 44.6(14) . . . . ?
C28 C27 C31 F19B -94(2) . . . . ?
C26 C27 C31 F19B 85(2) . . . . ?
C28 C27 C31 F20B 40.3(14) . . . . ?
C26 C27 C31 F20B -140.5(12) . . . . ?
C28 C27 C31 F21A -23.2(13) . . . . ?
C26 C27 C31 F21A 156.1(10) . . . . ?
C28 C27 C31 F21B 148.4(13) . . . . ?
C26 C27 C31 F21B -32.3(15) . . . . ?
C28 C29 C32 F23A 62.0(11) . . . . ?
C30 C29 C32 F23A -118.7(9) . . . . ?
C28 C29 C32 F24B 6(2) . . . . ?
C30 C29 C32 F24B -174(2) . . . . ?
C28 C29 C32 F24A -170.9(8) . . . . ?
C30 C29 C32 F24A 8.5(11) . . . . ?
C28 C29 C32 F23B -117(2) . . . . ?
C30 C29 C32 F23B 63(2) . . . . ?
C28 C29 C32 F22A -56.0(10) . . . . ?
C30 C29 C32 F22A 123.3(8) . . . . ?
C28 C29 C32 F22B 121.9(18) . . . . ?
C30 C29 C32 F22B -58.7(18) . . . . ?
C38 C33 C34 C35 -0.4(8) . . . . ?
B2 C33 C34 C35 177.8(5) . . . . ?
C33 C34 C35 C36 1.3(9) . . . . ?
C33 C34 C35 C39 179.6(6) . . . . ?
C34 C35 C36 C37 -0.7(9) . . . . ?
C39 C35 C36 C37 -179.1(6) . . . . ?
C35 C36 C37 C38 -0.6(9) . . . . ?
C35 C36 C37 C40 178.8(6) . . . . ?
C34 C33 C38 C37 -0.9(9) . . . . ?
B2 C33 C38 C37 -179.1(5) . . . . ?
C36 C37 C38 C33 1.4(9) . . . . ?
C40 C37 C38 C33 -178.0(6) . . . . ?
C34 C35 C39 F26 -114.9(6) . . . . ?
C36 C35 C39 F26 63.5(8) . . . . ?
C34 C35 C39 F25 6.6(8) . . . . ?
C36 C35 C39 F25 -175.1(6) . . . . ?
C34 C35 C39 F27 125.9(6) . . . . ?
C36 C35 C39 F27 -55.8(8) . . . . ?
C36 C37 C40 F30 118.8(7) . . . . ?
C38 C37 C40 F30 -61.8(8) . . . . ?
C36 C37 C40 F29 -122.4(6) . . . . ?
C38 C37 C40 F29 57.0(8) . . . . ?
C36 C37 C40 F28 -2.1(9) . . . . ?
C38 C37 C40 F28 177.3(5) . . . . ?
C46 C41 C42 C43 0.1(9) . . . . ?
B2 C41 C42 C43 -176.2(5) . . . . ?
C41 C42 C43 C44 -0.8(9) . . . . ?
C41 C42 C43 C47 -178.2(6) . . . . ?
C42 C43 C44 C45 0.6(9) . . . . ?
C47 C43 C44 C45 178.0(6) . . . . ?
C43 C44 C45 C46 0.3(9) . . . . ?
C43 C44 C45 C48 178.3(6) . . . . ?
C44 C45 C46 C41 -1.0(9) . . . . ?
C48 C45 C46 C41 -179.0(6) . . . . ?
C42 C41 C46 C45 0.7(8) . . . . ?
B2 C41 C46 C45 177.1(5) . . . . ?
C44 C43 C47 F32 -92.2(8) . . . . ?
C42 C43 C47 F32 85.2(8) . . . . ?
C44 C43 C47 F31 147.2(7) . . . . ?
C42 C43 C47 F31 -35.3(10) . . . . ?
C44 C43 C47 F33 29.0(9) . . . . ?
C42 C43 C47 F33 -153.6(6) . . . . ?
C44 C45 C48 F35 -88.6(8) . . . . ?
C46 C45 C48 F35 89.5(8) . . . . ?
C44 C45 C48 F36 152.4(7) . . . . ?
C46 C45 C48 F36 -29.6(9) . . . . ?
C44 C45 C48 F34 30.6(9) . . . . ?
C46 C45 C48 F34 -151.4(7) . . . . ?
C54 C49 C50 C51 -2.5(8) . . . . ?
B2 C49 C50 C51 170.1(5) . . . . ?
C49 C50 C51 C52 1.3(9) . . . . ?
C49 C50 C51 C55 -178.9(6) . . . . ?
C50 C51 C52 C53 0.2(9) . . . . ?
C55 C51 C52 C53 -179.6(6) . . . . ?
C51 C52 C53 C54 -0.4(10) . . . . ?
C51 C52 C53 C56 -179.8(6) . . . . ?
C52 C53 C54 C49 -0.9(10) . . . . ?
C56 C53 C54 C49 178.5(6) . . . . ?
C50 C49 C54 C53 2.3(9) . . . . ?
B2 C49 C54 C53 -170.3(6) . . . . ?
C52 C51 C55 F37 -166.5(7) . . . . ?
C50 C51 C55 F37 13.7(10) . . . . ?
C52 C51 C55 F38 -40.1(9) . . . . ?
C50 C51 C55 F38 140.1(7) . . . . ?
C52 C51 C55 F39 72.8(9) . . . . ?
C50 C51 C55 F39 -107.0(8) . . . . ?
C52 C53 C56 F40B -144(3) . . . . ?
C54 C53 C56 F40B 36(3) . . . . ?
C52 C53 C56 F41A -112.3(11) . . . . ?
C54 C53 C56 F41A 68.3(12) . . . . ?
C52 C53 C56 F41B 97(2) . . . . ?
C54 C53 C56 F41B -82(2) . . . . ?
C52 C53 C56 F40A 13.9(14) . . . . ?
C54 C53 C56 F40A -165.5(12) . . . . ?
C52 C53 C56 F42A 128.0(12) . . . . ?
C54 C53 C56 F42A -51.4(13) . . . . ?
C52 C53 C56 F42B -25(3) . . . . ?
C54 C53 C56 F42B 155(2) . . . . ?
C62 C57 C58 C59 0.1(10) . . . . ?
B2 C57 C58 C59 -178.3(6) . . . . ?
C57 C58 C59 C60 0.0(11) . . . . ?
C57 C58 C59 C63 -178.7(7) . . . . ?
C58 C59 C60 C61 -0.4(11) . . . . ?
C63 C59 C60 C61 178.2(7) . . . . ?
C59 C60 C61 C62 0.9(11) . . . . ?
C59 C60 C61 C64 -179.9(7) . . . . ?
C60 C61 C62 C57 -0.9(10) . . . . ?
C64 C61 C62 C57 180.0(6) . . . . ?
C58 C57 C62 C61 0.4(9) . . . . ?
B2 C57 C62 C61 178.7(6) . . . . ?
C60 C59 C63 F45 88.8(10) . . . . ?
C58 C59 C63 F45 -92.6(9) . . . . ?
C60 C59 C63 F43 -148.7(8) . . . . ?
C58 C59 C63 F43 30.0(12) . . . . ?
C60 C59 C63 F44 -29.4(11) . . . . ?
C58 C59 C63 F44 149.2(8) . . . . ?
C60 C61 C64 F46 -58.3(8) . . . . ?
C62 C61 C64 F46 120.9(7) . . . . ?
C60 C61 C64 F48 61.0(8) . . . . ?
C62 C61 C64 F48 -119.8(7) . . . . ?
C60 C61 C64 F47 -179.8(6) . . . . ?
C62 C61 C64 F47 -0.6(9) . . . . ?
S1 C65 C66 O1 -44.7(8) . . . . ?
O1 C67 C68 O2 54.5(8) . . . . ?
O2 C69 C70 S2 63.4(8) . . . . ?
S2 C71 C72 O3 55.6(9) . . . . ?
O3 C73 C74 O4 -56.4(9) . . . . ?
O4 C75 C76 S1 -57.9(8) . . . . ?
S3 C77 C78 O5 47.2(9) . . . . ?
O5 C79 C80 O6 56.5(7) . . . . ?
O6 C81 C82 S4 -46.1(7) . . . . ?
S4 C83 C84 O7 44.5(7) . . . . ?
O7 C85 C86 O8 56.0(8) . . . . ?
O8 C87 C88 S3 -46.0(8) . . . . ?
C18 C17 B1 C9 79.0(7) . . . . ?
C22 C17 B1 C9 -92.8(6) . . . . ?
C18 C17 B1 C1 -161.6(5) . . . . ?
C22 C17 B1 C1 26.7(8) . . . . ?
C18 C17 B1 C25 -41.1(7) . . . . ?
C22 C17 B1 C25 147.2(5) . . . . ?
C14 C9 B1 C17 27.3(7) . . . . ?
C10 C9 B1 C17 -154.9(6) . . . . ?
C14 C9 B1 C1 -93.6(7) . . . . ?
C10 C9 B1 C1 84.2(7) . . . . ?
C14 C9 B1 C25 145.2(6) . . . . ?
C10 C9 B1 C25 -37.0(8) . . . . ?
C2 C1 B1 C17 -139.5(6) . . . . ?
C6 C1 B1 C17 40.6(7) . . . . ?
C2 C1 B1 C9 -21.5(8) . . . . ?
C6 C1 B1 C9 158.5(5) . . . . ?
C2 C1 B1 C25 100.8(6) . . . . ?
C6 C1 B1 C25 -79.1(7) . . . . ?
C30 C25 B1 C17 -86.7(7) . . . . ?
C26 C25 B1 C17 85.6(7) . . . . ?
C30 C25 B1 C9 156.2(6) . . . . ?
C26 C25 B1 C9 -31.6(8) . . . . ?
C30 C25 B1 C1 35.1(8) . . . . ?
C26 C25 B1 C1 -152.7(6) . . . . ?
C54 C49 B2 C41 -160.4(5) . . . . ?
C50 C49 B2 C41 27.4(7) . . . . ?
C54 C49 B2 C33 79.0(6) . . . . ?
C50 C49 B2 C33 -93.2(6) . . . . ?
C54 C49 B2 C57 -40.6(7) . . . . ?
C50 C49 B2 C57 147.3(5) . . . . ?
C42 C41 B2 C49 -142.8(6) . . . . ?
C46 C41 B2 C49 41.1(7) . . . . ?
C42 C41 B2 C33 -24.1(8) . . . . ?
C46 C41 B2 C33 159.8(5) . . . . ?
C42 C41 B2 C57 97.1(6) . . . . ?
C46 C41 B2 C57 -79.1(7) . . . . ?
C38 C33 B2 C49 -150.9(6) . . . . ?
C34 C33 B2 C49 31.1(7) . . . . ?
C38 C33 B2 C41 87.4(7) . . . . ?
C34 C33 B2 C41 -90.6(7) . . . . ?
C38 C33 B2 C57 -32.5(8) . . . . ?
C34 C33 B2 C57 149.5(5) . . . . ?
C62 C57 B2 C49 -97.9(7) . . . . ?
C58 C57 B2 C49 80.4(7) . . . . ?
C62 C57 B2 C41 24.0(8) . . . . ?
C58 C57 B2 C41 -157.7(6) . . . . ?
C62 C57 B2 C33 144.9(6) . . . . ?
C58 C57 B2 C33 -36.9(8) . . . . ?
C68 C67 O1 C66 -164.7(6) . . . . ?
C68 C67 O1 Li1 -23.6(7) . . . . ?
C65 C66 O1 C67 -170.7(6) . . . . ?
C65 C66 O1 Li1 53.3(8) . . . . ?
C70 C69 O2 C68 171.2(6) . . . . ?
C70 C69 O2 Li1 -65.8(8) . . . . ?
C67 C68 O2 C69 68.7(8) . . . . ?
C67 C68 O2 Li1 -58.9(8) . . . . ?
C71 C72 O3 C73 172.8(7) . . . . ?
C71 C72 O3 Li1 -59.9(9) . . . . ?
C74 C73 O3 C72 -175.7(7) . . . . ?
C74 C73 O3 Li1 49.9(8) . . . . ?
C76 C75 O4 C74 -85.7(8) . . . . ?
C76 C75 O4 Li1 49.6(9) . . . . ?
C73 C74 O4 C75 172.5(7) . . . . ?
C73 C74 O4 Li1 35.1(8) . . . . ?
C80 C79 O5 C78 -174.5(6) . . . . ?
C80 C79 O5 Li2 -41.0(7) . . . . ?
C77 C78 O5 C79 73.8(8) . . . . ?
C77 C78 O5 Li2 -57.5(8) . . . . ?
C79 C80 O6 C81 163.4(5) . . . . ?
C79 C80 O6 Li2 -44.8(7) . . . . ?
C82 C81 O6 C80 -175.2(5) . . . . ?
C82 C81 O6 Li2 39.8(9) . . . . ?
C86 C85 O7 C84 -178.0(6) . . . . ?
C86 C85 O7 Li2 -42.7(8) . . . . ?
C83 C84 O7 C85 71.6(7) . . . . ?
C83 C84 O7 Li2 -62.1(7) . . . . ?
C88 C87 O8 C86 -173.9(6) . . . . ?
C88 C87 O8 Li2 47.6(9) . . . . ?
C85 C86 O8 C87 172.8(6) . . . . ?
C85 C86 O8 Li2 -42.1(7) . . . . ?
C66 C65 S1 C76 112.0(6) . . . . ?
C66 C65 S1 Li1 19.9(7) . . . . ?
C75 C76 S1 C65 -67.3(6) . . . . ?
C75 C76 S1 Li1 33.7(6) . . . . ?
C72 C71 S2 C70 64.6(7) . . . . ?
C72 C71 S2 Li1 -28.6(7) . . . . ?
C69 C70 S2 C71 -125.8(6) . . . . ?
C69 C70 S2 Li1 -31.1(6) . . . . ?
C87 C88 S3 C77 -69.8(6) . . . . ?
C87 C88 S3 Li2 26.3(6) . . . . ?
C78 C77 S3 C88 80.5(7) . . . . ?
C78 C77 S3 Li2 -17.4(7) . . . . ?
C84 C83 S4 C82 84.5(6) . . . . ?
C84 C83 S4 Li2 -12.2(6) . . . . ?
C81 C82 S4 C83 -63.8(6) . . . . ?
C81 C82 S4 Li2 32.0(6) . . . . ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410983'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C12 H24 Na O4 S2'
_chemical_formula_sum            'C44 H36 B F24 Na O4 S2'
_chemical_formula_weight         1182.65

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   12.682(3)
_cell_length_b                   22.573(5)
_cell_length_c                   17.452(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.460(3)
_cell_angle_gamma                90
_cell_volume                     4953.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11864
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.249
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'

_exptl_special_details           
;
Rigaku CrystalClear-SM Expert 2.1 b29
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_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_reflns_number            37772
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.952
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             16023
_reflns_number_gt                14298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
 Refined as a 2-component inversion twin.

 Owing to rotational disorder of some CF₃ groups within the [BArF]⁻ anion,
 certain C-F bond lengths needed to be restrained using the DFIX command in 
 order to retain sensible bond lengths. Additionally, owing to positional 
 disorder within the macrocyclic ligand, certain C-C and C-O bond lengths also
 had to be restrained using DFIX.

 A global isotropic thermal parameter restraint of 0.05 was applied to all 
 fluorine atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+1.9290P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16023
_refine_ls_number_parameters     1574
_refine_ls_number_restraints     2326
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.8203(3) 0.97902(19) 0.4194(2) 0.0202(9) Uani 1 1 d . U . . .
C2 C 0.9226(4) 1.00202(19) 0.4400(3) 0.0230(9) Uani 1 1 d . U . . .
H2 H 0.9781 0.9758 0.4599 0.028 Uiso 1 1 calc R U . . .
C3 C 0.9460(4) 1.0619(2) 0.4326(3) 0.0246(10) Uani 1 1 d . U . . .
C4 C 0.8666(4) 1.1021(2) 0.4040(3) 0.0263(10) Uani 1 1 d . U . . .
H4 H 0.8821 1.1430 0.3993 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7651(4) 1.0805(2) 0.3828(3) 0.0253(10) Uani 1 1 d . U . . .
C6 C 0.7436(3) 1.02037(19) 0.3900(3) 0.0220(9) Uani 1 1 d . U . . .
H6 H 0.6733 1.0068 0.3742 0.026 Uiso 1 1 calc R U . . .
C7 C 1.0570(4) 1.0826(2) 0.4578(3) 0.0317(11) Uani 1 1 d . U . . .
C8 C 0.6766(4) 1.1209(2) 0.3520(3) 0.0333(11) Uani 1 1 d . U . . .
C9 C 0.8853(3) 0.88013(17) 0.4913(3) 0.0192(9) Uani 1 1 d . U . . .
C10 C 0.8751(4) 0.88580(18) 0.5701(3) 0.0220(9) Uani 1 1 d . U . . .
H10 H 0.8111 0.9017 0.5844 0.026 Uiso 1 1 calc R U . . .
C11 C 0.9551(4) 0.8691(2) 0.6277(3) 0.0262(10) Uani 1 1 d . U . . .
C12 C 1.0500(4) 0.8450(2) 0.6103(3) 0.0290(11) Uani 1 1 d . U . . .
H12 H 1.1044 0.8330 0.6499 0.035 Uiso 1 1 calc R U . . .
C13 C 1.0622(4) 0.8390(2) 0.5332(3) 0.0277(10) Uani 1 1 d . U . . .
C14 C 0.9820(3) 0.85594(19) 0.4753(3) 0.0226(9) Uani 1 1 d . U . . .
H14 H 0.9931 0.8509 0.4229 0.027 Uiso 1 1 calc R U . . .
C15 C 0.9371(4) 0.8777(2) 0.7102(3) 0.0315(11) Uani 1 1 d . U . . .
C16 C 1.1625(4) 0.8150(2) 0.5088(3) 0.0393(13) Uani 1 1 d D U . . .
C17 C 0.6774(3) 0.89416(19) 0.4503(3) 0.0204(9) Uani 1 1 d . U . . .
C18 C 0.6273(4) 0.93315(19) 0.4966(3) 0.0253(10) Uani 1 1 d . U . . .
H18 H 0.6596 0.9704 0.5098 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5314(4) 0.9191(2) 0.5240(3) 0.0310(11) Uani 1 1 d . U . . .
C20 C 0.4822(4) 0.8646(2) 0.5075(3) 0.0278(11) Uani 1 1 d . U . . .
H20 H 0.4180 0.8546 0.5269 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5308(3) 0.8252(2) 0.4614(3) 0.0246(10) Uani 1 1 d . U . . .
C22 C 0.6256(3) 0.83985(19) 0.4340(3) 0.0214(9) Uani 1 1 d . U . . .
H22 H 0.6566 0.8119 0.4029 0.026 Uiso 1 1 calc R U . . .
C23 C 0.4820(5) 0.9627(2) 0.5739(4) 0.0497(15) Uani 1 1 d D U . . .
C24 C 0.4804(4) 0.7664(2) 0.4436(3) 0.0347(12) Uani 1 1 d D U . . .
C25 C 0.8050(3) 0.87666(18) 0.3402(3) 0.0204(9) Uani 1 1 d . U . . .
C26 C 0.7935(4) 0.9085(2) 0.2701(3) 0.0254(10) Uani 1 1 d . U . . .
H26 H 0.7807 0.9500 0.2714 0.031 Uiso 1 1 calc R U . . .
C27 C 0.8002(4) 0.8816(2) 0.1994(3) 0.0307(11) Uani 1 1 d . U . . .
C28 C 0.8196(4) 0.8209(2) 0.1942(3) 0.0310(11) Uani 1 1 d . U . . .
H28 H 0.8243 0.8025 0.1458 0.037 Uiso 1 1 calc R U . . .
C29 C 0.8318(4) 0.7880(2) 0.2624(3) 0.0257(10) Uani 1 1 d . U . . .
C30 C 0.8245(3) 0.81587(19) 0.3327(3) 0.0221(9) Uani 1 1 d . U . . .
H30 H 0.8333 0.7924 0.3783 0.026 Uiso 1 1 calc R U . . .
C31 C 0.7886(4) 0.9169(2) 0.1270(3) 0.0427(13) Uani 1 1 d D U . . .
C32 C 0.8547(4) 0.7231(2) 0.2620(3) 0.0354(12) Uani 1 1 d . U . . .
C33 C 1.3572(3) 1.47155(18) 0.4019(2) 0.0184(9) Uani 1 1 d . U . . .
C34 C 1.4604(4) 1.49311(19) 0.4234(3) 0.0208(9) Uani 1 1 d . U . . .
H34 H 1.5148 1.4659 0.4424 0.025 Uiso 1 1 calc R U . . .
C35 C 1.4866(4) 1.55322(19) 0.4182(3) 0.0221(9) Uani 1 1 d . U . . .
C36 C 1.4087(3) 1.59452(19) 0.3918(3) 0.0220(9) Uani 1 1 d . U . . .
H36 H 1.4258 1.6353 0.3880 0.026 Uiso 1 1 calc R U . . .
C37 C 1.3054(3) 1.57464(19) 0.3711(3) 0.0219(9) Uani 1 1 d . U . . .
C38 C 1.2814(3) 1.51440(19) 0.3755(3) 0.0214(9) Uani 1 1 d . U . . .
H38 H 1.2103 1.5020 0.3598 0.026 Uiso 1 1 calc R U . . .
C39 C 1.5976(4) 1.57343(19) 0.4424(3) 0.0250(10) Uani 1 1 d . U . . .
C40 C 1.2172(4) 1.6169(2) 0.3441(3) 0.0296(11) Uani 1 1 d . U . . .
C41 C 1.3419(3) 1.37016(19) 0.3201(3) 0.0193(9) Uani 1 1 d . U . . .
C42 C 1.3332(3) 1.4022(2) 0.2507(3) 0.0209(9) Uani 1 1 d . U . . .
H42 H 1.3260 1.4441 0.2525 0.025 Uiso 1 1 calc R U . . .
C43 C 1.3347(3) 1.3748(2) 0.1791(3) 0.0248(10) Uani 1 1 d . U . . .
C44 C 1.3483(3) 1.3140(2) 0.1736(3) 0.0267(10) Uani 1 1 d . U . . .
H44 H 1.3498 1.2954 0.1249 0.032 Uiso 1 1 calc R U . . .
C45 C 1.3597(3) 1.2809(2) 0.2418(3) 0.0234(10) Uani 1 1 d . U . . .
C46 C 1.3563(3) 1.30861(19) 0.3131(3) 0.0197(9) Uani 1 1 d . U . . .
H46 H 1.3642 1.2850 0.3585 0.024 Uiso 1 1 calc R U . . .
C47 C 1.3247(4) 1.4118(2) 0.1071(3) 0.0317(11) Uani 1 1 d . U . . .
C48 C 1.3742(4) 1.2152(2) 0.2397(3) 0.0322(11) Uani 1 1 d . U . . .
C49 C 1.4129(3) 1.37033(18) 0.4735(3) 0.0186(9) Uani 1 1 d . U . . .
C50 C 1.5101(3) 1.34590(18) 0.4595(3) 0.0208(9) Uani 1 1 d . U . . .
H50 H 1.5246 1.3424 0.4077 0.025 Uiso 1 1 calc R U . . .
C51 C 1.5863(3) 1.32650(19) 0.5190(3) 0.0230(9) Uani 1 1 d . U . . .
C52 C 1.5678(4) 1.3306(2) 0.5950(3) 0.0275(10) Uani 1 1 d . U . . .
H52 H 1.6194 1.3173 0.6358 0.033 Uiso 1 1 calc R U . . .
C53 C 1.4718(4) 1.3545(2) 0.6104(3) 0.0273(10) Uani 1 1 d . U . . .
C54 C 1.3961(3) 1.37361(19) 0.5508(3) 0.0223(9) Uani 1 1 d . U . . .
H54 H 1.3309 1.3894 0.5630 0.027 Uiso 1 1 calc R U . . .
C55 C 1.6900(4) 1.3019(2) 0.5012(3) 0.0292(11) Uani 1 1 d . U . . .
C56 C 1.4475(4) 1.3597(3) 0.6918(3) 0.0384(13) Uani 1 1 d . U . . .
C57 C 1.2060(3) 1.38971(18) 0.4222(2) 0.0181(9) Uani 1 1 d . U . . .
C58 C 1.1585(3) 1.42562(19) 0.4735(3) 0.0235(10) Uani 1 1 d . U . . .
H58 H 1.1977 1.4582 0.4970 0.028 Uiso 1 1 calc R U . . .
C59 C 1.0561(4) 1.4155(2) 0.4916(3) 0.0274(10) Uani 1 1 d . U . . .
C60 C 0.9963(4) 1.3689(2) 0.4590(3) 0.0272(10) Uani 1 1 d . U . . .
H60 H 0.9265 1.3619 0.4712 0.033 Uiso 1 1 calc R U . . .
C61 C 1.0408(3) 1.33225(19) 0.4078(3) 0.0224(9) Uani 1 1 d . U . . .
C62 C 1.1430(3) 1.34277(18) 0.3902(3) 0.0191(9) Uani 1 1 d . U . . .
H62 H 1.1712 1.3170 0.3549 0.023 Uiso 1 1 calc R U . . .
C63 C 1.0113(4) 1.4560(2) 0.5479(4) 0.0412(14) Uani 1 1 d . U . . .
C64 C 0.9766(4) 1.2807(2) 0.3733(3) 0.0293(11) Uani 1 1 d . U . . .
C65 C 1.2545(5) 0.9619(3) 0.7469(4) 0.0575(17) Uani 1 1 d . U . . .
H65A H 1.2209 0.9354 0.7819 0.069 Uiso 1 1 calc R U . . .
H65B H 1.2911 0.9364 0.7125 0.069 Uiso 1 1 calc R U . . .
C66 C 1.3369(5) 0.9977(3) 0.7950(4) 0.0567(17) Uani 1 1 d . U . . .
H66A H 1.3066 1.0140 0.8401 0.068 Uiso 1 1 calc R U . . .
H66B H 1.3978 0.9721 0.8144 0.068 Uiso 1 1 calc R U . . .
C67A C 1.472(2) 1.0696(14) 0.7792(13) 0.036(4) Uani 0.62(2) 1 d . U P A 1
H67A H 1.5288 1.0433 0.7656 0.043 Uiso 0.62(2) 1 calc R U P A 1
H67B H 1.4782 1.0722 0.8362 0.043 Uiso 0.62(2) 1 calc R U P A 1
C68A C 1.4850(10) 1.1305(6) 0.7461(7) 0.038(3) Uani 0.62(2) 1 d . U P A 1
H68A H 1.4371 1.1592 0.7671 0.045 Uiso 0.62(2) 1 calc R U P A 1
H68B H 1.5592 1.1443 0.7593 0.045 Uiso 0.62(2) 1 calc R U P A 1
C69A C 1.4923(16) 1.1746(8) 0.6241(11) 0.036(4) Uani 0.62(2) 1 d . U P A 1
H69A H 1.5693 1.1815 0.6387 0.043 Uiso 0.62(2) 1 calc R U P A 1
H69B H 1.4538 1.2106 0.6371 0.043 Uiso 0.62(2) 1 calc R U P A 1
C70A C 1.470(2) 1.1632(14) 0.5391(10) 0.041(4) Uani 0.62(2) 1 d . U P A 1
H70A H 1.5126 1.1286 0.5262 0.049 Uiso 0.62(2) 1 calc R U P A 1
H70B H 1.4938 1.1979 0.5112 0.049 Uiso 0.62(2) 1 calc R U P A 1
C67B C 1.466(4) 1.073(2) 0.793(2) 0.045(7) Uani 0.38(2) 1 d D U P A 2
H67C H 1.5153 1.0427 0.8186 0.054 Uiso 0.38(2) 1 calc R U P A 2
H67D H 1.4459 1.1005 0.8324 0.054 Uiso 0.38(2) 1 calc R U P A 2
C68B C 1.5173(13) 1.1060(9) 0.7301(10) 0.034(4) Uani 0.38(2) 1 d D U P A 2
H68C H 1.5828 1.1266 0.7531 0.041 Uiso 0.38(2) 1 calc R U P A 2
H68D H 1.5358 1.0781 0.6902 0.041 Uiso 0.38(2) 1 calc R U P A 2
C69B C 1.478(3) 1.1898(14) 0.642(2) 0.040(6) Uani 0.38(2) 1 d . U P A 2
H69C H 1.5527 1.2003 0.6619 0.049 Uiso 0.38(2) 1 calc R U P A 2
H69D H 1.4357 1.2266 0.6388 0.049 Uiso 0.38(2) 1 calc R U P A 2
C70B C 1.475(3) 1.164(2) 0.5615(19) 0.040(6) Uani 0.38(2) 1 d . U P A 2
H70C H 1.5143 1.1254 0.5660 0.048 Uiso 0.38(2) 1 calc R U P A 2
H70D H 1.5141 1.1905 0.5303 0.048 Uiso 0.38(2) 1 calc R U P A 2
C71 C 1.2833(4) 1.2244(2) 0.5084(3) 0.0412(13) Uani 1 1 d . U . . .
H71A H 1.3424 1.2513 0.5280 0.049 Uiso 1 1 calc R U . . .
H71B H 1.2581 1.2364 0.4545 0.049 Uiso 1 1 calc R U . . .
C72 C 1.1941(4) 1.2338(2) 0.5560(3) 0.0351(12) Uani 1 1 d . U . . .
H72A H 1.1790 1.2767 0.5593 0.042 Uiso 1 1 calc R U . . .
H72B H 1.1290 1.2140 0.5309 0.042 Uiso 1 1 calc R U . . .
C73A C 1.144(3) 1.2265(17) 0.6815(15) 0.038(5) Uani 0.633(16) 1 d D U P A 1
H73A H 1.0721 1.2215 0.6529 0.045 Uiso 0.633(16) 1 calc R U P A 1
H73B H 1.1535 1.2687 0.6964 0.045 Uiso 0.633(16) 1 calc R U P A 1
C74A C 1.1552(14) 1.1894(6) 0.7513(13) 0.041(3) Uani 0.633(16) 1 d D U P A 1
H74A H 1.2279 1.1929 0.7795 0.049 Uiso 0.633(16) 1 calc R U P A 1
H74B H 1.1036 1.2019 0.7861 0.049 Uiso 0.633(16) 1 calc R U P A 1
C75A C 1.1230(10) 1.0901(5) 0.7891(7) 0.047(3) Uani 0.633(16) 1 d . U P A 1
H75A H 1.0744 1.1075 0.8230 0.057 Uiso 0.633(16) 1 calc R U P A 1
H75B H 1.1929 1.0831 0.8202 0.057 Uiso 0.633(16) 1 calc R U P A 1
C76A C 1.078(2) 1.0322(9) 0.7549(18) 0.052(5) Uani 0.633(16) 1 d . U P A 1
H76A H 1.0043 1.0392 0.7299 0.062 Uiso 0.633(16) 1 calc R U P A 1
H76B H 1.0741 1.0035 0.7974 0.062 Uiso 0.633(16) 1 calc R U P A 1
C73B C 1.153(5) 1.232(3) 0.684(2) 0.033(7) Uani 0.367(16) 1 d D U P A 2
H73C H 1.0778 1.2244 0.6638 0.040 Uiso 0.367(16) 1 calc R U P A 2
H73D H 1.1625 1.2756 0.6915 0.040 Uiso 0.367(16) 1 calc R U P A 2
C74B C 1.184(2) 1.1995(7) 0.761(2) 0.029(4) Uani 0.367(16) 1 d D U P A 2
H74C H 1.2577 1.2101 0.7817 0.035 Uiso 0.367(16) 1 calc R U P A 2
H74D H 1.1373 1.2140 0.7989 0.035 Uiso 0.367(16) 1 calc R U P A 2
C75B C 1.0717(14) 1.1135(7) 0.7501(11) 0.037(5) Uani 0.367(16) 1 d . U P A 2
H75C H 1.0340 1.1220 0.6980 0.044 Uiso 0.367(16) 1 calc R U P A 2
H75D H 1.0312 1.1317 0.7889 0.044 Uiso 0.367(16) 1 calc R U P A 2
C76B C 1.081(4) 1.0453(16) 0.763(3) 0.040(5) Uani 0.367(16) 1 d . U P A 2
H76C H 1.0080 1.0291 0.7631 0.048 Uiso 0.367(16) 1 calc R U P A 2
H76D H 1.1200 1.0381 0.8151 0.048 Uiso 0.367(16) 1 calc R U P A 2
C77 C 0.8148(5) 0.7138(2) 0.5240(3) 0.0424(13) Uani 1 1 d . U . . .
H77A H 0.8618 0.7452 0.5078 0.051 Uiso 1 1 calc R U . . .
H77B H 0.7540 0.7100 0.4825 0.051 Uiso 1 1 calc R U . . .
C78 C 0.7716(5) 0.7353(2) 0.5962(4) 0.0422(13) Uani 1 1 d . U . . .
H78A H 0.8307 0.7509 0.6333 0.051 Uiso 1 1 calc R U . . .
H78B H 0.7204 0.7679 0.5825 0.051 Uiso 1 1 calc R U . . .
C79 C 0.6650(4) 0.7086(2) 0.6922(3) 0.0325(11) Uani 1 1 d . U . . .
H79A H 0.6077 0.7364 0.6720 0.039 Uiso 1 1 calc R U . . .
H79B H 0.7144 0.7295 0.7318 0.039 Uiso 1 1 calc R U . . .
C80 C 0.6184(4) 0.6554(2) 0.7274(3) 0.0377(12) Uani 1 1 d . U . . .
H80A H 0.5785 0.6682 0.7696 0.045 Uiso 1 1 calc R U . . .
H80B H 0.5682 0.6350 0.6877 0.045 Uiso 1 1 calc R U . . .
C81 C 0.6639(5) 0.5674(2) 0.7976(3) 0.0385(13) Uani 1 1 d . U . . .
H81A H 0.6186 0.5825 0.8354 0.046 Uiso 1 1 calc R U . . .
H81B H 0.7268 0.5484 0.8271 0.046 Uiso 1 1 calc R U . . .
C82 C 0.6016(4) 0.5202(2) 0.7478(3) 0.0337(12) Uani 1 1 d . U . . .
H82A H 0.5294 0.5358 0.7308 0.040 Uiso 1 1 calc R U . . .
H82B H 0.5938 0.4851 0.7805 0.040 Uiso 1 1 calc R U . . .
C83 C 0.7558(4) 0.4413(2) 0.7007(3) 0.0350(12) Uani 1 1 d . U . . .
H83A H 0.7192 0.4112 0.7289 0.042 Uiso 1 1 calc R U . . .
H83B H 0.7815 0.4211 0.6563 0.042 Uiso 1 1 calc R U . . .
C84 C 0.8513(4) 0.4630(2) 0.7536(3) 0.0353(12) Uani 1 1 d . U . . .
H84A H 0.8296 0.4746 0.8040 0.042 Uiso 1 1 calc R U . . .
H84B H 0.9045 0.4308 0.7629 0.042 Uiso 1 1 calc R U . . .
C85 C 0.9945(4) 0.5315(2) 0.7634(3) 0.0378(12) Uani 1 1 d . U . . .
H85A H 1.0422 0.4970 0.7752 0.045 Uiso 1 1 calc R U . . .
H85B H 0.9797 0.5490 0.8129 0.045 Uiso 1 1 calc R U . . .
C86 C 1.0478(4) 0.5765(2) 0.7185(3) 0.0351(12) Uani 1 1 d . U . . .
H86A H 1.1163 0.5887 0.7481 0.042 Uiso 1 1 calc R U . . .
H86B H 1.0624 0.5593 0.6688 0.042 Uiso 1 1 calc R U . . .
C87 C 1.0235(4) 0.6740(2) 0.6647(4) 0.0432(14) Uani 1 1 d . U . . .
H87A H 1.0990 0.6793 0.6864 0.052 Uiso 1 1 calc R U . . .
H87B H 0.9853 0.7110 0.6741 0.052 Uiso 1 1 calc R U . . .
C88 C 1.0171(4) 0.6643(3) 0.5785(4) 0.0465(14) Uani 1 1 d . U . . .
H88A H 1.0676 0.6323 0.5694 0.056 Uiso 1 1 calc R U . . .
H88B H 1.0414 0.7009 0.5549 0.056 Uiso 1 1 calc R U . . .
B1 B 0.7961(4) 0.9078(2) 0.4246(3) 0.0197(10) Uani 1 1 d . U . . .
B2 B 1.3291(4) 1.4004(2) 0.4044(3) 0.0193(10) Uani 1 1 d . U . . .
O1 O 1.3725(3) 1.04481(18) 0.7512(3) 0.0517(11) Uani 1 1 d . U . . .
O2A O 1.4594(6) 1.1255(4) 0.6661(5) 0.034(2) Uani 0.62(2) 1 d . U P A 1
O2B O 1.4372(9) 1.1490(6) 0.6963(9) 0.031(3) Uani 0.38(2) 1 d . U P A 2
O3 O 1.2222(3) 1.21017(14) 0.6326(2) 0.0318(8) Uani 1 1 d D U . . .
O4A O 1.1345(7) 1.1295(3) 0.7261(5) 0.0318(19) Uani 0.633(16) 1 d D U P A 1
O4B O 1.1755(12) 1.1368(5) 0.7574(9) 0.030(3) Uani 0.367(16) 1 d D U P A 2
O5 O 0.7207(3) 0.68914(13) 0.6309(2) 0.0299(7) Uani 1 1 d . U . . .
O6 O 0.6992(3) 0.61651(14) 0.7563(2) 0.0342(8) Uani 1 1 d . U . . .
O7 O 0.8974(2) 0.51258(14) 0.7198(2) 0.0287(7) Uani 1 1 d . U . . .
O8 O 0.9795(3) 0.62647(15) 0.7046(2) 0.0337(8) Uani 1 1 d . U . . .
F1 F 1.0752(3) 1.09368(17) 0.53363(18) 0.0582(10) Uani 1 1 d . U . . .
F2 F 1.1305(3) 1.04334(15) 0.4434(3) 0.0711(12) Uani 1 1 d . U . . .
F3 F 1.0809(2) 1.13326(13) 0.42439(18) 0.0438(8) Uani 1 1 d . U . . .
F4 F 0.7053(3) 1.17763(13) 0.3492(2) 0.0571(10) Uani 1 1 d . U . . .
F5 F 0.6360(3) 1.10704(16) 0.2800(2) 0.0722(12) Uani 1 1 d . U . . .
F6 F 0.5968(3) 1.11939(18) 0.3940(3) 0.0743(13) Uani 1 1 d . U . . .
F7 F 0.8921(3) 0.93000(13) 0.72258(17) 0.0443(8) Uani 1 1 d . U . . .
F8 F 0.8724(2) 0.83602(13) 0.73374(17) 0.0405(7) Uani 1 1 d . U . . .
F9 F 1.0275(3) 0.87488(14) 0.76009(17) 0.0437(8) Uani 1 1 d . U . . .
F10A F 1.1446(4) 0.7684(3) 0.4591(4) 0.0488(15) Uani 0.798(13) 1 d . U P B 1
F11A F 1.2117(4) 0.8539(2) 0.4661(5) 0.065(2) Uani 0.798(13) 1 d . U P B 1
F12A F 1.2340(5) 0.7961(4) 0.5644(3) 0.070(2) Uani 0.798(13) 1 d D U P B 1
F13A F 0.4833(7) 1.0170(2) 0.5471(5) 0.064(2) Uani 0.768(15) 1 d . U P C 1
F14A F 0.3753(5) 0.9511(3) 0.5736(6) 0.085(3) Uani 0.768(15) 1 d . U P C 1
F15A F 0.5284(7) 0.9637(4) 0.6451(3) 0.086(3) Uani 0.768(15) 1 d D U P C 1
F16A F 0.3833(6) 0.7727(3) 0.4040(7) 0.079(3) Uani 0.683(16) 1 d . U P D 1
F17A F 0.4631(11) 0.7363(4) 0.5045(4) 0.088(4) Uani 0.683(16) 1 d . U P D 1
F18A F 0.5327(6) 0.7317(3) 0.4017(7) 0.070(3) Uani 0.683(16) 1 d D U P D 1
F19A F 0.7208(9) 0.9672(4) 0.1335(4) 0.074(3) Uani 0.599(16) 1 d . U P E 1
F20A F 0.8729(6) 0.9428(5) 0.1108(5) 0.069(3) Uani 0.599(16) 1 d D U P E 1
F21A F 0.7378(11) 0.8913(6) 0.0669(7) 0.073(4) Uani 0.599(16) 1 d D U P E 1
F10B F 1.156(2) 0.7939(14) 0.4396(10) 0.065(6) Uani 0.202(13) 1 d D U P B 2
F11B F 1.2355(14) 0.8581(8) 0.5316(19) 0.061(6) Uani 0.202(13) 1 d . U P B 2
F12B F 1.1973(17) 0.7737(8) 0.5629(13) 0.041(5) Uani 0.202(13) 1 d D U P B 2
F13B F 0.430(2) 0.9373(8) 0.6251(15) 0.066(7) Uani 0.232(15) 1 d . U P C 2
F14B F 0.5569(14) 0.9964(11) 0.6179(15) 0.074(7) Uani 0.232(15) 1 d D U P C 2
F15B F 0.430(2) 1.0051(11) 0.5324(14) 0.082(7) Uani 0.232(15) 1 d D U P C 2
F16B F 0.5326(14) 0.7234(5) 0.4848(12) 0.069(6) Uani 0.317(16) 1 d . U P D 2
F17B F 0.4791(19) 0.7505(8) 0.3699(7) 0.071(5) Uani 0.317(16) 1 d D U P D 2
F18B F 0.3839(10) 0.7605(6) 0.4572(14) 0.060(5) Uani 0.317(16) 1 d D U P D 2
F19B F 0.8718(10) 0.9007(9) 0.0860(7) 0.083(5) Uani 0.401(16) 1 d D U P E 2
F20B F 0.7057(12) 0.9037(10) 0.0789(11) 0.068(5) Uani 0.401(16) 1 d D U P E 2
F21B F 0.7989(16) 0.9728(4) 0.1358(6) 0.068(5) Uani 0.401(16) 1 d D U P E 2
F22 F 0.8580(5) 0.70096(16) 0.1927(2) 0.0864(15) Uani 1 1 d . U . . .
F23 F 0.7825(4) 0.69163(15) 0.2925(3) 0.0920(16) Uani 1 1 d . U . . .
F24 F 0.9446(4) 0.70946(16) 0.3033(3) 0.0842(15) Uani 1 1 d . U . . .
F25 F 1.6319(2) 1.61177(14) 0.39290(18) 0.0444(8) Uani 1 1 d . U . . .
F26 F 1.6092(2) 1.60128(14) 0.51114(18) 0.0426(8) Uani 1 1 d . U . . .
F27 F 1.6686(2) 1.52917(13) 0.4503(2) 0.0458(8) Uani 1 1 d . U . . .
F28 F 1.1756(3) 1.60700(13) 0.27041(19) 0.0449(8) Uani 1 1 d . U . . .
F29 F 1.1357(2) 1.61164(14) 0.3858(2) 0.0478(8) Uani 1 1 d . U . . .
F30 F 1.2471(2) 1.67362(12) 0.34810(19) 0.0396(7) Uani 1 1 d . U . . .
F31 F 1.2619(4) 1.4581(2) 0.1108(2) 0.0856(15) Uani 1 1 d . U . . .
F32 F 1.4162(3) 1.43311(19) 0.0917(2) 0.0647(11) Uani 1 1 d . U . . .
F33 F 1.2825(4) 1.3822(2) 0.0451(2) 0.0821(14) Uani 1 1 d . U . . .
F34 F 1.4147(3) 1.19651(13) 0.1766(2) 0.0487(8) Uani 1 1 d . U . . .
F35 F 1.2816(3) 1.18640(13) 0.2394(2) 0.0478(8) Uani 1 1 d . U . . .
F36 F 1.4382(3) 1.19484(14) 0.3006(2) 0.0533(9) Uani 1 1 d . U . . .
F37 F 1.7020(2) 1.30324(16) 0.42685(18) 0.0498(9) Uani 1 1 d . U . . .
F38 F 1.7042(2) 1.24508(14) 0.5236(2) 0.0543(9) Uani 1 1 d . U . . .
F39 F 1.7728(2) 1.33094(17) 0.5385(2) 0.0551(10) Uani 1 1 d . U . . .
F40 F 1.5314(3) 1.3502(2) 0.74428(19) 0.0712(12) Uani 1 1 d . U . . .
F41 F 1.4126(3) 1.41477(17) 0.7072(2) 0.0610(10) Uani 1 1 d . U . . .
F42 F 1.3708(3) 1.32289(17) 0.70697(19) 0.0553(9) Uani 1 1 d . U . . .
F43 F 1.0586(4) 1.44787(17) 0.6191(2) 0.0744(13) Uani 1 1 d . U . . .
F44 F 1.0260(3) 1.51309(14) 0.5331(2) 0.0531(9) Uani 1 1 d . U . . .
F45 F 0.9074(3) 1.44996(19) 0.5473(3) 0.0843(15) Uani 1 1 d . U . . .
F46 F 0.8882(2) 1.29789(13) 0.32746(19) 0.0411(7) Uani 1 1 d . U . . .
F47 F 0.9417(2) 1.24655(12) 0.42860(19) 0.0398(7) Uani 1 1 d . U . . .
F48 F 1.0305(2) 1.24532(13) 0.3310(2) 0.0442(8) Uani 1 1 d . U . . .
S1 S 1.15028(13) 1.00093(7) 0.68797(9) 0.0466(4) Uani 1 1 d . U . . .
S2 S 1.33593(11) 1.14968(6) 0.50658(9) 0.0384(3) Uani 1 1 d . U . . .
S3 S 0.88781(11) 0.64500(6) 0.52864(8) 0.0363(3) Uani 1 1 d . U . . .
S4 S 0.65851(9) 0.49630(5) 0.66305(7) 0.0287(3) Uani 1 1 d . U . . .
Na1 Na 1.27036(14) 1.10338(8) 0.64950(12) 0.0329(5) Uani 1 1 d . U . . .
Na2 Na 0.80284(14) 0.59477(8) 0.65729(11) 0.0285(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.396(6) . ?
C1 C2 1.400(6) . ?
C1 B1 1.641(6) . ?
C2 C3 1.395(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(7) . ?
C3 C7 1.495(7) . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(6) . ?
C5 C8 1.491(7) . ?
C6 H6 0.9500 . ?
C7 F2 1.333(6) . ?
C7 F3 1.336(5) . ?
C7 F1 1.338(6) . ?
C8 F6 1.325(6) . ?
C8 F5 1.332(6) . ?
C8 F4 1.333(6) . ?
C9 C14 1.402(6) . ?
C9 C10 1.405(6) . ?
C9 B1 1.639(7) . ?
C10 C11 1.385(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(7) . ?
C11 C15 1.500(7) . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(7) . ?
C13 C16 1.494(7) . ?
C14 H14 0.9500 . ?
C15 F7 1.339(6) . ?
C15 F8 1.348(6) . ?
C15 F9 1.349(6) . ?
C16 F10B 1.292(13) . ?
C16 F12A 1.310(7) . ?
C16 F11A 1.354(7) . ?
C16 F12B 1.358(13) . ?
C16 F10A 1.364(8) . ?
C16 F11B 1.37(2) . ?
C17 C18 1.402(6) . ?
C17 C22 1.402(6) . ?
C17 B1 1.655(6) . ?
C18 C19 1.400(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(7) . ?
C19 C23 1.503(7) . ?
C20 C21 1.395(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(6) . ?
C21 C24 1.488(7) . ?
C22 H22 0.9500 . ?
C23 F15A 1.304(8) . ?
C23 F13B 1.312(17) . ?
C23 F13A 1.312(8) . ?
C23 F15B 1.325(13) . ?
C23 F14B 1.372(12) . ?
C23 F14A 1.378(8) . ?
C24 F18B 1.283(10) . ?
C24 F17A 1.305(8) . ?
C24 F18A 1.310(7) . ?
C24 F16B 1.332(13) . ?
C24 F17B 1.333(11) . ?
C24 F16A 1.340(8) . ?
C25 C30 1.403(6) . ?
C25 C26 1.410(6) . ?
C25 B1 1.649(7) . ?
C26 C27 1.389(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(7) . ?
C27 C31 1.485(7) . ?
C28 C29 1.394(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(6) . ?
C29 C32 1.495(7) . ?
C30 H30 0.9500 . ?
C31 F21B 1.276(9) . ?
C31 F20A 1.281(7) . ?
C31 F20B 1.293(12) . ?
C31 F21A 1.293(9) . ?
C31 F19B 1.397(10) . ?
C31 F19A 1.438(9) . ?
C32 F24 1.305(7) . ?
C32 F22 1.314(6) . ?
C32 F23 1.324(6) . ?
C33 C38 1.399(6) . ?
C33 C34 1.402(6) . ?
C33 B2 1.646(6) . ?
C34 C35 1.403(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(6) . ?
C35 C39 1.487(6) . ?
C36 C37 1.388(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(6) . ?
C37 C40 1.498(6) . ?
C38 H38 0.9500 . ?
C39 F25 1.335(5) . ?
C39 F27 1.340(5) . ?
C39 F26 1.346(5) . ?
C40 F30 1.335(5) . ?
C40 F28 1.344(6) . ?
C40 F29 1.344(6) . ?
C41 C42 1.403(6) . ?
C41 C46 1.409(6) . ?
C41 B2 1.648(6) . ?
C42 C43 1.397(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(7) . ?
C43 C47 1.499(7) . ?
C44 C45 1.396(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(6) . ?
C45 C48 1.497(7) . ?
C46 H46 0.9500 . ?
C47 F32 1.317(6) . ?
C47 F31 1.321(6) . ?
C47 F33 1.324(6) . ?
C48 F36 1.333(6) . ?
C48 F34 1.341(6) . ?
C48 F35 1.342(6) . ?
C49 C54 1.394(6) . ?
C49 C50 1.400(6) . ?
C49 B2 1.648(7) . ?
C50 C51 1.394(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(7) . ?
C51 C55 1.497(6) . ?
C52 C53 1.390(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(7) . ?
C53 C56 1.496(7) . ?
C54 H54 0.9500 . ?
C55 F37 1.326(6) . ?
C55 F39 1.334(6) . ?
C55 F38 1.347(6) . ?
C56 F40 1.327(6) . ?
C56 F42 1.331(6) . ?
C56 F41 1.358(7) . ?
C57 C62 1.400(6) . ?
C57 C58 1.400(6) . ?
C57 B2 1.649(6) . ?
C58 C59 1.395(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.376(7) . ?
C59 C63 1.505(7) . ?
C60 C61 1.390(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(6) . ?
C61 C64 1.500(6) . ?
C62 H62 0.9500 . ?
C63 F43 1.321(7) . ?
C63 F45 1.324(6) . ?
C63 F44 1.332(6) . ?
C64 F48 1.334(5) . ?
C64 F46 1.346(6) . ?
C64 F47 1.354(6) . ?
C65 C66 1.491(9) . ?
C65 S1 1.796(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O1 1.417(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67A O1 1.40(3) . ?
C67A C68A 1.51(3) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C68A O2A 1.395(17) . ?
C68A Na1 3.071(11) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C69A O2A 1.42(2) . ?
C69A C70A 1.50(2) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C70A S2 1.75(2) . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
C67B O1 1.45(6) . ?
C67B C68B 1.540(14) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C68B O2B 1.47(2) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C69B O2B 1.47(4) . ?
C69B C70B 1.52(4) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C70B S2 1.92(4) . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
C71 C72 1.504(8) . ?
C71 S2 1.816(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 O3 1.440(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73A O3 1.435(11) . ?
C73A C74A 1.469(18) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C74A O4A 1.436(10) . ?
C74A Na1 3.120(18) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C75A O4A 1.437(14) . ?
C75A C76A 1.52(2) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C76A S1 1.73(3) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C73B O3 1.428(14) . ?
C73B C74B 1.540(15) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B O4B 1.420(13) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C75B O4B 1.41(2) . ?
C75B C76B 1.56(4) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C76B S1 1.95(4) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C77 C78 1.517(8) . ?
C77 S3 1.805(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O5 1.403(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 O5 1.426(6) . ?
C79 C80 1.504(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 O6 1.394(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 O6 1.425(6) . ?
C81 C82 1.528(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 S4 1.810(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.507(7) . ?
C83 S4 1.813(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 O7 1.425(6) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 O7 1.426(6) . ?
C85 C86 1.497(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 O8 1.423(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 O8 1.430(6) . ?
C87 C88 1.513(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 S3 1.806(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O1 Na1 2.445(4) . ?
O2A Na1 2.430(7) . ?
O2B Na1 2.399(10) . ?
O3 Na1 2.495(4) . ?
O4A Na1 2.387(7) . ?
O4B Na1 2.481(12) . ?
O5 Na2 2.389(4) . ?
O6 Na2 2.355(4) . ?
O7 Na2 2.394(4) . ?
O8 Na2 2.395(4) . ?
F1 Na1 2.994(4) . ?
S1 Na1 2.895(2) . ?
S2 Na1 2.923(2) . ?
S3 Na2 2.849(2) . ?
S4 Na2 2.890(2) . ?

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
_geom_angle_publ_flag
C6 C1 C2 115.1(4) . . ?
C6 C1 B1 123.3(4) . . ?
C2 C1 B1 121.5(4) . . ?
C3 C2 C1 122.5(4) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 C7 118.6(4) . . ?
C4 C3 C7 120.7(4) . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 C8 120.9(4) . . ?
C6 C5 C8 118.8(4) . . ?
C5 C6 C1 123.3(4) . . ?
C5 C6 H6 118.3 . . ?
C1 C6 H6 118.3 . . ?
F2 C7 F3 106.4(4) . . ?
F2 C7 F1 106.0(5) . . ?
F3 C7 F1 104.6(4) . . ?
F2 C7 C3 113.1(4) . . ?
F3 C7 C3 113.4(4) . . ?
F1 C7 C3 112.6(4) . . ?
F6 C8 F5 106.7(5) . . ?
F6 C8 F4 106.1(4) . . ?
F5 C8 F4 105.4(4) . . ?
F6 C8 C5 112.1(4) . . ?
F5 C8 C5 112.1(4) . . ?
F4 C8 C5 113.8(4) . . ?
C14 C9 C10 115.1(4) . . ?
C14 C9 B1 123.2(4) . . ?
C10 C9 B1 121.2(4) . . ?
C11 C10 C9 122.3(4) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 121.4(5) . . ?
C10 C11 C15 118.2(4) . . ?
C12 C11 C15 120.4(4) . . ?
C13 C12 C11 117.5(5) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 C16 121.3(5) . . ?
C14 C13 C16 117.6(4) . . ?
C13 C14 C9 122.5(4) . . ?
C13 C14 H14 118.7 . . ?
C9 C14 H14 118.7 . . ?
F7 C15 F8 106.1(4) . . ?
F7 C15 F9 106.4(4) . . ?
F8 C15 F9 105.7(4) . . ?
F7 C15 C11 113.0(4) . . ?
F8 C15 C11 112.1(4) . . ?
F9 C15 C11 113.0(4) . . ?
F12A C16 F11A 107.1(5) . . ?
F10B C16 F12B 111.8(18) . . ?
F12A C16 F10A 105.2(6) . . ?
F11A C16 F10A 101.5(5) . . ?
F10B C16 F11B 119.6(16) . . ?
F12B C16 F11B 98.0(13) . . ?
F10B C16 C13 116.5(13) . . ?
F12A C16 C13 116.1(6) . . ?
F11A C16 C13 113.1(4) . . ?
F12B C16 C13 105.3(11) . . ?
F10A C16 C13 112.5(4) . . ?
F11B C16 C13 103.3(9) . . ?
C18 C17 C22 115.5(4) . . ?
C18 C17 B1 122.4(4) . . ?
C22 C17 B1 121.8(4) . . ?
C19 C18 C17 122.3(4) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 C23 119.2(4) . . ?
C18 C19 C23 119.8(4) . . ?
C19 C20 C21 117.6(4) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 H20 121.2 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 C24 120.5(4) . . ?
C20 C21 C24 118.6(4) . . ?
C21 C22 C17 122.7(4) . . ?
C21 C22 H22 118.6 . . ?
C17 C22 H22 118.6 . . ?
F15A C23 F13A 107.3(6) . . ?
F13B C23 F15B 115.2(16) . . ?
F13B C23 F14B 103.6(15) . . ?
F15B C23 F14B 99.6(15) . . ?
F15A C23 F14A 109.1(7) . . ?
F13A C23 F14A 103.6(6) . . ?
F15A C23 C19 113.1(6) . . ?
F13B C23 C19 113.2(9) . . ?
F13A C23 C19 112.3(5) . . ?
F15B C23 C19 111.9(13) . . ?
F14B C23 C19 112.0(9) . . ?
F14A C23 C19 110.9(5) . . ?
F17A C24 F18A 107.1(6) . . ?
F18B C24 F16B 104.1(11) . . ?
F18B C24 F17B 104.9(12) . . ?
F16B C24 F17B 105.4(11) . . ?
F17A C24 F16A 103.6(7) . . ?
F18A C24 F16A 105.9(7) . . ?
F18B C24 C21 116.7(7) . . ?
F17A C24 C21 114.1(5) . . ?
F18A C24 C21 114.6(4) . . ?
F16B C24 C21 111.5(7) . . ?
F17B C24 C21 113.2(7) . . ?
F16A C24 C21 110.8(5) . . ?
C30 C25 C26 114.7(4) . . ?
C30 C25 B1 122.2(4) . . ?
C26 C25 B1 123.1(4) . . ?
C27 C26 C25 122.5(4) . . ?
C27 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C26 C27 C28 121.2(4) . . ?
C26 C27 C31 120.7(5) . . ?
C28 C27 C31 118.1(4) . . ?
C29 C28 C27 117.8(4) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 C32 118.9(4) . . ?
C28 C29 C32 121.1(4) . . ?
C29 C30 C25 123.8(4) . . ?
C29 C30 H30 118.1 . . ?
C25 C30 H30 118.1 . . ?
F21B C31 F20B 111.6(12) . . ?
F20A C31 F21A 111.6(9) . . ?
F21B C31 F19B 104.4(10) . . ?
F20B C31 F19B 102.2(11) . . ?
F20A C31 F19A 100.5(7) . . ?
F21A C31 F19A 100.2(8) . . ?
F21B C31 C27 115.6(6) . . ?
F20A C31 C27 116.1(5) . . ?
F20B C31 C27 114.2(11) . . ?
F21A C31 C27 115.7(8) . . ?
F19B C31 C27 107.3(6) . . ?
F19A C31 C27 110.5(5) . . ?
F24 C32 F22 106.8(5) . . ?
F24 C32 F23 104.6(5) . . ?
F22 C32 F23 105.9(5) . . ?
F24 C32 C29 112.6(4) . . ?
F22 C32 C29 114.1(5) . . ?
F23 C32 C29 112.3(4) . . ?
C38 C33 C34 115.2(4) . . ?
C38 C33 B2 122.8(4) . . ?
C34 C33 B2 122.0(4) . . ?
C33 C34 C35 122.6(4) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 C39 119.6(4) . . ?
C34 C35 C39 120.1(4) . . ?
C37 C36 C35 118.4(4) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C38 120.3(4) . . ?
C36 C37 C40 121.2(4) . . ?
C38 C37 C40 118.5(4) . . ?
C37 C38 C33 123.1(4) . . ?
C37 C38 H38 118.5 . . ?
C33 C38 H38 118.5 . . ?
F25 C39 F27 106.2(4) . . ?
F25 C39 F26 105.5(4) . . ?
F27 C39 F26 105.2(4) . . ?
F25 C39 C35 113.0(4) . . ?
F27 C39 C35 113.5(4) . . ?
F26 C39 C35 112.7(4) . . ?
F30 C40 F28 106.4(4) . . ?
F30 C40 F29 106.8(4) . . ?
F28 C40 F29 105.7(4) . . ?
F30 C40 C37 113.5(4) . . ?
F28 C40 C37 112.3(4) . . ?
F29 C40 C37 111.7(4) . . ?
C42 C41 C46 115.4(4) . . ?
C42 C41 B2 123.4(4) . . ?
C46 C41 B2 121.1(4) . . ?
C43 C42 C41 122.4(4) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 C47 119.4(4) . . ?
C42 C43 C47 119.6(4) . . ?
C43 C44 C45 118.0(4) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 C48 120.5(4) . . ?
C46 C45 C48 118.9(4) . . ?
C45 C46 C41 122.6(4) . . ?
C45 C46 H46 118.7 . . ?
C41 C46 H46 118.7 . . ?
F32 C47 F31 105.8(5) . . ?
F32 C47 F33 106.9(4) . . ?
F31 C47 F33 105.0(5) . . ?
F32 C47 C43 113.2(4) . . ?
F31 C47 C43 112.7(4) . . ?
F33 C47 C43 112.7(4) . . ?
F36 C48 F34 106.8(4) . . ?
F36 C48 F35 106.1(4) . . ?
F34 C48 F35 105.9(4) . . ?
F36 C48 C45 112.7(4) . . ?
F34 C48 C45 113.2(4) . . ?
F35 C48 C45 111.7(4) . . ?
C54 C49 C50 116.0(4) . . ?
C54 C49 B2 121.4(4) . . ?
C50 C49 B2 122.2(4) . . ?
C51 C50 C49 122.3(4) . . ?
C51 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C52 C51 C50 120.5(4) . . ?
C52 C51 C55 119.3(4) . . ?
C50 C51 C55 120.3(4) . . ?
C51 C52 C53 118.3(5) . . ?
C51 C52 H52 120.8 . . ?
C53 C52 H52 120.8 . . ?
C54 C53 C52 120.9(4) . . ?
C54 C53 C56 118.7(4) . . ?
C52 C53 C56 120.5(5) . . ?
C53 C54 C49 122.1(4) . . ?
C53 C54 H54 119.0 . . ?
C49 C54 H54 119.0 . . ?
F37 C55 F39 106.5(4) . . ?
F37 C55 F38 106.1(4) . . ?
F39 C55 F38 105.0(4) . . ?
F37 C55 C51 114.3(4) . . ?
F39 C55 C51 112.0(4) . . ?
F38 C55 C51 112.4(4) . . ?
F40 C56 F42 107.7(5) . . ?
F40 C56 F41 105.3(5) . . ?
F42 C56 F41 105.5(4) . . ?
F40 C56 C53 113.4(4) . . ?
F42 C56 C53 112.6(4) . . ?
F41 C56 C53 111.8(5) . . ?
C62 C57 C58 115.0(4) . . ?
C62 C57 B2 122.7(4) . . ?
C58 C57 B2 122.2(4) . . ?
C59 C58 C57 122.7(4) . . ?
C59 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
C60 C59 C58 120.7(4) . . ?
C60 C59 C63 120.0(4) . . ?
C58 C59 C63 119.3(4) . . ?
C59 C60 C61 118.3(4) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 H60 120.9 . . ?
C60 C61 C62 120.5(4) . . ?
C60 C61 C64 118.4(4) . . ?
C62 C61 C64 121.1(4) . . ?
C61 C62 C57 122.8(4) . . ?
C61 C62 H62 118.6 . . ?
C57 C62 H62 118.6 . . ?
F43 C63 F45 108.8(5) . . ?
F43 C63 F44 105.1(4) . . ?
F45 C63 F44 105.2(5) . . ?
F43 C63 C59 111.5(5) . . ?
F45 C63 C59 113.1(4) . . ?
F44 C63 C59 112.7(4) . . ?
F48 C64 F46 106.9(4) . . ?
F48 C64 F47 107.0(4) . . ?
F46 C64 F47 105.3(4) . . ?
F48 C64 C61 113.3(4) . . ?
F46 C64 C61 112.4(4) . . ?
F47 C64 C61 111.5(4) . . ?
C66 C65 S1 117.7(4) . . ?
C66 C65 H65A 107.9 . . ?
S1 C65 H65A 107.9 . . ?
C66 C65 H65B 107.9 . . ?
S1 C65 H65B 107.9 . . ?
H65A C65 H65B 107.2 . . ?
O1 C66 C65 110.6(5) . . ?
O1 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
O1 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
O1 C67A C68A 112(2) . . ?
O1 C67A H67A 109.3 . . ?
C68A C67A H67A 109.3 . . ?
O1 C67A H67B 109.3 . . ?
C68A C67A H67B 109.3 . . ?
H67A C67A H67B 107.9 . . ?
O2A C68A C67A 106.6(15) . . ?
O2A C68A Na1 50.3(5) . . ?
C67A C68A Na1 83.8(13) . . ?
O2A C68A H68A 110.4 . . ?
C67A C68A H68A 110.4 . . ?
Na1 C68A H68A 77.9 . . ?
O2A C68A H68B 110.4 . . ?
C67A C68A H68B 110.4 . . ?
Na1 C68A H68B 159.8 . . ?
H68A C68A H68B 108.6 . . ?
O2A C69A C70A 110.4(15) . . ?
O2A C69A H69A 109.6 . . ?
C70A C69A H69A 109.6 . . ?
O2A C69A H69B 109.6 . . ?
C70A C69A H69B 109.6 . . ?
H69A C69A H69B 108.1 . . ?
C69A C70A S2 113.6(15) . . ?
C69A C70A H70A 108.8 . . ?
S2 C70A H70A 108.8 . . ?
C69A C70A H70B 108.8 . . ?
S2 C70A H70B 108.8 . . ?
H70A C70A H70B 107.7 . . ?
O1 C67B C68B 104(3) . . ?
O1 C67B H67C 110.9 . . ?
C68B C67B H67C 110.9 . . ?
O1 C67B H67D 110.9 . . ?
C68B C67B H67D 110.9 . . ?
H67C C67B H67D 108.9 . . ?
O2B C68B C67B 106(3) . . ?
O2B C68B H68C 110.6 . . ?
C67B C68B H68C 110.6 . . ?
O2B C68B H68D 110.6 . . ?
C67B C68B H68D 110.6 . . ?
H68C C68B H68D 108.7 . . ?
O2B C69B C70B 113(2) . . ?
O2B C69B H69C 109.1 . . ?
C70B C69B H69C 109.1 . . ?
O2B C69B H69D 109.1 . . ?
C70B C69B H69D 109.1 . . ?
H69C C69B H69D 107.8 . . ?
C69B C70B S2 116(3) . . ?
C69B C70B H70C 108.3 . . ?
S2 C70B H70C 108.3 . . ?
C69B C70B H70D 108.3 . . ?
S2 C70B H70D 108.3 . . ?
H70C C70B H70D 107.4 . . ?
C72 C71 S2 116.4(4) . . ?
C72 C71 H71A 108.2 . . ?
S2 C71 H71A 108.2 . . ?
C72 C71 H71B 108.2 . . ?
S2 C71 H71B 108.2 . . ?
H71A C71 H71B 107.3 . . ?
O3 C72 C71 110.3(4) . . ?
O3 C72 H72A 109.6 . . ?
C71 C72 H72A 109.6 . . ?
O3 C72 H72B 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
O3 C73A C74A 110.4(17) . . ?
O3 C73A H73A 109.6 . . ?
C74A C73A H73A 109.6 . . ?
O3 C73A H73B 109.6 . . ?
C74A C73A H73B 109.6 . . ?
H73A C73A H73B 108.1 . . ?
O4A C74A C73A 107(2) . . ?
O4A C74A Na1 47.1(7) . . ?
C73A C74A Na1 83.3(13) . . ?
O4A C74A H74A 110.4 . . ?
C73A C74A H74A 110.4 . . ?
Na1 C74A H74A 81.8 . . ?
O4A C74A H74B 110.4 . . ?
C73A C74A H74B 110.4 . . ?
Na1 C74A H74B 157.3 . . ?
H74A C74A H74B 108.6 . . ?
O4A C75A C76A 107.6(15) . . ?
O4A C75A H75A 110.2 . . ?
C76A C75A H75A 110.2 . . ?
O4A C75A H75B 110.2 . . ?
C76A C75A H75B 110.2 . . ?
H75A C75A H75B 108.5 . . ?
C75A C76A S1 114.2(16) . . ?
C75A C76A H76A 108.7 . . ?
S1 C76A H76A 108.7 . . ?
C75A C76A H76B 108.7 . . ?
S1 C76A H76B 108.7 . . ?
H76A C76A H76B 107.6 . . ?
O3 C73B C74B 106(2) . . ?
O3 C73B H73C 110.5 . . ?
C74B C73B H73C 110.5 . . ?
O3 C73B H73D 110.5 . . ?
C74B C73B H73D 110.5 . . ?
H73C C73B H73D 108.7 . . ?
O4B C74B C73B 115(4) . . ?
O4B C74B H74C 108.4 . . ?
C73B C74B H74C 108.4 . . ?
O4B C74B H74D 108.4 . . ?
C73B C74B H74D 108.4 . . ?
H74C C74B H74D 107.5 . . ?
O4B C75B C76B 108(2) . . ?
O4B C75B H75C 110.1 . . ?
C76B C75B H75C 110.1 . . ?
O4B C75B H75D 110.1 . . ?
C76B C75B H75D 110.1 . . ?
H75C C75B H75D 108.4 . . ?
C75B C76B S1 116(3) . . ?
C75B C76B H76C 108.3 . . ?
S1 C76B H76C 108.3 . . ?
C75B C76B H76D 108.3 . . ?
S1 C76B H76D 108.3 . . ?
H76C C76B H76D 107.4 . . ?
C78 C77 S3 118.4(4) . . ?
C78 C77 H77A 107.7 . . ?
S3 C77 H77A 107.7 . . ?
C78 C77 H77B 107.7 . . ?
S3 C77 H77B 107.7 . . ?
H77A C77 H77B 107.1 . . ?
O5 C78 C77 110.9(4) . . ?
O5 C78 H78A 109.5 . . ?
C77 C78 H78A 109.5 . . ?
O5 C78 H78B 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 108.0 . . ?
O5 C79 C80 108.6(4) . . ?
O5 C79 H79A 110.0 . . ?
C80 C79 H79A 110.0 . . ?
O5 C79 H79B 110.0 . . ?
C80 C79 H79B 110.0 . . ?
H79A C79 H79B 108.3 . . ?
O6 C80 C79 109.9(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 115.3(5) . . ?
O6 C81 H81A 108.4 . . ?
C82 C81 H81A 108.4 . . ?
O6 C81 H81B 108.4 . . ?
C82 C81 H81B 108.4 . . ?
H81A C81 H81B 107.5 . . ?
C81 C82 S4 116.2(3) . . ?
C81 C82 H82A 108.2 . . ?
S4 C82 H82A 108.2 . . ?
C81 C82 H82B 108.2 . . ?
S4 C82 H82B 108.2 . . ?
H82A C82 H82B 107.4 . . ?
C84 C83 S4 117.0(3) . . ?
C84 C83 H83A 108.0 . . ?
S4 C83 H83A 108.0 . . ?
C84 C83 H83B 108.0 . . ?
S4 C83 H83B 108.0 . . ?
H83A C83 H83B 107.3 . . ?
O7 C84 C83 110.0(4) . . ?
O7 C84 H84A 109.7 . . ?
C83 C84 H84A 109.7 . . ?
O7 C84 H84B 109.7 . . ?
C83 C84 H84B 109.7 . . ?
H84A C84 H84B 108.2 . . ?
O7 C85 C86 109.9(4) . . ?
O7 C85 H85A 109.7 . . ?
C86 C85 H85A 109.7 . . ?
O7 C85 H85B 109.7 . . ?
C86 C85 H85B 109.7 . . ?
H85A C85 H85B 108.2 . . ?
O8 C86 C85 108.7(4) . . ?
O8 C86 H86A 109.9 . . ?
C85 C86 H86A 109.9 . . ?
O8 C86 H86B 109.9 . . ?
C85 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
O8 C87 C88 113.7(4) . . ?
O8 C87 H87A 108.8 . . ?
C88 C87 H87A 108.8 . . ?
O8 C87 H87B 108.8 . . ?
C88 C87 H87B 108.8 . . ?
H87A C87 H87B 107.7 . . ?
C87 C88 S3 116.2(4) . . ?
C87 C88 H88A 108.2 . . ?
S3 C88 H88A 108.2 . . ?
C87 C88 H88B 108.2 . . ?
S3 C88 H88B 108.2 . . ?
H88A C88 H88B 107.4 . . ?
C9 B1 C1 107.2(3) . . ?
C9 B1 C25 110.5(4) . . ?
C1 B1 C25 109.5(4) . . ?
C9 B1 C17 107.8(4) . . ?
C1 B1 C17 112.4(4) . . ?
C25 B1 C17 109.4(3) . . ?
C33 B2 C49 107.5(3) . . ?
C33 B2 C41 109.5(3) . . ?
C49 B2 C41 110.7(4) . . ?
C33 B2 C57 111.2(3) . . ?
C49 B2 C57 109.7(3) . . ?
C41 B2 C57 108.2(3) . . ?
C67A O1 C66 116.4(10) . . ?
C66 O1 C67B 110.6(12) . . ?
C67A O1 Na1 113.8(10) . . ?
C66 O1 Na1 128.4(4) . . ?
C67B O1 Na1 116.8(17) . . ?
C68A O2A C69A 114.1(10) . . ?
C68A O2A Na1 103.5(8) . . ?
C69A O2A Na1 116.7(9) . . ?
C69B O2B C68B 112.9(16) . . ?
C69B O2B Na1 114.9(15) . . ?
C68B O2B Na1 112.7(10) . . ?
C73B O3 C72 111.0(15) . . ?
C73A O3 C72 110.5(11) . . ?
C73B O3 Na1 115(2) . . ?
C73A O3 Na1 110.7(14) . . ?
C72 O3 Na1 119.7(3) . . ?
C74A O4A C75A 112.4(12) . . ?
C74A O4A Na1 106.7(9) . . ?
C75A O4A Na1 115.4(6) . . ?
C75B O4B C74B 116.0(15) . . ?
C75B O4B Na1 110.9(11) . . ?
C74B O4B Na1 107.6(15) . . ?
C78 O5 C79 113.3(4) . . ?
C78 O5 Na2 122.1(3) . . ?
C79 O5 Na2 112.1(3) . . ?
C80 O6 C81 114.1(4) . . ?
C80 O6 Na2 108.6(3) . . ?
C81 O6 Na2 116.8(3) . . ?
C84 O7 C85 112.7(4) . . ?
C84 O7 Na2 126.1(3) . . ?
C85 O7 Na2 111.0(3) . . ?
C86 O8 C87 114.2(4) . . ?
C86 O8 Na2 110.1(3) . . ?
C87 O8 Na2 117.6(3) . . ?
C7 F1 Na1 134.7(3) . . ?
C76A S1 C65 103.3(11) . . ?
C65 S1 C76B 103.3(15) . . ?
C76A S1 Na1 100.0(7) . . ?
C65 S1 Na1 98.9(2) . . ?
C76B S1 Na1 92.5(12) . . ?
C70A S2 C71 100.1(11) . . ?
C71 S2 C70B 99.0(17) . . ?
C70A S2 Na1 99.1(6) . . ?
C71 S2 Na1 99.89(19) . . ?
C70B S2 Na1 88.7(9) . . ?
C77 S3 C88 104.1(3) . . ?
C77 S3 Na2 97.69(18) . . ?
C88 S3 Na2 97.4(2) . . ?
C82 S4 C83 103.5(2) . . ?
C82 S4 Na2 96.91(17) . . ?
C83 S4 Na2 97.76(17) . . ?
O4A Na1 O2A 130.9(4) . . ?
O4A Na1 O1 94.6(3) . . ?
O2B Na1 O1 67.9(3) . . ?
O2A Na1 O1 66.60(18) . . ?
O2B Na1 O4B 96.0(6) . . ?
O1 Na1 O4B 82.9(4) . . ?
O4A Na1 O3 69.17(19) . . ?
O2B Na1 O3 79.5(3) . . ?
O2A Na1 O3 92.2(2) . . ?
O1 Na1 O3 134.98(16) . . ?
O4B Na1 O3 70.1(3) . . ?
O4A Na1 S1 68.15(19) . . ?
O2B Na1 S1 137.0(3) . . ?
O2A Na1 S1 132.63(19) . . ?
O1 Na1 S1 69.20(11) . . ?
O4B Na1 S1 75.3(3) . . ?
O3 Na1 S1 132.15(11) . . ?
O4A Na1 S2 134.1(2) . . ?
O2B Na1 S2 78.5(3) . . ?
O2A Na1 S2 69.06(19) . . ?
O1 Na1 S2 129.06(12) . . ?
O4B Na1 S2 139.4(3) . . ?
O3 Na1 S2 69.26(9) . . ?
S1 Na1 S2 134.43(9) . . ?
O4A Na1 F1 78.6(3) . . ?
O2B Na1 F1 151.3(3) . . ?
O2A Na1 F1 144.3(2) . . ?
O1 Na1 F1 139.84(14) . . ?
O4B Na1 F1 95.5(4) . . ?
O3 Na1 F1 79.77(12) . . ?
S1 Na1 F1 71.62(8) . . ?
S2 Na1 F1 75.62(8) . . ?
O4A Na1 C68A 107.2(4) . . ?
O2A Na1 C68A 26.2(4) . . ?
O1 Na1 C68A 50.3(2) . . ?
O3 Na1 C68A 93.3(3) . . ?
S1 Na1 C68A 119.2(2) . . ?
S2 Na1 C68A 93.8(2) . . ?
F1 Na1 C68A 168.9(2) . . ?
O4A Na1 C74A 26.1(3) . . ?
O2A Na1 C74A 109.4(4) . . ?
O1 Na1 C74A 99.6(4) . . ?
O3 Na1 C74A 48.7(4) . . ?
S1 Na1 C74A 93.8(3) . . ?
S2 Na1 C74A 118.0(4) . . ?
F1 Na1 C74A 91.3(3) . . ?
C68A Na1 C74A 90.6(4) . . ?
O6 Na2 O5 71.64(12) . . ?
O6 Na2 O7 96.98(13) . . ?
O5 Na2 O7 163.50(15) . . ?
O6 Na2 O8 105.74(15) . . ?
O5 Na2 O8 99.50(13) . . ?
O7 Na2 O8 71.55(12) . . ?
O6 Na2 S3 143.11(11) . . ?
O5 Na2 S3 72.14(10) . . ?
O7 Na2 S3 116.68(11) . . ?
O8 Na2 S3 73.73(10) . . ?
O6 Na2 S4 73.64(10) . . ?
O5 Na2 S4 115.48(11) . . ?
O7 Na2 S4 70.74(9) . . ?
O8 Na2 S4 141.87(11) . . ?
S3 Na2 S4 129.77(8) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.6(7) . . . . ?
B1 C1 C2 C3 176.8(4) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C7 178.7(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C7 C3 C4 C5 -179.0(4) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C3 C4 C5 C8 179.9(4) . . . . ?
C4 C5 C6 C1 1.0(7) . . . . ?
C8 C5 C6 C1 -178.9(4) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
B1 C1 C6 C5 -177.4(4) . . . . ?
C2 C3 C7 F2 36.1(6) . . . . ?
C4 C3 C7 F2 -145.6(5) . . . . ?
C2 C3 C7 F3 157.4(4) . . . . ?
C4 C3 C7 F3 -24.2(7) . . . . ?
C2 C3 C7 F1 -84.1(6) . . . . ?
C4 C3 C7 F1 94.3(5) . . . . ?
C4 C5 C8 F6 -121.9(5) . . . . ?
C6 C5 C8 F6 58.0(6) . . . . ?
C4 C5 C8 F5 118.1(5) . . . . ?
C6 C5 C8 F5 -61.9(6) . . . . ?
C4 C5 C8 F4 -1.4(7) . . . . ?
C6 C5 C8 F4 178.5(4) . . . . ?
C14 C9 C10 C11 0.5(6) . . . . ?
B1 C9 C10 C11 -172.2(4) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C9 C10 C11 C15 179.1(4) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
C15 C11 C12 C13 -179.1(4) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C11 C12 C13 C16 178.4(4) . . . . ?
C12 C13 C14 C9 0.4(7) . . . . ?
C16 C13 C14 C9 -178.7(4) . . . . ?
C10 C9 C14 C13 -0.3(6) . . . . ?
B1 C9 C14 C13 172.2(4) . . . . ?
C10 C11 C15 F7 -42.9(6) . . . . ?
C12 C11 C15 F7 137.0(5) . . . . ?
C10 C11 C15 F8 77.0(5) . . . . ?
C12 C11 C15 F8 -103.1(5) . . . . ?
C10 C11 C15 F9 -163.7(4) . . . . ?
C12 C11 C15 F9 16.2(6) . . . . ?
C12 C13 C16 F10B 159.1(17) . . . . ?
C14 C13 C16 F10B -21.8(18) . . . . ?
C12 C13 C16 F12A 4.9(9) . . . . ?
C14 C13 C16 F12A -176.0(6) . . . . ?
C12 C13 C16 F11A -119.6(6) . . . . ?
C14 C13 C16 F11A 59.6(7) . . . . ?
C12 C13 C16 F12B 34.6(12) . . . . ?
C14 C13 C16 F12B -146.3(11) . . . . ?
C12 C13 C16 F10A 126.2(6) . . . . ?
C14 C13 C16 F10A -54.7(7) . . . . ?
C12 C13 C16 F11B -67.7(14) . . . . ?
C14 C13 C16 F11B 111.4(14) . . . . ?
C22 C17 C18 C19 -0.7(7) . . . . ?
B1 C17 C18 C19 -174.1(5) . . . . ?
C17 C18 C19 C20 1.4(8) . . . . ?
C17 C18 C19 C23 179.6(5) . . . . ?
C18 C19 C20 C21 -1.4(8) . . . . ?
C23 C19 C20 C21 -179.7(5) . . . . ?
C19 C20 C21 C22 0.8(7) . . . . ?
C19 C20 C21 C24 179.4(5) . . . . ?
C20 C21 C22 C17 -0.2(7) . . . . ?
C24 C21 C22 C17 -178.8(5) . . . . ?
C18 C17 C22 C21 0.2(7) . . . . ?
B1 C17 C22 C21 173.6(4) . . . . ?
C20 C19 C23 F15A 101.2(8) . . . . ?
C18 C19 C23 F15A -77.1(8) . . . . ?
C20 C19 C23 F13B 30.6(17) . . . . ?
C18 C19 C23 F13B -147.7(16) . . . . ?
C20 C19 C23 F13A -137.2(7) . . . . ?
C18 C19 C23 F13A 44.5(9) . . . . ?
C20 C19 C23 F15B -101.7(17) . . . . ?
C18 C19 C23 F15B 80.0(17) . . . . ?
C20 C19 C23 F14B 147.3(15) . . . . ?
C18 C19 C23 F14B -31.0(16) . . . . ?
C20 C19 C23 F14A -21.9(9) . . . . ?
C18 C19 C23 F14A 159.8(7) . . . . ?
C22 C21 C24 F18B -166.4(14) . . . . ?
C20 C21 C24 F18B 15.0(15) . . . . ?
C22 C21 C24 F17A 124.2(8) . . . . ?
C20 C21 C24 F17A -54.4(9) . . . . ?
C22 C21 C24 F18A 0.3(10) . . . . ?
C20 C21 C24 F18A -178.3(8) . . . . ?
C22 C21 C24 F16B 74.2(13) . . . . ?
C20 C21 C24 F16B -104.4(13) . . . . ?
C22 C21 C24 F17B -44.5(14) . . . . ?
C20 C21 C24 F17B 136.9(14) . . . . ?
C22 C21 C24 F16A -119.4(8) . . . . ?
C20 C21 C24 F16A 62.0(9) . . . . ?
C30 C25 C26 C27 0.5(6) . . . . ?
B1 C25 C26 C27 -179.4(4) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C25 C26 C27 C31 -179.4(4) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C31 C27 C28 C29 179.2(4) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C27 C28 C29 C32 -178.9(4) . . . . ?
C28 C29 C30 C25 0.1(7) . . . . ?
C32 C29 C30 C25 179.0(4) . . . . ?
C26 C25 C30 C29 -0.3(6) . . . . ?
B1 C25 C30 C29 179.5(4) . . . . ?
C26 C27 C31 F21B 16.7(12) . . . . ?
C28 C27 C31 F21B -162.4(11) . . . . ?
C26 C27 C31 F20A 84.1(9) . . . . ?
C28 C27 C31 F20A -95.0(9) . . . . ?
C26 C27 C31 F20B -114.9(12) . . . . ?
C28 C27 C31 F20B 66.1(13) . . . . ?
C26 C27 C31 F21A -142.3(9) . . . . ?
C28 C27 C31 F21A 38.7(10) . . . . ?
C26 C27 C31 F19B 132.6(10) . . . . ?
C28 C27 C31 F19B -46.5(11) . . . . ?
C26 C27 C31 F19A -29.4(8) . . . . ?
C28 C27 C31 F19A 151.6(7) . . . . ?
C30 C29 C32 F24 -59.2(6) . . . . ?
C28 C29 C32 F24 119.7(6) . . . . ?
C30 C29 C32 F22 178.9(5) . . . . ?
C28 C29 C32 F22 -2.2(7) . . . . ?
C30 C29 C32 F23 58.5(6) . . . . ?
C28 C29 C32 F23 -122.6(6) . . . . ?
C38 C33 C34 C35 -0.7(6) . . . . ?
B2 C33 C34 C35 176.9(4) . . . . ?
C33 C34 C35 C36 0.9(7) . . . . ?
C33 C34 C35 C39 179.7(4) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C39 C35 C36 C37 -178.7(4) . . . . ?
C35 C36 C37 C38 -1.2(6) . . . . ?
C35 C36 C37 C40 178.4(4) . . . . ?
C36 C37 C38 C33 1.4(7) . . . . ?
C40 C37 C38 C33 -178.2(4) . . . . ?
C34 C33 C38 C37 -0.4(6) . . . . ?
B2 C33 C38 C37 -178.1(4) . . . . ?
C36 C35 C39 F25 -45.2(6) . . . . ?
C34 C35 C39 F25 136.0(4) . . . . ?
C36 C35 C39 F27 -166.3(4) . . . . ?
C34 C35 C39 F27 14.9(6) . . . . ?
C36 C35 C39 F26 74.3(5) . . . . ?
C34 C35 C39 F26 -104.5(5) . . . . ?
C36 C37 C40 F30 -4.8(7) . . . . ?
C38 C37 C40 F30 174.8(4) . . . . ?
C36 C37 C40 F28 115.9(5) . . . . ?
C38 C37 C40 F28 -64.5(5) . . . . ?
C36 C37 C40 F29 -125.6(5) . . . . ?
C38 C37 C40 F29 54.1(6) . . . . ?
C46 C41 C42 C43 2.3(6) . . . . ?
B2 C41 C42 C43 -174.1(4) . . . . ?
C41 C42 C43 C44 -2.0(6) . . . . ?
C41 C42 C43 C47 179.8(4) . . . . ?
C42 C43 C44 C45 0.4(6) . . . . ?
C47 C43 C44 C45 178.7(4) . . . . ?
C43 C44 C45 C46 0.6(6) . . . . ?
C43 C44 C45 C48 179.8(4) . . . . ?
C44 C45 C46 C41 -0.1(6) . . . . ?
C48 C45 C46 C41 -179.3(4) . . . . ?
C42 C41 C46 C45 -1.3(6) . . . . ?
B2 C41 C46 C45 175.2(4) . . . . ?
C44 C43 C47 F32 -92.5(6) . . . . ?
C42 C43 C47 F32 85.8(6) . . . . ?
C44 C43 C47 F31 147.5(5) . . . . ?
C42 C43 C47 F31 -34.2(6) . . . . ?
C44 C43 C47 F33 29.0(6) . . . . ?
C42 C43 C47 F33 -152.7(5) . . . . ?
C44 C45 C48 F36 145.3(4) . . . . ?
C46 C45 C48 F36 -35.5(6) . . . . ?
C44 C45 C48 F34 24.0(6) . . . . ?
C46 C45 C48 F34 -156.8(4) . . . . ?
C44 C45 C48 F35 -95.4(5) . . . . ?
C46 C45 C48 F35 83.9(5) . . . . ?
C54 C49 C50 C51 -0.7(6) . . . . ?
B2 C49 C50 C51 172.6(4) . . . . ?
C49 C50 C51 C52 0.3(7) . . . . ?
C49 C50 C51 C55 -178.6(4) . . . . ?
C50 C51 C52 C53 -0.1(7) . . . . ?
C55 C51 C52 C53 178.9(4) . . . . ?
C51 C52 C53 C54 0.3(7) . . . . ?
C51 C52 C53 C56 179.8(4) . . . . ?
C52 C53 C54 C49 -0.6(7) . . . . ?
C56 C53 C54 C49 179.9(4) . . . . ?
C50 C49 C54 C53 0.8(6) . . . . ?
B2 C49 C54 C53 -172.5(4) . . . . ?
C52 C51 C55 F37 -176.2(4) . . . . ?
C50 C51 C55 F37 2.8(6) . . . . ?
C52 C51 C55 F39 -55.1(6) . . . . ?
C50 C51 C55 F39 123.9(5) . . . . ?
C52 C51 C55 F38 62.8(6) . . . . ?
C50 C51 C55 F38 -118.3(5) . . . . ?
C54 C53 C56 F40 -168.6(5) . . . . ?
C52 C53 C56 F40 11.9(7) . . . . ?
C54 C53 C56 F42 68.8(6) . . . . ?
C52 C53 C56 F42 -110.7(5) . . . . ?
C54 C53 C56 F41 -49.8(6) . . . . ?
C52 C53 C56 F41 130.7(5) . . . . ?
C62 C57 C58 C59 0.1(7) . . . . ?
B2 C57 C58 C59 -177.2(4) . . . . ?
C57 C58 C59 C60 -0.1(8) . . . . ?
C57 C58 C59 C63 179.5(5) . . . . ?
C58 C59 C60 C61 0.1(8) . . . . ?
C63 C59 C60 C61 -179.5(5) . . . . ?
C59 C60 C61 C62 -0.1(7) . . . . ?
C59 C60 C61 C64 178.8(4) . . . . ?
C60 C61 C62 C57 0.1(7) . . . . ?
C64 C61 C62 C57 -178.8(4) . . . . ?
C58 C57 C62 C61 -0.1(6) . . . . ?
B2 C57 C62 C61 177.2(4) . . . . ?
C60 C59 C63 F43 108.7(6) . . . . ?
C58 C59 C63 F43 -70.9(6) . . . . ?
C60 C59 C63 F45 -14.3(8) . . . . ?
C58 C59 C63 F45 166.1(5) . . . . ?
C60 C59 C63 F44 -133.4(5) . . . . ?
C58 C59 C63 F44 47.0(7) . . . . ?
C60 C61 C64 F48 -173.9(4) . . . . ?
C62 C61 C64 F48 5.0(7) . . . . ?
C60 C61 C64 F46 64.8(6) . . . . ?
C62 C61 C64 F46 -116.3(5) . . . . ?
C60 C61 C64 F47 -53.1(6) . . . . ?
C62 C61 C64 F47 125.8(4) . . . . ?
S1 C65 C66 O1 -45.7(8) . . . . ?
O1 C67A C68A O2A -50(2) . . . . ?
O1 C67A C68A Na1 -5.1(16) . . . . ?
O2A C69A C70A S2 59(2) . . . . ?
O1 C67B C68B O2B 61(4) . . . . ?
O2B C69B C70B S2 67(4) . . . . ?
S2 C71 C72 O3 50.8(6) . . . . ?
O3 C73A C74A O4A -63(3) . . . . ?
O3 C73A C74A Na1 -21(3) . . . . ?
O4A C75A C76A S1 54(2) . . . . ?
O3 C73B C74B O4B -59(6) . . . . ?
O4B C75B C76B S1 -63(3) . . . . ?
S3 C77 C78 O5 -46.4(6) . . . . ?
O5 C79 C80 O6 60.1(6) . . . . ?
O6 C81 C82 S4 47.0(6) . . . . ?
S4 C83 C84 O7 -49.3(5) . . . . ?
O7 C85 C86 O8 61.3(5) . . . . ?
O8 C87 C88 S3 51.6(6) . . . . ?
C14 C9 B1 C1 -92.4(5) . . . . ?
C10 C9 B1 C1 79.6(5) . . . . ?
C14 C9 B1 C25 26.9(5) . . . . ?
C10 C9 B1 C25 -161.1(4) . . . . ?
C14 C9 B1 C17 146.4(4) . . . . ?
C10 C9 B1 C17 -41.6(5) . . . . ?
C6 C1 B1 C9 -157.4(4) . . . . ?
C2 C1 B1 C9 26.7(6) . . . . ?
C6 C1 B1 C25 82.7(5) . . . . ?
C2 C1 B1 C25 -93.2(5) . . . . ?
C6 C1 B1 C17 -39.1(6) . . . . ?
C2 C1 B1 C17 144.9(4) . . . . ?
C30 C25 B1 C9 39.9(5) . . . . ?
C26 C25 B1 C9 -140.3(4) . . . . ?
C30 C25 B1 C1 157.7(4) . . . . ?
C26 C25 B1 C1 -22.4(6) . . . . ?
C30 C25 B1 C17 -78.6(5) . . . . ?
C26 C25 B1 C17 101.2(5) . . . . ?
C18 C17 B1 C9 89.2(5) . . . . ?
C22 C17 B1 C9 -83.7(5) . . . . ?
C18 C17 B1 C1 -28.7(6) . . . . ?
C22 C17 B1 C1 158.3(4) . . . . ?
C18 C17 B1 C25 -150.5(4) . . . . ?
C22 C17 B1 C25 36.5(6) . . . . ?
C38 C33 B2 C49 -152.9(4) . . . . ?
C34 C33 B2 C49 29.6(5) . . . . ?
C38 C33 B2 C41 86.7(5) . . . . ?
C34 C33 B2 C41 -90.7(5) . . . . ?
C38 C33 B2 C57 -32.8(6) . . . . ?
C34 C33 B2 C57 149.7(4) . . . . ?
C54 C49 B2 C33 81.4(5) . . . . ?
C50 C49 B2 C33 -91.5(5) . . . . ?
C54 C49 B2 C41 -159.0(4) . . . . ?
C50 C49 B2 C41 28.1(5) . . . . ?
C54 C49 B2 C57 -39.6(5) . . . . ?
C50 C49 B2 C57 147.5(4) . . . . ?
C42 C41 B2 C33 -24.4(6) . . . . ?
C46 C41 B2 C33 159.4(4) . . . . ?
C42 C41 B2 C49 -142.7(4) . . . . ?
C46 C41 B2 C49 41.1(5) . . . . ?
C42 C41 B2 C57 97.0(4) . . . . ?
C46 C41 B2 C57 -79.2(5) . . . . ?
C62 C57 B2 C33 145.5(4) . . . . ?
C58 C57 B2 C33 -37.3(6) . . . . ?
C62 C57 B2 C49 -95.7(5) . . . . ?
C58 C57 B2 C49 81.4(5) . . . . ?
C62 C57 B2 C41 25.2(6) . . . . ?
C58 C57 B2 C41 -157.7(4) . . . . ?
C68A C67A O1 C66 -160.6(13) . . . . ?
C68A C67A O1 C67B -102(18) . . . . ?
C68A C67A O1 Na1 7(2) . . . . ?
C65 C66 O1 C67A -159.6(15) . . . . ?
C65 C66 O1 C67B -169(2) . . . . ?
C65 C66 O1 Na1 35.0(8) . . . . ?
C68B C67B O1 C67A 36(14) . . . . ?
C68B C67B O1 C66 161(2) . . . . ?
C68B C67B O1 Na1 -40(4) . . . . ?
C67A C68A O2A C69A -165.4(15) . . . . ?
Na1 C68A O2A C69A 127.9(13) . . . . ?
C67A C68A O2A Na1 66.8(18) . . . . ?
C70A C69A O2A C68A 175.1(18) . . . . ?
C70A C69A O2A Na1 -64.1(16) . . . . ?
C70B C69B O2B C68B 83(3) . . . . ?
C70B C69B O2B Na1 -48(3) . . . . ?
C67B C68B O2B C69B 173(3) . . . . ?
C67B C68B O2B Na1 -55(3) . . . . ?
C74B C73B O3 C73A 87(20) . . . . ?
C74B C73B O3 C72 175(3) . . . . ?
C74B C73B O3 Na1 35(6) . . . . ?
C74A C73A O3 C73B -101(20) . . . . ?
C74A C73A O3 C72 164(2) . . . . ?
C74A C73A O3 Na1 29(4) . . . . ?
C71 C72 O3 C73B 164(4) . . . . ?
C71 C72 O3 C73A 172(2) . . . . ?
C71 C72 O3 Na1 -57.8(5) . . . . ?
C73A C74A O4A C75A -169.1(16) . . . . ?
Na1 C74A O4A C75A 127.5(11) . . . . ?
C73A C74A O4A Na1 63.5(15) . . . . ?
C76A C75A O4A C74A 167.6(14) . . . . ?
C76A C75A O4A Na1 -69.6(16) . . . . ?
C76B C75B O4B C74B -169(2) . . . . ?
C76B C75B O4B Na1 68(2) . . . . ?
C73B C74B O4B C75B -75(3) . . . . ?
C73B C74B O4B Na1 50(3) . . . . ?
C77 C78 O5 C79 -171.2(5) . . . . ?
C77 C78 O5 Na2 49.9(6) . . . . ?
C80 C79 O5 C78 -177.3(4) . . . . ?
C80 C79 O5 Na2 -34.2(5) . . . . ?
C79 C80 O6 C81 174.2(4) . . . . ?
C79 C80 O6 Na2 -53.6(5) . . . . ?
C82 C81 O6 C80 72.8(5) . . . . ?
C82 C81 O6 Na2 -55.4(5) . . . . ?
C83 C84 O7 C85 -174.0(4) . . . . ?
C83 C84 O7 Na2 44.3(5) . . . . ?
C86 C85 O7 C84 170.5(4) . . . . ?
C86 C85 O7 Na2 -42.0(4) . . . . ?
C85 C86 O8 C87 177.5(4) . . . . ?
C85 C86 O8 Na2 -47.7(5) . . . . ?
C88 C87 O8 C86 79.2(6) . . . . ?
C88 C87 O8 Na2 -52.1(5) . . . . ?
F2 C7 F1 Na1 35.7(6) . . . . ?
F3 C7 F1 Na1 -76.6(5) . . . . ?
C3 C7 F1 Na1 159.9(3) . . . . ?
C75A C76A S1 C65 83(2) . . . . ?
C75A C76A S1 C76B -8(17) . . . . ?
C75A C76A S1 Na1 -19(2) . . . . ?
C66 C65 S1 C76A -68.6(9) . . . . ?
C66 C65 S1 C76B -60.9(13) . . . . ?
C66 C65 S1 Na1 33.9(6) . . . . ?
C69A C70A S2 C71 76(2) . . . . ?
C69A C70A S2 C70B -9(12) . . . . ?
C69A C70A S2 Na1 -26(2) . . . . ?
C72 C71 S2 C70A -123.6(7) . . . . ?
C72 C71 S2 C70B -112.6(10) . . . . ?
C72 C71 S2 Na1 -22.4(5) . . . . ?
C78 C77 S3 C88 -77.2(5) . . . . ?
C78 C77 S3 Na2 22.5(5) . . . . ?
C87 C88 S3 C77 74.9(5) . . . . ?
C87 C88 S3 Na2 -25.0(5) . . . . ?
C81 C82 S4 C83 82.8(4) . . . . ?
C81 C82 S4 Na2 -16.9(4) . . . . ?
C84 C83 S4 C82 -67.6(4) . . . . ?
C84 C83 S4 Na2 31.5(4) . . . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410984'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   16.9189(12)
_cell_length_b                   13.6483(10)
_cell_length_c                   44.153(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.6620(10)
_cell_angle_gamma                90
_cell_volume                     10104.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    63368
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             4832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.318
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'

_exptl_special_details           
;
Rigaku CrystalClear-SM Expert 3.1 b27
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_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_reflns_number            79011
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.941
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17773
_reflns_number_gt                10433
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
 Owing to rotational disorder of some CF₃ groups within the [BArF]⁻ anion,
 certain C-F bond lengths needed to be restrained using the DFIX command in 
 order to retain sensible bond lengths. Additionally, owing to positional 
 disorder within the macrocyclic ligand, certain C-S and C-O bond lengths also
 had to be restrained using DFIX.

 Isotropic thermal parameter restraints were applied to some fluorine atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1424P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17773
_refine_ls_number_parameters     1604
_refine_ls_number_restraints     2091
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2286
_refine_ls_wR_factor_gt          0.1940
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.103

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410985'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 B F24 O4 Rb S2'
_chemical_formula_sum            'C44 H36 B F24 O4 Rb S2'
_chemical_formula_weight         1245.13

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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.923(3)
_cell_length_b                   16.765(3)
_cell_length_c                   22.402(5)
_cell_angle_alpha                97.029(4)
_cell_angle_beta                 105.185(5)
_cell_angle_gamma                90.376(3)
_cell_volume                     5004.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8625
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.204
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_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_reflns_number            58188
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.930
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17632
_reflns_number_gt                12572
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
 Owing to rotational disorder of some CF₃ groups within the [BArF]⁻ anion,
 certain C-F bond lengths needed to be restrained using the DFIX command in 
 order to retain sensible bond lengths. Additionally, owing to positional 
 disorder within the macrocyclic ligand, certain C-C and C-O bond lengths also
 had to be restrained using DFIX.

 An isotropic thermal parameter restraint was applied to some fluorine atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17632
_refine_ls_number_parameters     1576
_refine_ls_number_restraints     2016
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.8008(2) 0.3623(2) 0.25077(17) 0.0245(8) Uani 1 1 d . U . . .
C2 C 0.8383(3) 0.4403(2) 0.27703(18) 0.0300(9) Uani 1 1 d . U . . .
H2 H 0.8076 0.4698 0.3055 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9189(3) 0.4761(2) 0.26288(19) 0.0339(9) Uani 1 1 d . U . . .
C4 C 0.9662(3) 0.4346(2) 0.22191(19) 0.0360(9) Uani 1 1 d . U . . .
H4 H 1.0207 0.4591 0.2118 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9325(3) 0.3570(2) 0.19608(18) 0.0290(8) Uani 1 1 d . U . . .
C6 C 0.8509(2) 0.3217(2) 0.21038(17) 0.0268(8) Uani 1 1 d . U . . .
H6 H 0.8289 0.2684 0.1919 0.032 Uiso 1 1 calc R U . . .
C7 C 0.9526(3) 0.5611(3) 0.2896(2) 0.0527(12) Uani 1 1 d D U . . .
C8 C 0.9840(3) 0.3102(3) 0.1525(2) 0.0368(10) Uani 1 1 d . U . . .
C9 C 0.6993(3) 0.3483(2) 0.33729(17) 0.0258(8) Uani 1 1 d . U . . .
C10 C 0.6114(3) 0.3648(2) 0.35583(17) 0.0261(8) Uani 1 1 d . U . . .
H10 H 0.5504 0.3649 0.3245 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6102(3) 0.3810(2) 0.41773(17) 0.0280(8) Uani 1 1 d . U . . .
C12 C 0.6965(3) 0.3828(2) 0.46529(18) 0.0291(8) Uani 1 1 d . U . . .
H12 H 0.6957 0.3943 0.5077 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7850(3) 0.3672(2) 0.44894(17) 0.0289(8) Uani 1 1 d . U . . .
C14 C 0.7866(3) 0.3503(2) 0.38671(17) 0.0269(8) Uani 1 1 d . U . . .
H14 H 0.8483 0.3399 0.3773 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5121(3) 0.3989(3) 0.43196(18) 0.0356(9) Uani 1 1 d . U . . .
C16 C 0.8811(3) 0.3699(2) 0.49889(19) 0.0348(9) Uani 1 1 d . U . . .
C17 C 0.6918(2) 0.2275(2) 0.24456(17) 0.0243(8) Uani 1 1 d . U . . .
C18 C 0.7299(2) 0.1743(2) 0.28787(17) 0.0264(8) Uani 1 1 d . U . . .
H18 H 0.7566 0.1953 0.3304 0.032 Uiso 1 1 calc R U . . .
C19 C 0.7297(3) 0.0912(2) 0.27046(17) 0.0288(8) Uani 1 1 d . U . . .
C20 C 0.6893(3) 0.0578(2) 0.20877(18) 0.0296(8) Uani 1 1 d . U . . .
H20 H 0.6874 0.0013 0.1971 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6518(2) 0.1093(2) 0.16473(17) 0.0256(8) Uani 1 1 d . U . . .
C22 C 0.6532(2) 0.1920(2) 0.18261(17) 0.0257(8) Uani 1 1 d . U . . .
H22 H 0.6270 0.2258 0.1516 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7740(3) 0.0362(2) 0.31749(19) 0.0387(10) Uani 1 1 d D U . . .
C24 C 0.6082(3) 0.0760(2) 0.09810(19) 0.0367(10) Uani 1 1 d . U . . .
C25 C 0.6005(3) 0.3676(2) 0.22278(16) 0.0247(8) Uani 1 1 d . U . . .
C26 C 0.5050(3) 0.3303(2) 0.20891(16) 0.0279(8) Uani 1 1 d . U . . .
H26 H 0.4995 0.2764 0.2170 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4186(3) 0.3689(2) 0.18383(17) 0.0302(9) Uani 1 1 d . U . . .
C28 C 0.4229(3) 0.4476(2) 0.16991(17) 0.0318(9) Uani 1 1 d . U . . .
H28 H 0.3640 0.4743 0.1527 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5163(3) 0.4856(2) 0.18209(17) 0.0305(8) Uani 1 1 d . U . . .
C30 C 0.6020(3) 0.4466(2) 0.20739(16) 0.0278(8) Uani 1 1 d . U . . .
H30 H 0.6646 0.4743 0.2147 0.033 Uiso 1 1 calc R U . . .
C31 C 0.3198(3) 0.3270(3) 0.1761(2) 0.0386(10) Uani 1 1 d . U . . .
C32 C 0.5204(3) 0.5716(3) 0.1705(2) 0.0401(10) Uani 1 1 d D U . . .
C33 C 0.1887(2) -0.2714(2) 0.25064(17) 0.0239(8) Uani 1 1 d . U . . .
C34 C 0.2379(3) -0.3250(2) 0.29049(18) 0.0292(8) Uani 1 1 d . U . . .
H34 H 0.2669 -0.3055 0.3331 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2458(3) -0.4058(2) 0.26991(18) 0.0309(9) Uani 1 1 d . U . . .
C36 C 0.2040(2) -0.4372(2) 0.20854(17) 0.0276(8) Uani 1 1 d . U . . .
H36 H 0.2090 -0.4925 0.1947 0.033 Uiso 1 1 calc R U . . .
C37 C 0.1544(2) -0.3860(2) 0.16750(17) 0.0264(8) Uani 1 1 d . U . . .
C38 C 0.1476(2) -0.3045(2) 0.18868(17) 0.0267(8) Uani 1 1 d . U . . .
H38 H 0.1136 -0.2705 0.1598 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3029(3) -0.4592(3) 0.3143(2) 0.0414(10) Uani 1 1 d . U . . .
C40 C 0.1081(3) -0.4168(2) 0.10048(19) 0.0360(9) Uani 1 1 d . U . . .
C41 C 0.0794(3) -0.1390(2) 0.23356(16) 0.0254(8) Uani 1 1 d . U . . .
C42 C -0.0107(2) -0.1839(2) 0.22145(17) 0.0275(8) Uani 1 1 d . U . . .
H42 H -0.0092 -0.2361 0.2339 0.033 Uiso 1 1 calc R U . . .
C43 C -0.1022(3) -0.1549(2) 0.19196(17) 0.0300(9) Uani 1 1 d . U . . .
C44 C -0.1080(3) -0.0795(2) 0.17283(17) 0.0342(9) Uani 1 1 d . U . . .
H44 H -0.1703 -0.0595 0.1529 0.041 Uiso 1 1 calc R U . . .
C45 C -0.0196(3) -0.0335(2) 0.18367(17) 0.0317(9) Uani 1 1 d . U . . .
C46 C 0.0713(3) -0.0634(2) 0.21304(17) 0.0301(8) Uani 1 1 d . U . . .
H46 H 0.1302 -0.0309 0.2194 0.036 Uiso 1 1 calc R U . . .
C47 C -0.1946(3) -0.2066(3) 0.1830(2) 0.0415(10) Uani 1 1 d . U . . .
C48 C -0.0251(3) 0.0494(3) 0.1655(2) 0.0454(10) Uani 1 1 d D U . . .
C49 C 0.2808(2) -0.1263(2) 0.26457(16) 0.0255(8) Uani 1 1 d . U . . .
C50 C 0.3075(3) -0.0458(2) 0.29098(17) 0.0268(8) Uani 1 1 d . U . . .
H50 H 0.2720 -0.0202 0.3184 0.032 Uiso 1 1 calc R U . . .
C51 C 0.3839(3) -0.0023(2) 0.27838(17) 0.0287(8) Uani 1 1 d . U . . .
C52 C 0.4399(3) -0.0382(2) 0.23991(17) 0.0289(8) Uani 1 1 d . U . . .
H52 H 0.4924 -0.0088 0.2315 0.035 Uiso 1 1 calc R U . . .
C53 C 0.4171(2) -0.1174(2) 0.21438(17) 0.0265(8) Uani 1 1 d . U . . .
C54 C 0.3392(2) -0.1607(2) 0.22618(17) 0.0267(8) Uani 1 1 d . U . . .
H54 H 0.3253 -0.2150 0.2077 0.032 Uiso 1 1 calc R U . . .
C55 C 0.4045(3) 0.0853(2) 0.3037(2) 0.0378(10) Uani 1 1 d . U . . .
C56 C 0.4809(3) -0.1593(3) 0.17657(19) 0.0354(9) Uani 1 1 d . U . . .
C57 C 0.1846(2) -0.1634(2) 0.34872(17) 0.0245(8) Uani 1 1 d . U . . .
C58 C 0.2716(3) -0.1662(2) 0.39694(17) 0.0279(8) Uani 1 1 d . U . . .
H58 H 0.3338 -0.1680 0.3869 0.034 Uiso 1 1 calc R U . . .
C59 C 0.2710(3) -0.1666(2) 0.45916(17) 0.0272(8) Uani 1 1 d . U . . .
C60 C 0.1818(3) -0.1614(2) 0.47650(17) 0.0286(8) Uani 1 1 d . U . . .
H60 H 0.1808 -0.1615 0.5187 0.034 Uiso 1 1 calc R U . . .
C61 C 0.0948(3) -0.1562(2) 0.43041(18) 0.0282(8) Uani 1 1 d . U . . .
C62 C 0.0956(3) -0.1570(2) 0.36806(17) 0.0273(8) Uani 1 1 d . U . . .
H62 H 0.0344 -0.1531 0.3376 0.033 Uiso 1 1 calc R U . . .
C63 C 0.3660(3) -0.1760(2) 0.50733(18) 0.0333(9) Uani 1 1 d . U . . .
C64 C -0.0038(3) -0.1478(3) 0.44601(19) 0.0363(9) Uani 1 1 d . U . . .
C65 C 0.1779(3) 0.3810(3) 0.5274(2) 0.0435(10) Uani 1 1 d . U . . .
H65A H 0.1214 0.4144 0.5323 0.052 Uiso 1 1 calc R U . . .
H65B H 0.1521 0.3248 0.5132 0.052 Uiso 1 1 calc R U . . .
C66 C 0.2545(3) 0.3850(3) 0.5890(2) 0.0487(12) Uani 1 1 d . U . . .
H66A H 0.2827 0.4406 0.6024 0.058 Uiso 1 1 calc R U . . .
H66B H 0.2233 0.3693 0.6210 0.058 Uiso 1 1 calc R U . . .
C67 C 0.3992(3) 0.3234(3) 0.64118(19) 0.0461(11) Uani 1 1 d . U . . .
H67A H 0.3662 0.2928 0.6659 0.055 Uiso 1 1 calc R U . . .
H67B H 0.4208 0.3771 0.6649 0.055 Uiso 1 1 calc R U . . .
C68 C 0.4884(3) 0.2793(3) 0.62960(19) 0.0430(11) Uani 1 1 d . U . . .
H68A H 0.5256 0.3142 0.6101 0.052 Uiso 1 1 calc R U . . .
H68B H 0.5330 0.2698 0.6702 0.052 Uiso 1 1 calc R U . . .
C69 C 0.4250(3) 0.1423(3) 0.6180(2) 0.0460(11) Uani 1 1 d . U . . .
H69A H 0.3555 0.1534 0.6187 0.055 Uiso 1 1 calc R U . . .
H69B H 0.4652 0.1411 0.6614 0.055 Uiso 1 1 calc R U . . .
C70 C 0.4281(3) 0.0621(3) 0.5794(2) 0.0464(11) Uani 1 1 d . U . . .
H70A H 0.4015 0.0196 0.5984 0.056 Uiso 1 1 calc R U . . .
H70B H 0.4984 0.0508 0.5813 0.056 Uiso 1 1 calc R U . . .
C71 C 0.2312(3) 0.0564(3) 0.50490(19) 0.0408(10) Uani 1 1 d . U . . .
H71A H 0.2178 0.0093 0.5245 0.049 Uiso 1 1 calc R U . . .
H71B H 0.2211 0.1058 0.5313 0.049 Uiso 1 1 calc R U . . .
C72 C 0.1613(3) 0.0531(2) 0.4402(2) 0.0391(10) Uani 1 1 d . U . . .
H72A H 0.1743 0.0053 0.4133 0.047 Uiso 1 1 calc R U . . .
H72B H 0.0915 0.0485 0.4425 0.047 Uiso 1 1 calc R U . . .
C73A C 0.1052(13) 0.1354(15) 0.3566(10) 0.041(4) Uani 0.558(10) 1 d . U P A 1
H73A H 0.0404 0.1477 0.3653 0.050 Uiso 0.558(10) 1 calc R U P A 1
H73B H 0.0957 0.0842 0.3281 0.050 Uiso 0.558(10) 1 calc R U P A 1
C74A C 0.1333(12) 0.2000(8) 0.3241(8) 0.050(3) Uani 0.558(10) 1 d D U P A 1
H74A H 0.1875 0.1812 0.3054 0.060 Uiso 0.558(10) 1 calc R U P A 1
H74B H 0.0753 0.2095 0.2896 0.060 Uiso 0.558(10) 1 calc R U P A 1
C75A C 0.0834(6) 0.3132(6) 0.3793(4) 0.040(2) Uani 0.558(10) 1 d . U P A 1
H75A H 0.0648 0.2867 0.4121 0.048 Uiso 0.558(10) 1 calc R U P A 1
H75B H 0.0250 0.3096 0.3426 0.048 Uiso 0.558(10) 1 calc R U P A 1
C76A C 0.1138(14) 0.4006(10) 0.4033(9) 0.038(3) Uani 0.558(10) 1 d . U P A 1
H76A H 0.0586 0.4266 0.4176 0.045 Uiso 0.558(10) 1 calc R U P A 1
H76B H 0.1233 0.4278 0.3684 0.045 Uiso 0.558(10) 1 calc R U P A 1
C73B C 0.0900(15) 0.1287(18) 0.3643(12) 0.036(4) Uani 0.442(10) 1 d D U P A 2
H73C H 0.0299 0.1368 0.3797 0.043 Uiso 0.442(10) 1 calc R U P A 2
H73D H 0.0794 0.0795 0.3337 0.043 Uiso 0.442(10) 1 calc R U P A 2
C74B C 0.1149(19) 0.2020(12) 0.3359(10) 0.068(4) Uani 0.442(10) 1 d D U P A 2
H74C H 0.1761 0.1931 0.3218 0.082 Uiso 0.442(10) 1 calc R U P A 2
H74D H 0.0598 0.2101 0.2992 0.082 Uiso 0.442(10) 1 calc R U P A 2
C75B C 0.1370(10) 0.3421(6) 0.3529(5) 0.052(3) Uani 0.442(10) 1 d D U P A 2
H75C H 0.0802 0.3445 0.3159 0.062 Uiso 0.442(10) 1 calc R U P A 2
H75D H 0.1994 0.3434 0.3396 0.062 Uiso 0.442(10) 1 calc R U P A 2
C76B C 0.1372(18) 0.4141(12) 0.4024(11) 0.042(4) Uani 0.442(10) 1 d D U P A 2
H76C H 0.0728 0.4133 0.4133 0.051 Uiso 0.442(10) 1 calc R U P A 2
H76D H 0.1421 0.4643 0.3840 0.051 Uiso 0.442(10) 1 calc R U P A 2
C77 C 0.5470(3) 0.7273(2) 0.0130(2) 0.0417(10) Uani 1 1 d . U . . .
H77A H 0.5438 0.7859 0.0107 0.050 Uiso 1 1 calc R U . . .
H77B H 0.5368 0.7173 0.0536 0.050 Uiso 1 1 calc R U . . .
C78 C 0.6589(3) 0.3147(3) 0.0205(2) 0.0452(11) Uani 1 1 d . U . . .
H78A H 0.6874 0.2617 0.0279 0.054 Uiso 1 1 calc R U . . .
H78B H 0.6397 0.3169 -0.0251 0.054 Uiso 1 1 calc R U . . .
C79 C 0.7361(3) 0.3805(3) 0.0522(2) 0.0411(10) Uani 1 1 d . U . . .
H79A H 0.7446 0.3861 0.0978 0.049 Uiso 1 1 calc R U . . .
H79B H 0.8008 0.3664 0.0441 0.049 Uiso 1 1 calc R U . . .
C80 C 0.7770(3) 0.5193(3) 0.0588(2) 0.0464(11) Uani 1 1 d . U . . .
H80A H 0.8450 0.5018 0.0594 0.056 Uiso 1 1 calc R U . . .
H80B H 0.7743 0.5342 0.1024 0.056 Uiso 1 1 calc R U . . .
C81 C 0.7552(3) 0.5905(3) 0.0243(2) 0.0435(10) Uani 1 1 d . U . . .
H81A H 0.8075 0.6332 0.0432 0.052 Uiso 1 1 calc R U . . .
H81B H 0.7565 0.5750 -0.0196 0.052 Uiso 1 1 calc R U . . .
C82 C 0.6477(3) 0.6991(2) 0.0083(2) 0.0430(10) Uani 1 1 d . U . . .
H82A H 0.6526 0.6988 -0.0351 0.052 Uiso 1 1 calc R U . . .
H82B H 0.7006 0.7365 0.0360 0.052 Uiso 1 1 calc R U . . .
C85A C 0.2774(11) 0.0864(9) 0.0425(7) 0.049(4) Uani 0.361(8) 1 d D U P B 1
H85A H 0.3028 0.0410 0.0191 0.059 Uiso 0.361(8) 1 calc R U P B 1
H85B H 0.3308 0.1291 0.0569 0.059 Uiso 0.361(8) 1 calc R U P B 1
C85B C 0.2635(6) 0.0957(4) 0.0719(4) 0.037(2) Uani 0.639(8) 1 d D U P B 2
H85C H 0.3256 0.1298 0.0842 0.044 Uiso 0.639(8) 1 calc R U P B 2
H85D H 0.2285 0.1059 0.1051 0.044 Uiso 0.639(8) 1 calc R U P B 2
C86 C -0.1212(3) -0.2049(3) -0.0264(2) 0.0504(12) Uani 1 1 d . U . . .
H86A H -0.1652 -0.2538 -0.0343 0.060 Uiso 1 1 calc R U . . .
H86B H -0.1103 -0.1944 -0.0668 0.060 Uiso 1 1 calc R U . . .
C87 C -0.0241(3) -0.2195(3) 0.0168(2) 0.0455(11) Uani 1 1 d . U . . .
H87A H -0.0334 -0.2226 0.0588 0.055 Uiso 1 1 calc R U . . .
H87B H 0.0000 -0.2718 0.0022 0.055 Uiso 1 1 calc R U . . .
C88A C 0.1495(9) -0.1554(10) 0.0621(9) 0.030(3) Uani 0.361(8) 1 d . U P B 1
H88A H 0.1810 -0.2061 0.0517 0.036 Uiso 0.361(8) 1 calc R U P B 1
H88B H 0.1446 -0.1539 0.1055 0.036 Uiso 0.361(8) 1 calc R U P B 1
C89A C 0.2180(13) -0.0856(12) 0.0597(9) 0.039(3) Uani 0.361(8) 1 d . U P B 1
H89A H 0.2860 -0.0934 0.0855 0.047 Uiso 0.361(8) 1 calc R U P B 1
H89B H 0.2214 -0.0846 0.0162 0.047 Uiso 0.361(8) 1 calc R U P B 1
C90A C 0.2527(9) 0.0572(8) 0.0998(6) 0.044(3) Uani 0.361(8) 1 d D U P B 1
H90A H 0.3149 0.0425 0.1288 0.053 Uiso 0.361(8) 1 calc R U P B 1
H90B H 0.2237 0.1015 0.1220 0.053 Uiso 0.361(8) 1 calc R U P B 1
C88B C 0.1413(7) -0.1782(6) 0.0565(7) 0.065(4) Uani 0.639(8) 1 d D U P B 2
H88C H 0.1533 -0.2354 0.0446 0.078 Uiso 0.639(8) 1 calc R U P B 2
H88D H 0.1434 -0.1703 0.1014 0.078 Uiso 0.639(8) 1 calc R U P B 2
C89B C 0.2184(6) -0.1257(5) 0.0447(4) 0.042(2) Uani 0.639(8) 1 d . U P B 2
H89C H 0.2844 -0.1380 0.0709 0.050 Uiso 0.639(8) 1 calc R U P B 2
H89D H 0.2195 -0.1382 0.0005 0.050 Uiso 0.639(8) 1 calc R U P B 2
C90B C 0.2877(4) 0.0082(3) 0.0637(3) 0.0332(17) Uani 0.639(8) 1 d D U P B 2
H90C H 0.3131 -0.0030 0.0263 0.040 Uiso 0.639(8) 1 calc R U P B 2
H90D H 0.3411 -0.0030 0.1003 0.040 Uiso 0.639(8) 1 calc R U P B 2
B1 B 0.6987(3) 0.3265(2) 0.26342(19) 0.0245(9) Uani 1 1 d . U . . .
B2 B 0.1837(3) -0.1739(3) 0.2746(2) 0.0257(9) Uani 1 1 d . U . . .
O1 O 0.33174(19) 0.33155(17) 0.58253(12) 0.0394(7) Uani 1 1 d . U . . .
O2 O 0.46425(19) 0.20417(17) 0.59082(12) 0.0396(7) Uani 1 1 d . U . . .
O3 O 0.1756(2) 0.12380(16) 0.41406(13) 0.0404(7) Uani 1 1 d D U . . .
O4A O 0.1651(5) 0.2739(4) 0.3625(3) 0.0361(16) Uani 0.558(10) 1 d D U P A 1
O4B O 0.1287(8) 0.2691(6) 0.3795(4) 0.046(2) Uani 0.442(10) 1 d . U P A 2
O5 O 0.70620(19) 0.45451(16) 0.02968(13) 0.0379(7) Uani 1 1 d . U . . .
O6 O 0.66139(19) 0.62059(16) 0.02571(14) 0.0406(7) Uani 1 1 d . U . . .
O7 O 0.0482(2) -0.15794(19) 0.02080(16) 0.0538(8) Uani 1 1 d D U . . .
O8A O 0.1839(8) -0.0110(7) 0.0819(5) 0.050(3) Uani 0.361(8) 1 d . U P B 1
F1A F 0.9149(9) 0.5935(7) 0.3334(6) 0.088(4) Uani 0.514(14) 1 d D U P C 1
F2A F 1.0520(6) 0.5645(7) 0.3143(5) 0.053(2) Uani 0.514(14) 1 d . U P C 1
F3A F 0.9470(9) 0.6073(4) 0.2428(4) 0.083(3) Uani 0.514(14) 1 d D U P C 1
O8B O 0.2033(4) -0.0439(4) 0.0571(4) 0.0408(17) Uani 0.639(8) 1 d . U P B 2
F1B F 0.9463(7) 0.5740(6) 0.3510(3) 0.049(2) Uani 0.486(14) 1 d D U P C 2
F2B F 1.0442(8) 0.5832(9) 0.2943(7) 0.085(4) Uani 0.486(14) 1 d D U P C 2
F3B F 0.8852(9) 0.6151(4) 0.2676(5) 0.084(4) Uani 0.486(14) 1 d . U P C 2
F4 F 1.06502(18) 0.27522(16) 0.18245(12) 0.0559(7) Uani 1 1 d . U . . .
F5 F 1.01441(18) 0.35753(15) 0.11590(12) 0.0510(7) Uani 1 1 d . U . . .
F6 F 0.92560(18) 0.25195(15) 0.11372(12) 0.0534(7) Uani 1 1 d . U . . .
F7 F 0.43784(16) 0.34821(16) 0.39534(11) 0.0521(7) Uani 1 1 d . U . . .
F8 F 0.51175(16) 0.39110(14) 0.49097(10) 0.0409(6) Uani 1 1 d . U . . .
F9 F 0.48390(19) 0.47293(16) 0.42224(12) 0.0540(7) Uani 1 1 d . U . . .
F10 F 0.86849(17) 0.36611(16) 0.55575(10) 0.0508(7) Uani 1 1 d . U . . .
F11 F 0.94040(16) 0.31036(13) 0.48775(11) 0.0411(6) Uani 1 1 d . U . . .
F12 F 0.93567(15) 0.43902(13) 0.50315(11) 0.0417(6) Uani 1 1 d . U . . .
F13A F 0.8205(18) 0.0741(11) 0.3743(8) 0.067(4) Uani 0.44(4) 1 d . U P D 1
F14A F 0.7112(14) -0.0155(19) 0.3269(15) 0.095(6) Uani 0.44(4) 1 d . U P D 1
F15A F 0.847(2) -0.0060(16) 0.3039(10) 0.073(5) Uani 0.44(4) 1 d . U P D 1
F13B F 0.773(2) 0.0657(10) 0.3745(6) 0.076(5) Uani 0.56(4) 1 d D U P D 2
F14B F 0.7209(14) -0.0341(8) 0.3053(8) 0.076(4) Uani 0.56(4) 1 d . U P D 2
F15B F 0.8643(11) 0.0174(14) 0.3162(11) 0.077(4) Uani 0.56(4) 1 d . U P D 2
F16 F 0.50959(18) 0.0759(2) 0.08129(13) 0.0808(10) Uani 1 1 d . U . . .
F17 F 0.6326(2) 0.00011(14) 0.08423(11) 0.0561(7) Uani 1 1 d . U . . .
F18 F 0.6379(2) 0.11795(15) 0.05849(11) 0.0568(7) Uani 1 1 d . U . . .
F19 F 0.31563(16) 0.25147(15) 0.14729(12) 0.0507(7) Uani 1 1 d . U . . .
F20 F 0.30046(18) 0.32017(18) 0.23063(12) 0.0629(8) Uani 1 1 d . U . . .
F21 F 0.24314(16) 0.36349(16) 0.14178(13) 0.0602(8) Uani 1 1 d . U . . .
F22A F 0.4766(9) 0.6171(6) 0.2074(5) 0.067(3) Uani 0.631(16) 1 d . U P E 1
F23A F 0.4799(8) 0.5851(5) 0.1123(3) 0.0587(18) Uani 0.631(16) 1 d . U P E 1
F24A F 0.6144(4) 0.6066(4) 0.1871(6) 0.072(3) Uani 0.631(16) 1 d . U P E 1
F22B F 0.5088(17) 0.6289(9) 0.2133(7) 0.065(5) Uani 0.369(16) 1 d D U P E 2
F23B F 0.4422(8) 0.5829(8) 0.1212(5) 0.043(2) Uani 0.369(16) 1 d D U P E 2
F24B F 0.5988(9) 0.5831(7) 0.1480(7) 0.054(3) Uani 0.369(16) 1 d . U P E 2
F25 F 0.3957(2) -0.46983(19) 0.30778(12) 0.0689(9) Uani 1 1 d . U . . .
F26 F 0.3128(2) -0.43230(15) 0.37393(11) 0.0558(7) Uani 1 1 d . U . . .
F27 F 0.2603(3) -0.53301(16) 0.30482(14) 0.0763(9) Uani 1 1 d . U . . .
F28 F 0.1118(2) -0.49580(15) 0.08704(12) 0.0674(8) Uani 1 1 d . U . . .
F29 F 0.01229(17) -0.39866(17) 0.08133(12) 0.0594(8) Uani 1 1 d . U . . .
F30 F 0.1512(2) -0.38445(17) 0.06187(11) 0.0602(8) Uani 1 1 d . U . . .
F31 F -0.27682(15) -0.17507(16) 0.14995(12) 0.0527(7) Uani 1 1 d . U . . .
F32 F -0.18891(16) -0.27994(15) 0.15333(13) 0.0540(7) Uani 1 1 d . U . . .
F33 F -0.21143(17) -0.21819(18) 0.23779(12) 0.0595(8) Uani 1 1 d . U . . .
F34A F -0.0532(16) 0.0559(6) 0.1060(3) 0.081(4) Uani 0.367(14) 1 d D U P B 1
F35A F 0.0673(7) 0.0908(7) 0.1799(7) 0.059(3) Uani 0.367(14) 1 d D U P B 1
F36A F -0.0641(12) 0.1031(10) 0.2004(10) 0.058(4) Uani 0.367(14) 1 d D U P B 1
F34B F -0.1090(4) 0.0554(3) 0.1169(3) 0.0490(16) Uani 0.633(14) 1 d D U P B 2
F35B F 0.0517(5) 0.0710(5) 0.1470(5) 0.0738(19) Uani 0.633(14) 1 d D U P B 2
F36B F -0.0409(10) 0.1028(7) 0.2089(6) 0.080(3) Uani 0.633(14) 1 d . U P B 2
F37 F 0.3842(2) 0.10459(15) 0.35785(13) 0.0636(8) Uani 1 1 d . U . . .
F38 F 0.4986(2) 0.10905(17) 0.31157(16) 0.0789(10) Uani 1 1 d . U . . .
F39 F 0.3509(3) 0.13205(16) 0.26458(15) 0.0862(11) Uani 1 1 d . U . . .
F40 F 0.51903(18) -0.10964(14) 0.14532(12) 0.0505(7) Uani 1 1 d . U . . .
F41 F 0.55736(18) -0.19486(17) 0.21136(12) 0.0592(7) Uani 1 1 d . U . . .
F42 F 0.43061(18) -0.21826(16) 0.13354(12) 0.0572(8) Uani 1 1 d . U . . .
F43 F 0.43568(16) -0.11869(14) 0.51268(11) 0.0456(6) Uani 1 1 d . U . . .
F44 F 0.40942(15) -0.24571(13) 0.49448(10) 0.0392(5) Uani 1 1 d . U . . .
F45 F 0.35296(17) -0.17793(16) 0.56479(10) 0.0507(7) Uani 1 1 d . U . . .
F46 F 0.00364(17) -0.14997(15) 0.50659(11) 0.0466(6) Uani 1 1 d . U . . .
F47 F -0.07117(17) -0.20548(16) 0.41468(12) 0.0565(7) Uani 1 1 d . U . . .
F48 F -0.04453(17) -0.07724(16) 0.43282(13) 0.0539(7) Uani 1 1 d . U . . .
S1 S 0.23144(8) 0.41671(6) 0.46953(5) 0.0402(3) Uani 1 1 d . U . . .
S2 S 0.35835(7) 0.05638(7) 0.49807(5) 0.0385(3) Uani 1 1 d . U . . .
S3 S 0.54990(8) 0.32575(6) 0.04992(5) 0.0374(3) Uani 1 1 d . U . . .
S4 S -0.18196(8) -0.12105(7) 0.00395(6) 0.0480(3) Uani 1 1 d . U . . .
Rb1 Rb 0.34718(3) 0.24209(2) 0.46407(2) 0.03385(11) Uani 1 1 d . U . . .
Rb2 Rb 0.5000 0.5000 0.0000 0.03500(14) Uani 1 2 d S U P . .
Rb3 Rb 0.0000 0.0000 0.0000 0.0684(2) Uani 1 2 d S U P B .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.397(5) . ?
C1 C2 1.404(5) . ?
C1 B1 1.644(5) . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(5) . ?
C3 C7 1.498(6) . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(5) . ?
C5 C8 1.507(5) . ?
C6 H6 0.9500 . ?
C7 F1A 1.294(8) . ?
C7 F2B 1.301(8) . ?
C7 F2A 1.348(10) . ?
C7 F3B 1.349(9) . ?
C7 F3A 1.365(7) . ?
C7 F1B 1.391(7) . ?
C8 F4 1.333(5) . ?
C8 F6 1.334(4) . ?
C8 F5 1.348(4) . ?
C9 C10 1.410(5) . ?
C9 C14 1.410(5) . ?
C9 B1 1.648(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(5) . ?
C11 C15 1.505(5) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(5) . ?
C13 C16 1.500(5) . ?
C14 H14 0.9500 . ?
C15 F9 1.331(5) . ?
C15 F8 1.345(4) . ?
C15 F7 1.355(4) . ?
C15 Rb1 3.735(4) . ?
C16 F10 1.340(4) . ?
C16 F11 1.341(4) . ?
C16 F12 1.361(4) . ?
C17 C18 1.403(5) . ?
C17 C22 1.404(5) . ?
C17 B1 1.657(5) . ?
C18 C19 1.399(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(5) . ?
C19 C23 1.498(6) . ?
C20 C21 1.391(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(5) . ?
C21 C24 1.492(5) . ?
C22 H22 0.9500 . ?
C23 F14A 1.302(17) . ?
C23 F15B 1.306(15) . ?
C23 F15A 1.316(19) . ?
C23 F13B 1.316(8) . ?
C23 F13A 1.345(14) . ?
C23 F14B 1.348(13) . ?
C24 F16 1.325(5) . ?
C24 F17 1.339(4) . ?
C24 F18 1.340(4) . ?
C25 C26 1.407(5) . ?
C25 C30 1.409(5) . ?
C25 B1 1.640(6) . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(5) . ?
C27 C31 1.499(5) . ?
C28 C29 1.390(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(5) . ?
C29 C32 1.500(5) . ?
C30 H30 0.9500 . ?
C31 F20 1.336(5) . ?
C31 F21 1.340(5) . ?
C31 F19 1.343(5) . ?
C32 F22B 1.314(9) . ?
C32 F22A 1.324(9) . ?
C32 F23A 1.325(8) . ?
C32 F24B 1.339(9) . ?
C32 F23B 1.366(8) . ?
C32 F24A 1.370(7) . ?
C33 C38 1.398(5) . ?
C33 C34 1.400(5) . ?
C33 B2 1.664(5) . ?
C34 C35 1.391(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(5) . ?
C35 C39 1.496(6) . ?
C36 C37 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(5) . ?
C37 C40 1.495(5) . ?
C38 H38 0.9500 . ?
C39 F26 1.327(4) . ?
C39 F27 1.337(5) . ?
C39 F25 1.348(5) . ?
C40 F28 1.327(4) . ?
C40 F30 1.336(4) . ?
C40 F29 1.339(4) . ?
C41 C46 1.397(5) . ?
C41 C42 1.405(5) . ?
C41 B2 1.654(5) . ?
C42 C43 1.393(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(5) . ?
C43 C47 1.502(5) . ?
C44 C45 1.398(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(5) . ?
C45 C48 1.492(6) . ?
C46 H46 0.9500 . ?
C47 F32 1.336(5) . ?
C47 F31 1.341(5) . ?
C47 F33 1.346(5) . ?
C48 F36B 1.302(9) . ?
C48 F34A 1.307(7) . ?
C48 F35B 1.308(6) . ?
C48 F36A 1.330(9) . ?
C48 F34B 1.386(6) . ?
C48 F35A 1.398(8) . ?
C49 C54 1.409(5) . ?
C49 C50 1.413(5) . ?
C49 B2 1.644(5) . ?
C50 C51 1.392(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(5) . ?
C51 C55 1.505(5) . ?
C52 C53 1.380(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.400(5) . ?
C53 C56 1.501(5) . ?
C54 H54 0.9500 . ?
C55 F37 1.318(4) . ?
C55 F38 1.328(4) . ?
C55 F39 1.332(5) . ?
C56 F41 1.336(5) . ?
C56 F40 1.341(4) . ?
C56 F42 1.342(4) . ?
C57 C58 1.401(5) . ?
C57 C62 1.417(5) . ?
C57 B2 1.646(5) . ?
C58 C59 1.397(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(5) . ?
C59 C63 1.495(5) . ?
C60 C61 1.381(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.398(5) . ?
C61 C64 1.506(5) . ?
C62 H62 0.9500 . ?
C63 F43 1.334(4) . ?
C63 F45 1.350(4) . ?
C63 F44 1.353(4) . ?
C64 F47 1.336(5) . ?
C64 F46 1.339(4) . ?
C64 F48 1.348(5) . ?
C65 C66 1.500(6) . ?
C65 S1 1.813(4) . ?
C65 Rb1 3.743(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O1 1.429(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 O1 1.424(5) . ?
C67 C68 1.513(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O2 1.423(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 O2 1.437(5) . ?
C69 C70 1.514(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 S2 1.816(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.515(6) . ?
C71 S2 1.816(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 O3 1.419(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73A O3 1.434(13) . ?
C73A C74A 1.481(15) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C74A O4A 1.416(9) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C75A O4A 1.430(13) . ?
C75A C76A 1.514(16) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C76A S1 1.892(19) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C73B O3 1.413(10) . ?
C73B C74B 1.530(10) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B O4B 1.374(18) . ?
C74B Rb1 3.71(2) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C75B O4B 1.442(17) . ?
C75B C76B 1.536(10) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C76B S1 1.71(3) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C77 C82 1.509(6) . ?
C77 S3 1.811(4) 2_665 ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.507(6) . ?
C78 S3 1.809(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 O5 1.420(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 O5 1.432(5) . ?
C80 C81 1.490(6) . ?
C80 Rb2 3.732(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 O6 1.410(5) . ?
C81 Rb2 3.733(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 O6 1.418(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C85A C90A 1.546(9) . ?
C85A S4 1.618(16) 2 ?
C85A H85A 0.9900 . ?
C85A H85B 0.9900 . ?
C85B C90B 1.508(7) . ?
C85B S4 1.878(8) 2 ?
C85B H85C 0.9900 . ?
C85B H85D 0.9900 . ?
C86 C87 1.483(6) . ?
C86 S4 1.799(5) . ?
C86 Rb3 3.728(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 O7 1.416(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88A O7 1.467(16) . ?
C88A C89A 1.52(2) . ?
C88A H88A 0.9900 . ?
C88A H88B 0.9900 . ?
C89A O8A 1.42(2) . ?
C89A H89A 0.9900 . ?
C89A H89B 0.9900 . ?
C90A O8A 1.435(15) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C88B O7 1.401(8) . ?
C88B C89B 1.481(14) . ?
C88B H88C 0.9900 . ?
C88B H88D 0.9900 . ?
C89B O8B 1.395(8) . ?
C89B H89C 0.9900 . ?
C89B H89D 0.9900 . ?
C90B O8B 1.425(8) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
O1 Rb1 2.944(3) . ?
O2 Rb1 3.026(3) . ?
O3 Rb1 2.981(3) . ?
O4A Rb1 3.030(7) . ?
O4B Rb1 3.202(10) . ?
O5 Rb2 2.902(3) . ?
O6 Rb2 2.906(2) . ?
O7 Rb3 2.800(3) . ?
O8A Rb3 2.754(10) . ?
O8B Rb3 2.924(6) . ?
F7 Rb1 2.965(3) . ?
F8 Rb1 3.269(2) . ?
F23A Rb2 2.818(7) . ?
F23B Rb2 3.191(13) . ?
F24B Rb2 3.358(17) . ?
F34A Rb3 2.729(15) . ?
F34B Rb3 3.396(8) . ?
F35B Rb3 3.251(11) . ?
F37 Rb1 3.249(2) . ?
F44 Rb1 3.269(2) 2_656 ?
S1 Rb1 3.3556(12) . ?
S2 Rb1 3.2897(13) . ?
S3 C77 1.811(4) 2_665 ?
S3 Rb2 3.2690(12) . ?
S4 C85A 1.618(16) 2 ?
S4 C85B 1.878(8) 2 ?
S4 Rb3 3.2617(11) . ?
Rb1 F44 3.269(2) 2_656 ?
Rb2 F23A 2.818(7) 2_665 ?
Rb2 O5 2.901(3) 2_665 ?
Rb2 O6 2.906(2) 2_665 ?
Rb2 F23B 3.191(13) 2_665 ?
Rb2 S3 3.2690(12) 2_665 ?
Rb2 F24B 3.358(17) 2_665 ?
Rb3 F34A 2.729(15) 2 ?
Rb3 O8A 2.754(10) 2 ?
Rb3 O7 2.800(3) 2 ?
Rb3 O8B 2.924(6) 2 ?
Rb3 F35B 3.250(11) 2 ?
Rb3 S4 3.2617(11) 2 ?

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
_geom_angle_publ_flag
C6 C1 C2 115.7(3) . . ?
C6 C1 B1 123.7(3) . . ?
C2 C1 B1 120.4(3) . . ?
C3 C2 C1 122.5(3) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 C7 119.2(3) . . ?
C2 C3 C7 120.3(4) . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 C8 119.7(3) . . ?
C6 C5 C8 119.9(3) . . ?
C1 C6 C5 122.3(3) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
F1A C7 F2A 106.0(8) . . ?
F2B C7 F3B 114.1(8) . . ?
F1A C7 F3A 113.7(7) . . ?
F2A C7 F3A 99.4(6) . . ?
F2B C7 F1B 103.2(8) . . ?
F3B C7 F1B 96.6(6) . . ?
F1A C7 C3 116.7(6) . . ?
F2B C7 C3 118.1(8) . . ?
F2A C7 C3 109.2(6) . . ?
F3B C7 C3 112.9(5) . . ?
F3A C7 C3 110.1(4) . . ?
F1B C7 C3 109.1(5) . . ?
F4 C8 F6 106.5(3) . . ?
F4 C8 F5 106.1(3) . . ?
F6 C8 F5 105.9(3) . . ?
F4 C8 C5 112.8(3) . . ?
F6 C8 C5 113.1(3) . . ?
F5 C8 C5 111.9(3) . . ?
C10 C9 C14 114.9(3) . . ?
C10 C9 B1 122.1(3) . . ?
C14 C9 B1 123.0(3) . . ?
C11 C10 C9 122.9(3) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 C15 120.5(3) . . ?
C10 C11 C15 118.2(3) . . ?
C11 C12 C13 117.7(3) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 C16 119.7(3) . . ?
C14 C13 C16 118.9(3) . . ?
C13 C14 C9 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
F9 C15 F8 106.8(3) . . ?
F9 C15 F7 106.3(3) . . ?
F8 C15 F7 105.5(3) . . ?
F9 C15 C11 112.5(3) . . ?
F8 C15 C11 113.8(3) . . ?
F7 C15 C11 111.4(3) . . ?
F9 C15 Rb1 123.5(2) . . ?
F8 C15 Rb1 59.70(18) . . ?
F7 C15 Rb1 46.28(18) . . ?
C11 C15 Rb1 123.2(2) . . ?
F10 C16 F11 107.3(3) . . ?
F10 C16 F12 106.3(3) . . ?
F11 C16 F12 105.2(3) . . ?
F10 C16 C13 113.3(3) . . ?
F11 C16 C13 112.6(3) . . ?
F12 C16 C13 111.6(3) . . ?
C18 C17 C22 115.7(3) . . ?
C18 C17 B1 122.8(3) . . ?
C22 C17 B1 121.4(3) . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 C23 118.4(3) . . ?
C18 C19 C23 120.9(3) . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 C24 120.0(3) . . ?
C22 C21 C24 119.6(4) . . ?
C21 C22 C17 122.7(4) . . ?
C21 C22 H22 118.6 . . ?
C17 C22 H22 118.6 . . ?
F14A C23 F15A 106.0(14) . . ?
F15B C23 F13B 110.0(10) . . ?
F14A C23 F13A 105.4(11) . . ?
F15A C23 F13A 100.9(11) . . ?
F15B C23 F14B 105.6(10) . . ?
F13B C23 F14B 105.4(9) . . ?
F14A C23 C19 115.0(11) . . ?
F15B C23 C19 112.2(10) . . ?
F15A C23 C19 113.7(12) . . ?
F13B C23 C19 112.5(8) . . ?
F13A C23 C19 114.4(9) . . ?
F14B C23 C19 110.7(8) . . ?
F16 C24 F17 106.2(3) . . ?
F16 C24 F18 105.5(4) . . ?
F17 C24 F18 105.4(3) . . ?
F16 C24 C21 112.9(3) . . ?
F17 C24 C21 113.4(4) . . ?
F18 C24 C21 112.8(3) . . ?
C26 C25 C30 114.9(3) . . ?
C26 C25 B1 121.2(3) . . ?
C30 C25 B1 123.3(3) . . ?
C27 C26 C25 122.7(4) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 C31 118.9(4) . . ?
C28 C27 C31 120.1(4) . . ?
C29 C28 C27 117.8(4) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 C32 121.3(3) . . ?
C28 C29 C32 117.6(4) . . ?
C29 C30 C25 122.9(3) . . ?
C29 C30 H30 118.6 . . ?
C25 C30 H30 118.6 . . ?
F20 C31 F21 107.4(3) . . ?
F20 C31 F19 105.4(4) . . ?
F21 C31 F19 105.8(3) . . ?
F20 C31 C27 112.5(3) . . ?
F21 C31 C27 113.3(4) . . ?
F19 C31 C27 111.9(3) . . ?
F22A C32 F23A 108.0(7) . . ?
F22B C32 F24B 114.9(10) . . ?
F22B C32 F23B 101.6(10) . . ?
F24B C32 F23B 102.2(6) . . ?
F22A C32 F24A 101.7(6) . . ?
F23A C32 F24A 106.2(5) . . ?
F22B C32 C29 119.3(9) . . ?
F22A C32 C29 110.0(6) . . ?
F23A C32 C29 115.5(5) . . ?
F24B C32 C29 108.5(5) . . ?
F23B C32 C29 108.5(7) . . ?
F24A C32 C29 114.3(4) . . ?
C38 C33 C34 115.5(3) . . ?
C38 C33 B2 122.1(3) . . ?
C34 C33 B2 122.4(3) . . ?
C35 C34 C33 122.4(4) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 C39 119.2(3) . . ?
C34 C35 C39 119.7(4) . . ?
C35 C36 C37 118.4(3) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 C40 120.6(3) . . ?
C38 C37 C40 119.3(4) . . ?
C33 C38 C37 122.7(4) . . ?
C33 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
F26 C39 F27 106.1(4) . . ?
F26 C39 F25 106.6(4) . . ?
F27 C39 F25 105.5(3) . . ?
F26 C39 C35 114.1(3) . . ?
F27 C39 C35 112.2(4) . . ?
F25 C39 C35 111.8(4) . . ?
F28 C40 F30 105.8(3) . . ?
F28 C40 F29 106.7(3) . . ?
F30 C40 F29 104.1(3) . . ?
F28 C40 C37 113.9(4) . . ?
F30 C40 C37 112.7(3) . . ?
F29 C40 C37 112.8(3) . . ?
C46 C41 C42 115.2(3) . . ?
C46 C41 B2 124.7(3) . . ?
C42 C41 B2 119.9(3) . . ?
C43 C42 C41 122.7(4) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 C47 120.7(3) . . ?
C42 C43 C47 118.5(4) . . ?
C43 C44 C45 118.1(4) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 C48 120.7(4) . . ?
C44 C45 C48 118.7(3) . . ?
C45 C46 C41 122.7(3) . . ?
C45 C46 H46 118.6 . . ?
C41 C46 H46 118.6 . . ?
F32 C47 F31 106.6(3) . . ?
F32 C47 F33 106.0(4) . . ?
F31 C47 F33 106.6(3) . . ?
F32 C47 C43 112.5(3) . . ?
F31 C47 C43 113.0(4) . . ?
F33 C47 C43 111.7(3) . . ?
F36B C48 F35B 111.2(8) . . ?
F34A C48 F36A 113.9(13) . . ?
F36B C48 F34B 101.6(7) . . ?
F35B C48 F34B 106.9(5) . . ?
F34A C48 F35A 98.3(8) . . ?
F36A C48 F35A 94.6(9) . . ?
F36B C48 C45 112.5(7) . . ?
F34A C48 C45 117.1(6) . . ?
F35B C48 C45 113.4(5) . . ?
F36A C48 C45 115.3(10) . . ?
F34B C48 C45 110.5(4) . . ?
F35A C48 C45 113.9(6) . . ?
C54 C49 C50 115.2(3) . . ?
C54 C49 B2 122.8(3) . . ?
C50 C49 B2 121.8(3) . . ?
C51 C50 C49 122.5(3) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C50 C51 C52 120.6(3) . . ?
C50 C51 C55 120.5(3) . . ?
C52 C51 C55 118.8(3) . . ?
C53 C52 C51 118.3(3) . . ?
C53 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
C52 C53 C54 121.1(3) . . ?
C52 C53 C56 119.4(3) . . ?
C54 C53 C56 119.4(3) . . ?
C53 C54 C49 122.2(3) . . ?
C53 C54 H54 118.9 . . ?
C49 C54 H54 118.9 . . ?
F37 C55 F38 106.5(3) . . ?
F37 C55 F39 106.7(4) . . ?
F38 C55 F39 105.2(4) . . ?
F37 C55 C51 113.7(3) . . ?
F38 C55 C51 112.9(3) . . ?
F39 C55 C51 111.2(3) . . ?
F41 C56 F40 107.0(3) . . ?
F41 C56 F42 105.1(3) . . ?
F40 C56 F42 105.9(3) . . ?
F41 C56 C53 112.7(3) . . ?
F40 C56 C53 112.9(3) . . ?
F42 C56 C53 112.7(3) . . ?
C58 C57 C62 115.0(3) . . ?
C58 C57 B2 123.0(3) . . ?
C62 C57 B2 121.8(3) . . ?
C59 C58 C57 123.0(3) . . ?
C59 C58 H58 118.5 . . ?
C57 C58 H58 118.5 . . ?
C60 C59 C58 120.6(3) . . ?
C60 C59 C63 119.5(3) . . ?
C58 C59 C63 119.9(3) . . ?
C61 C60 C59 118.0(3) . . ?
C61 C60 H60 121.0 . . ?
C59 C60 H60 121.0 . . ?
C60 C61 C62 121.2(3) . . ?
C60 C61 C64 120.9(3) . . ?
C62 C61 C64 117.9(3) . . ?
C61 C62 C57 122.2(3) . . ?
C61 C62 H62 118.9 . . ?
C57 C62 H62 118.9 . . ?
F43 C63 F45 106.9(3) . . ?
F43 C63 F44 104.8(3) . . ?
F45 C63 F44 105.2(3) . . ?
F43 C63 C59 114.1(3) . . ?
F45 C63 C59 113.0(3) . . ?
F44 C63 C59 112.1(3) . . ?
F47 C64 F46 106.4(3) . . ?
F47 C64 F48 106.5(3) . . ?
F46 C64 F48 105.8(3) . . ?
F47 C64 C61 113.0(3) . . ?
F46 C64 C61 112.9(3) . . ?
F48 C64 C61 111.7(3) . . ?
C66 C65 S1 110.6(3) . . ?
C66 C65 Rb1 86.2(2) . . ?
S1 C65 Rb1 63.60(13) . . ?
C66 C65 H65A 109.5 . . ?
S1 C65 H65A 109.5 . . ?
Rb1 C65 H65A 164.2 . . ?
C66 C65 H65B 109.5 . . ?
S1 C65 H65B 109.5 . . ?
Rb1 C65 H65B 64.1 . . ?
H65A C65 H65B 108.1 . . ?
O1 C66 C65 109.0(3) . . ?
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 C67 C68 108.5(3) . . ?
O1 C67 H67A 110.0 . . ?
C68 C67 H67A 110.0 . . ?
O1 C67 H67B 110.0 . . ?
C68 C67 H67B 110.0 . . ?
H67A C67 H67B 108.4 . . ?
O2 C68 C67 114.4(3) . . ?
O2 C68 H68A 108.7 . . ?
C67 C68 H68A 108.7 . . ?
O2 C68 H68B 108.7 . . ?
C67 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
O2 C69 C70 108.8(3) . . ?
O2 C69 H69A 109.9 . . ?
C70 C69 H69A 109.9 . . ?
O2 C69 H69B 109.9 . . ?
C70 C69 H69B 109.9 . . ?
H69A C69 H69B 108.3 . . ?
C69 C70 S2 114.6(3) . . ?
C69 C70 H70A 108.6 . . ?
S2 C70 H70A 108.6 . . ?
C69 C70 H70B 108.6 . . ?
S2 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
C72 C71 S2 108.4(3) . . ?
C72 C71 H71A 110.0 . . ?
S2 C71 H71A 110.0 . . ?
C72 C71 H71B 110.0 . . ?
S2 C71 H71B 110.0 . . ?
H71A C71 H71B 108.4 . . ?
O3 C72 C71 109.8(3) . . ?
O3 C72 H72A 109.7 . . ?
C71 C72 H72A 109.7 . . ?
O3 C72 H72B 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
O3 C73A C74A 115.2(13) . . ?
O3 C73A H73A 108.5 . . ?
C74A C73A H73A 108.5 . . ?
O3 C73A H73B 108.5 . . ?
C74A C73A H73B 108.5 . . ?
H73A C73A H73B 107.5 . . ?
O4A C74A C73A 114.6(16) . . ?
O4A C74A H74A 108.6 . . ?
C73A C74A H74A 108.6 . . ?
O4A C74A H74B 108.6 . . ?
C73A C74A H74B 108.6 . . ?
H74A C74A H74B 107.6 . . ?
O4A C75A C76A 109.0(9) . . ?
O4A C75A H75A 109.9 . . ?
C76A C75A H75A 109.9 . . ?
O4A C75A H75B 109.9 . . ?
C76A C75A H75B 109.9 . . ?
H75A C75A H75B 108.3 . . ?
C75A C76A S1 114.6(13) . . ?
C75A C76A H76A 108.6 . . ?
S1 C76A H76A 108.6 . . ?
C75A C76A H76B 108.6 . . ?
S1 C76A H76B 108.6 . . ?
H76A C76A H76B 107.6 . . ?
O3 C73B C74B 102.9(16) . . ?
O3 C73B H73C 111.2 . . ?
C74B C73B H73C 111.2 . . ?
O3 C73B H73D 111.2 . . ?
C74B C73B H73D 111.2 . . ?
H73C C73B H73D 109.1 . . ?
O4B C74B C73B 110(2) . . ?
O4B C74B Rb1 57.9(10) . . ?
C73B C74B Rb1 89.9(12) . . ?
O4B C74B H74C 109.7 . . ?
C73B C74B H74C 109.7 . . ?
Rb1 C74B H74C 66.7 . . ?
O4B C74B H74D 109.7 . . ?
C73B C74B H74D 109.7 . . ?
Rb1 C74B H74D 160.0 . . ?
H74C C74B H74D 108.2 . . ?
O4B C75B C76B 108.6(13) . . ?
O4B C75B H75C 110.0 . . ?
C76B C75B H75C 110.0 . . ?
O4B C75B H75D 110.0 . . ?
C76B C75B H75D 110.0 . . ?
H75C C75B H75D 108.4 . . ?
C75B C76B S1 114.8(15) . . ?
C75B C76B H76C 108.6 . . ?
S1 C76B H76C 108.6 . . ?
C75B C76B H76D 108.6 . . ?
S1 C76B H76D 108.6 . . ?
H76C C76B H76D 107.5 . . ?
C82 C77 S3 109.9(3) . 2_665 ?
C82 C77 H77A 109.7 . . ?
S3 C77 H77A 109.7 2_665 . ?
C82 C77 H77B 109.7 . . ?
S3 C77 H77B 109.7 2_665 . ?
H77A C77 H77B 108.2 . . ?
C79 C78 S3 110.5(3) . . ?
C79 C78 H78A 109.5 . . ?
S3 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
S3 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
O5 C79 C78 110.2(3) . . ?
O5 C79 H79A 109.6 . . ?
C78 C79 H79A 109.6 . . ?
O5 C79 H79B 109.6 . . ?
C78 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
O5 C80 C81 110.5(4) . . ?
O5 C80 Rb2 44.98(17) . . ?
C81 C80 Rb2 78.5(2) . . ?
O5 C80 H80A 109.6 . . ?
C81 C80 H80A 109.6 . . ?
Rb2 C80 H80A 152.8 . . ?
O5 C80 H80B 109.6 . . ?
C81 C80 H80B 109.6 . . ?
Rb2 C80 H80B 92.5 . . ?
H80A C80 H80B 108.1 . . ?
O6 C81 C80 111.4(3) . . ?
O6 C81 Rb2 44.74(17) . . ?
C80 C81 Rb2 78.5(2) . . ?
O6 C81 H81A 109.3 . . ?
C80 C81 H81A 109.3 . . ?
Rb2 C81 H81A 151.8 . . ?
O6 C81 H81B 109.3 . . ?
C80 C81 H81B 109.3 . . ?
Rb2 C81 H81B 94.0 . . ?
H81A C81 H81B 108.0 . . ?
O6 C82 C77 109.9(3) . . ?
O6 C82 H82A 109.7 . . ?
C77 C82 H82A 109.7 . . ?
O6 C82 H82B 109.7 . . ?
C77 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
C90A C85A S4 112.8(10) . 2 ?
C90A C85A H85A 109.0 . . ?
S4 C85A H85A 109.0 2 . ?
C90A C85A H85B 109.0 . . ?
S4 C85A H85B 109.0 2 . ?
H85A C85A H85B 107.8 . . ?
C90B C85B S4 108.6(5) . 2 ?
C90B C85B H85C 110.0 . . ?
S4 C85B H85C 110.0 2 . ?
C90B C85B H85D 110.0 . . ?
S4 C85B H85D 110.0 2 . ?
H85C C85B H85D 108.3 . . ?
C87 C86 S4 112.3(3) . . ?
C87 C86 Rb3 80.0(2) . . ?
S4 C86 Rb3 61.04(13) . . ?
C87 C86 H86A 109.1 . . ?
S4 C86 H86A 109.1 . . ?
Rb3 C86 H86A 169.2 . . ?
C87 C86 H86B 109.1 . . ?
S4 C86 H86B 109.1 . . ?
Rb3 C86 H86B 73.3 . . ?
H86A C86 H86B 107.9 . . ?
O7 C87 C86 111.8(4) . . ?
O7 C87 H87A 109.3 . . ?
C86 C87 H87A 109.3 . . ?
O7 C87 H87B 109.3 . . ?
C86 C87 H87B 109.3 . . ?
H87A C87 H87B 107.9 . . ?
O7 C88A C89A 116.4(13) . . ?
O7 C88A H88A 108.2 . . ?
C89A C88A H88A 108.2 . . ?
O7 C88A H88B 108.2 . . ?
C89A C88A H88B 108.2 . . ?
H88A C88A H88B 107.3 . . ?
O8A C89A C88A 111.3(12) . . ?
O8A C89A H89A 109.4 . . ?
C88A C89A H89A 109.4 . . ?
O8A C89A H89B 109.4 . . ?
C88A C89A H89B 109.4 . . ?
H89A C89A H89B 108.0 . . ?
O8A C90A C85A 111.4(10) . . ?
O8A C90A H90A 109.3 . . ?
C85A C90A H90A 109.3 . . ?
O8A C90A H90B 109.3 . . ?
C85A C90A H90B 109.3 . . ?
H90A C90A H90B 108.0 . . ?
O7 C88B C89B 108.0(8) . . ?
O7 C88B H88C 110.1 . . ?
C89B C88B H88C 110.1 . . ?
O7 C88B H88D 110.1 . . ?
C89B C88B H88D 110.1 . . ?
H88C C88B H88D 108.4 . . ?
O8B C89B C88B 113.4(8) . . ?
O8B C89B H89C 108.9 . . ?
C88B C89B H89C 108.9 . . ?
O8B C89B H89D 108.9 . . ?
C88B C89B H89D 108.9 . . ?
H89C C89B H89D 107.7 . . ?
O8B C90B C85B 112.2(6) . . ?
O8B C90B H90C 109.2 . . ?
C85B C90B H90C 109.2 . . ?
O8B C90B H90D 109.2 . . ?
C85B C90B H90D 109.2 . . ?
H90C C90B H90D 107.9 . . ?
C25 B1 C1 110.5(3) . . ?
C25 B1 C9 106.5(3) . . ?
C1 B1 C9 110.9(3) . . ?
C25 B1 C17 110.9(3) . . ?
C1 B1 C17 108.7(3) . . ?
C9 B1 C17 109.4(3) . . ?
C49 B2 C57 110.8(3) . . ?
C49 B2 C41 110.3(3) . . ?
C57 B2 C41 109.4(3) . . ?
C49 B2 C33 108.6(3) . . ?
C57 B2 C33 108.3(3) . . ?
C41 B2 C33 109.4(3) . . ?
C67 O1 C66 111.9(3) . . ?
C67 O1 Rb1 123.2(2) . . ?
C66 O1 Rb1 124.9(2) . . ?
C68 O2 C69 115.1(3) . . ?
C68 O2 Rb1 106.3(2) . . ?
C69 O2 Rb1 118.3(2) . . ?
C73B O3 C72 106.3(9) . . ?
C72 O3 C73A 116.7(8) . . ?
C73B O3 Rb1 128.3(9) . . ?
C72 O3 Rb1 125.2(2) . . ?
C73A O3 Rb1 118.0(7) . . ?
C74A O4A C75A 111.1(8) . . ?
C74A O4A Rb1 107.3(9) . . ?
C75A O4A Rb1 119.3(5) . . ?
C74B O4B C75B 112.3(12) . . ?
C74B O4B Rb1 100.8(12) . . ?
C75B O4B Rb1 105.8(7) . . ?
C79 O5 C80 112.3(3) . . ?
C79 O5 Rb2 122.2(2) . . ?
C80 O5 Rb2 114.6(2) . . ?
C81 O6 C82 113.6(3) . . ?
C81 O6 Rb2 115.3(2) . . ?
C82 O6 Rb2 123.2(2) . . ?
C88B O7 C87 110.1(5) . . ?
C87 O7 C88A 123.4(7) . . ?
C88B O7 Rb3 123.2(5) . . ?
C87 O7 Rb3 123.2(2) . . ?
C88A O7 Rb3 107.7(7) . . ?
C89A O8A C90A 118.2(12) . . ?
C89A O8A Rb3 103.8(9) . . ?
C90A O8A Rb3 120.2(8) . . ?
C89B O8B C90B 115.3(7) . . ?
C89B O8B Rb3 113.2(5) . . ?
C90B O8B Rb3 122.5(4) . . ?
C15 F7 Rb1 114.4(2) . . ?
C15 F8 Rb1 99.5(2) . . ?
C32 F23A Rb2 129.2(6) . . ?
C32 F23B Rb2 105.7(7) . . ?
C32 F24B Rb2 98.6(8) . . ?
C48 F34A Rb3 138.4(12) . . ?
C48 F34B Rb3 96.3(4) . . ?
C48 F35B Rb3 105.1(6) . . ?
C55 F37 Rb1 149.4(2) . . ?
C63 F44 Rb1 116.6(2) . 2_656 ?
C76B S1 C65 106.9(9) . . ?
C65 S1 C76A 95.8(6) . . ?
C76B S1 Rb1 108.0(6) . . ?
C65 S1 Rb1 87.47(15) . . ?
C76A S1 Rb1 105.1(5) . . ?
C71 S2 C70 101.1(2) . . ?
C71 S2 Rb1 91.99(15) . . ?
C70 S2 Rb1 106.27(15) . . ?
C78 S3 C77 102.7(2) . 2_665 ?
C78 S3 Rb2 93.43(15) . . ?
C77 S3 Rb2 93.24(15) 2_665 . ?
C85A S4 C86 118.4(5) 2 . ?
C86 S4 C85B 98.4(3) . 2 ?
C85A S4 Rb3 102.7(5) 2 . ?
C86 S4 Rb3 90.10(15) . . ?
C85B S4 Rb3 93.1(3) 2 . ?
O1 Rb1 F7 109.81(8) . . ?
O1 Rb1 O3 109.75(8) . . ?
F7 Rb1 O3 128.47(7) . . ?
O1 Rb1 O2 56.42(7) . . ?
F7 Rb1 O2 119.95(7) . . ?
O3 Rb1 O2 109.07(8) . . ?
O1 Rb1 O4A 108.23(14) . . ?
F7 Rb1 O4A 79.71(13) . . ?
O3 Rb1 O4A 57.34(14) . . ?
O2 Rb1 O4A 157.25(14) . . ?
O1 Rb1 O4B 98.9(2) . . ?
F7 Rb1 O4B 91.1(2) . . ?
O3 Rb1 O4B 51.19(19) . . ?
O2 Rb1 O4B 144.4(2) . . ?
O1 Rb1 F37 164.07(8) . . ?
F7 Rb1 F37 82.21(7) . . ?
O3 Rb1 F37 67.26(7) . . ?
O2 Rb1 F37 108.84(8) . . ?
O4A Rb1 F37 83.71(15) . . ?
O4B Rb1 F37 91.08(19) . . ?
O1 Rb1 F44 94.17(6) . 2_656 ?
F7 Rb1 F44 67.01(6) . 2_656 ?
O3 Rb1 F44 139.43(7) . 2_656 ?
O2 Rb1 F44 57.80(6) . 2_656 ?
O4A Rb1 F44 144.75(13) . 2_656 ?
O4B Rb1 F44 157.4(2) . 2_656 ?
F37 Rb1 F44 80.70(7) . 2_656 ?
O1 Rb1 F8 75.84(7) . . ?
F7 Rb1 F8 39.98(6) . . ?
O3 Rb1 F8 167.00(7) . . ?
O2 Rb1 F8 83.86(7) . . ?
O4A Rb1 F8 110.01(14) . . ?
O4B Rb1 F8 117.13(19) . . ?
F37 Rb1 F8 110.61(6) . . ?
F44 Rb1 F8 48.80(6) 2_656 . ?
O1 Rb1 S2 101.21(6) . . ?
F7 Rb1 S2 139.66(5) . . ?
O3 Rb1 S2 58.10(6) . . ?
O2 Rb1 S2 58.98(6) . . ?
O4A Rb1 S2 114.66(13) . . ?
O4B Rb1 S2 109.22(18) . . ?
F37 Rb1 S2 63.56(5) . . ?
F44 Rb1 S2 86.01(4) 2_656 . ?
F8 Rb1 S2 133.50(5) . . ?
O1 Rb1 S1 57.99(6) . . ?
F7 Rb1 S1 73.56(5) . . ?
O3 Rb1 S1 101.73(6) . . ?
O2 Rb1 S1 113.45(6) . . ?
O4A Rb1 S1 58.25(14) . . ?
O4B Rb1 S1 55.87(17) . . ?
F37 Rb1 S1 137.50(6) . . ?
F44 Rb1 S1 118.80(4) 2_656 . ?
F8 Rb1 S1 70.81(4) . . ?
S2 Rb1 S1 146.62(3) . . ?
O1 Rb1 C74B 117.6(4) . . ?
F7 Rb1 C74B 93.5(3) . . ?
O3 Rb1 C74B 38.3(3) . . ?
O2 Rb1 C74B 146.4(3) . . ?
O4B Rb1 C74B 21.3(4) . . ?
F37 Rb1 C74B 70.5(4) . . ?
F44 Rb1 C74B 147.3(4) 2_656 . ?
F8 Rb1 C74B 128.7(3) . . ?
S2 Rb1 C74B 94.4(3) . . ?
S1 Rb1 C74B 76.6(3) . . ?
F23A Rb2 F23A 180.0 2_665 . ?
F23A Rb2 O5 103.9(2) 2_665 2_665 ?
F23A Rb2 O5 76.1(2) . 2_665 ?
F23A Rb2 O5 76.1(2) 2_665 . ?
F23A Rb2 O5 103.9(2) . . ?
O5 Rb2 O5 180.0 2_665 . ?
F23A Rb2 O6 79.3(2) 2_665 2_665 ?
F23A Rb2 O6 100.7(2) . 2_665 ?
O5 Rb2 O6 59.10(8) 2_665 2_665 ?
O5 Rb2 O6 120.90(8) . 2_665 ?
F23A Rb2 O6 100.7(2) 2_665 . ?
F23A Rb2 O6 79.3(2) . . ?
O5 Rb2 O6 120.90(8) 2_665 . ?
O5 Rb2 O6 59.10(8) . . ?
O6 Rb2 O6 180.0 2_665 . ?
O5 Rb2 F23B 68.74(17) 2_665 . ?
O5 Rb2 F23B 111.26(17) . . ?
O6 Rb2 F23B 91.9(2) 2_665 . ?
O6 Rb2 F23B 88.1(2) . . ?
O5 Rb2 F23B 111.26(17) 2_665 2_665 ?
O5 Rb2 F23B 68.74(17) . 2_665 ?
O6 Rb2 F23B 88.1(2) 2_665 2_665 ?
O6 Rb2 F23B 91.9(2) . 2_665 ?
F23B Rb2 F23B 180.0 . 2_665 ?
F23A Rb2 S3 82.31(16) 2_665 . ?
F23A Rb2 S3 97.69(16) . . ?
O5 Rb2 S3 117.67(6) 2_665 . ?
O5 Rb2 S3 62.33(6) . . ?
O6 Rb2 S3 61.72(6) 2_665 . ?
O6 Rb2 S3 118.28(6) . . ?
F23B Rb2 S3 96.0(2) . . ?
F23B Rb2 S3 84.0(2) 2_665 . ?
F23A Rb2 S3 97.69(16) 2_665 2_665 ?
F23A Rb2 S3 82.31(16) . 2_665 ?
O5 Rb2 S3 62.33(6) 2_665 2_665 ?
O5 Rb2 S3 117.67(6) . 2_665 ?
O6 Rb2 S3 118.28(6) 2_665 2_665 ?
O6 Rb2 S3 61.72(6) . 2_665 ?
F23B Rb2 S3 84.0(2) . 2_665 ?
F23B Rb2 S3 96.0(2) 2_665 2_665 ?
S3 Rb2 S3 180.0 . 2_665 ?
O5 Rb2 F24B 105.08(17) 2_665 . ?
O5 Rb2 F24B 74.92(17) . . ?
O6 Rb2 F24B 118.80(16) 2_665 . ?
O6 Rb2 F24B 61.20(16) . . ?
F23B Rb2 F24B 37.4(2) . . ?
F23B Rb2 F24B 142.6(2) 2_665 . ?
S3 Rb2 F24B 86.87(16) . . ?
S3 Rb2 F24B 93.13(16) 2_665 . ?
O5 Rb2 F24B 74.92(17) 2_665 2_665 ?
O5 Rb2 F24B 105.08(17) . 2_665 ?
O6 Rb2 F24B 61.20(16) 2_665 2_665 ?
O6 Rb2 F24B 118.80(16) . 2_665 ?
F23B Rb2 F24B 142.6(2) . 2_665 ?
F23B Rb2 F24B 37.4(2) 2_665 2_665 ?
S3 Rb2 F24B 93.13(16) . 2_665 ?
S3 Rb2 F24B 86.87(16) 2_665 2_665 ?
F24B Rb2 F24B 180.0 . 2_665 ?
F34A Rb3 F34A 180.0 . 2 ?
F34A Rb3 O8A 83.3(5) . . ?
F34A Rb3 O8A 96.7(5) 2 . ?
F34A Rb3 O8A 96.7(5) . 2 ?
F34A Rb3 O8A 83.3(5) 2 2 ?
O8A Rb3 O8A 180.0 . 2 ?
F34A Rb3 O7 101.3(2) . . ?
F34A Rb3 O7 78.7(2) 2 . ?
O8A Rb3 O7 66.5(2) . . ?
O8A Rb3 O7 113.5(2) 2 . ?
F34A Rb3 O7 78.7(2) . 2 ?
F34A Rb3 O7 101.3(2) 2 2 ?
O8A Rb3 O7 113.5(2) . 2 ?
O8A Rb3 O7 66.5(2) 2 2 ?
O7 Rb3 O7 180.0 . 2 ?
O7 Rb3 O8B 57.62(14) . . ?
O7 Rb3 O8B 122.38(14) 2 . ?
O7 Rb3 O8B 122.38(14) . 2 ?
O7 Rb3 O8B 57.62(14) 2 2 ?
O8B Rb3 O8B 180.0 . 2 ?
O7 Rb3 F35B 85.00(16) . 2 ?
O7 Rb3 F35B 95.00(16) 2 2 ?
O8B Rb3 F35B 107.0(2) . 2 ?
O8B Rb3 F35B 73.0(2) 2 2 ?
O7 Rb3 F35B 95.00(16) . . ?
O7 Rb3 F35B 85.00(16) 2 . ?
O8B Rb3 F35B 73.0(2) . . ?
O8B Rb3 F35B 107.0(2) 2 . ?
F35B Rb3 F35B 180.0 2 . ?
F34A Rb3 S4 105.4(4) . 2 ?
F34A Rb3 S4 74.6(4) 2 2 ?
O8A Rb3 S4 61.4(2) . 2 ?
O8A Rb3 S4 118.6(2) 2 2 ?
O7 Rb3 S4 116.79(6) . 2 ?
O7 Rb3 S4 63.21(6) 2 2 ?
O8B Rb3 S4 62.33(13) . 2 ?
O8B Rb3 S4 117.67(13) 2 2 ?
F35B Rb3 S4 95.10(11) 2 2 ?
F35B Rb3 S4 84.90(11) . 2 ?
F34A Rb3 S4 74.6(4) . . ?
F34A Rb3 S4 105.4(4) 2 . ?
O8A Rb3 S4 118.6(2) . . ?
O8A Rb3 S4 61.4(2) 2 . ?
O7 Rb3 S4 63.21(6) . . ?
O7 Rb3 S4 116.79(6) 2 . ?
O8B Rb3 S4 117.67(13) . . ?
O8B Rb3 S4 62.33(13) 2 . ?
F35B Rb3 S4 84.90(11) 2 . ?
F35B Rb3 S4 95.10(11) . . ?
S4 Rb3 S4 180.0 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.4(6) . . . . ?
B1 C1 C2 C3 -173.7(4) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C1 C2 C3 C7 176.8(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C7 C3 C4 C5 -178.1(4) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C3 C4 C5 C8 -178.8(4) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
B1 C1 C6 C5 173.9(3) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C8 C5 C6 C1 179.7(4) . . . . ?
C4 C3 C7 F1A -171.5(9) . . . . ?
C2 C3 C7 F1A 11.1(10) . . . . ?
C4 C3 C7 F2B -26.2(10) . . . . ?
C2 C3 C7 F2B 156.3(9) . . . . ?
C4 C3 C7 F2A -51.3(8) . . . . ?
C2 C3 C7 F2A 131.3(6) . . . . ?
C4 C3 C7 F3B 110.5(8) . . . . ?
C2 C3 C7 F3B -67.0(9) . . . . ?
C4 C3 C7 F3A 56.9(8) . . . . ?
C2 C3 C7 F3A -120.5(7) . . . . ?
C4 C3 C7 F1B -143.4(6) . . . . ?
C2 C3 C7 F1B 39.1(7) . . . . ?
C4 C5 C8 F4 82.9(5) . . . . ?
C6 C5 C8 F4 -97.0(4) . . . . ?
C4 C5 C8 F6 -156.1(4) . . . . ?
C6 C5 C8 F6 24.0(5) . . . . ?
C4 C5 C8 F5 -36.6(5) . . . . ?
C6 C5 C8 F5 143.5(4) . . . . ?
C14 C9 C10 C11 -0.7(5) . . . . ?
B1 C9 C10 C11 178.1(3) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C9 C10 C11 C15 179.2(3) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C15 C11 C12 C13 -178.8(3) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C11 C12 C13 C16 178.9(3) . . . . ?
C12 C13 C14 C9 0.0(6) . . . . ?
C16 C13 C14 C9 -178.8(3) . . . . ?
C10 C9 C14 C13 0.3(5) . . . . ?
B1 C9 C14 C13 -178.5(3) . . . . ?
C12 C11 C15 F9 101.9(4) . . . . ?
C10 C11 C15 F9 -76.4(4) . . . . ?
C12 C11 C15 F8 -19.6(5) . . . . ?
C10 C11 C15 F8 162.0(3) . . . . ?
C12 C11 C15 F7 -138.8(4) . . . . ?
C10 C11 C15 F7 42.8(5) . . . . ?
C12 C11 C15 Rb1 -87.9(4) . . . . ?
C10 C11 C15 Rb1 93.8(4) . . . . ?
C12 C13 C16 F10 17.1(5) . . . . ?
C14 C13 C16 F10 -164.0(3) . . . . ?
C12 C13 C16 F11 139.1(3) . . . . ?
C14 C13 C16 F11 -42.1(5) . . . . ?
C12 C13 C16 F12 -102.9(4) . . . . ?
C14 C13 C16 F12 76.0(4) . . . . ?
C22 C17 C18 C19 0.2(5) . . . . ?
B1 C17 C18 C19 -175.5(3) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C17 C18 C19 C23 177.9(3) . . . . ?
C18 C19 C20 C21 1.8(5) . . . . ?
C23 C19 C20 C21 -177.5(3) . . . . ?
C19 C20 C21 C22 -1.2(5) . . . . ?
C19 C20 C21 C24 179.8(3) . . . . ?
C20 C21 C22 C17 0.1(5) . . . . ?
C24 C21 C22 C17 179.1(3) . . . . ?
C18 C17 C22 C21 0.4(5) . . . . ?
B1 C17 C22 C21 176.2(3) . . . . ?
C20 C19 C23 F14A -64.3(19) . . . . ?
C18 C19 C23 F14A 116.4(19) . . . . ?
C20 C19 C23 F15B 80.8(13) . . . . ?
C18 C19 C23 F15B -98.5(12) . . . . ?
C20 C19 C23 F15A 58.1(14) . . . . ?
C18 C19 C23 F15A -121.2(14) . . . . ?
C20 C19 C23 F13B -154.5(14) . . . . ?
C18 C19 C23 F13B 26.2(14) . . . . ?
C20 C19 C23 F13A 173.4(14) . . . . ?
C18 C19 C23 F13A -5.9(15) . . . . ?
C20 C19 C23 F14B -36.9(11) . . . . ?
C18 C19 C23 F14B 143.8(10) . . . . ?
C20 C21 C24 F16 104.6(4) . . . . ?
C22 C21 C24 F16 -74.5(5) . . . . ?
C20 C21 C24 F17 -16.3(5) . . . . ?
C22 C21 C24 F17 164.6(3) . . . . ?
C20 C21 C24 F18 -136.0(4) . . . . ?
C22 C21 C24 F18 45.0(5) . . . . ?
C30 C25 C26 C27 -2.0(5) . . . . ?
B1 C25 C26 C27 169.1(3) . . . . ?
C25 C26 C27 C28 1.3(5) . . . . ?
C25 C26 C27 C31 -174.4(3) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C31 C27 C28 C29 175.5(3) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C27 C28 C29 C32 -176.6(3) . . . . ?
C28 C29 C30 C25 -0.6(5) . . . . ?
C32 C29 C30 C25 175.6(3) . . . . ?
C26 C25 C30 C29 1.7(5) . . . . ?
B1 C25 C30 C29 -169.2(3) . . . . ?
C26 C27 C31 F20 68.9(5) . . . . ?
C28 C27 C31 F20 -106.8(4) . . . . ?
C26 C27 C31 F21 -169.0(3) . . . . ?
C28 C27 C31 F21 15.3(5) . . . . ?
C26 C27 C31 F19 -49.5(5) . . . . ?
C28 C27 C31 F19 134.8(4) . . . . ?
C30 C29 C32 F22B -93.8(12) . . . . ?
C28 C29 C32 F22B 82.6(12) . . . . ?
C30 C29 C32 F22A -113.9(7) . . . . ?
C28 C29 C32 F22A 62.5(8) . . . . ?
C30 C29 C32 F23A 123.5(6) . . . . ?
C28 C29 C32 F23A -60.1(7) . . . . ?
C30 C29 C32 F24B 40.5(9) . . . . ?
C28 C29 C32 F24B -143.1(8) . . . . ?
C30 C29 C32 F23B 150.8(7) . . . . ?
C28 C29 C32 F23B -32.8(8) . . . . ?
C30 C29 C32 F24A -0.2(8) . . . . ?
C28 C29 C32 F24A 176.2(7) . . . . ?
C38 C33 C34 C35 0.3(5) . . . . ?
B2 C33 C34 C35 -177.2(3) . . . . ?
C33 C34 C35 C36 -0.7(5) . . . . ?
C33 C34 C35 C39 177.5(3) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C39 C35 C36 C37 -177.7(3) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C35 C36 C37 C40 179.8(3) . . . . ?
C34 C33 C38 C37 0.2(5) . . . . ?
B2 C33 C38 C37 177.7(3) . . . . ?
C36 C37 C38 C33 -0.3(5) . . . . ?
C40 C37 C38 C33 179.8(3) . . . . ?
C36 C35 C39 F26 -160.0(3) . . . . ?
C34 C35 C39 F26 21.7(5) . . . . ?
C36 C35 C39 F27 -39.3(5) . . . . ?
C34 C35 C39 F27 142.5(4) . . . . ?
C36 C35 C39 F25 79.0(5) . . . . ?
C34 C35 C39 F25 -99.3(4) . . . . ?
C36 C37 C40 F28 5.6(5) . . . . ?
C38 C37 C40 F28 -174.5(3) . . . . ?
C36 C37 C40 F30 -114.9(4) . . . . ?
C38 C37 C40 F30 64.9(4) . . . . ?
C36 C37 C40 F29 127.5(4) . . . . ?
C38 C37 C40 F29 -52.6(5) . . . . ?
C46 C41 C42 C43 -0.9(5) . . . . ?
B2 C41 C42 C43 174.3(3) . . . . ?
C41 C42 C43 C44 0.3(5) . . . . ?
C41 C42 C43 C47 -178.2(3) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
C47 C43 C44 C45 178.7(3) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
C43 C44 C45 C48 -177.6(3) . . . . ?
C44 C45 C46 C41 -0.6(5) . . . . ?
C48 C45 C46 C41 176.8(3) . . . . ?
C42 C41 C46 C45 1.1(5) . . . . ?
B2 C41 C46 C45 -173.9(3) . . . . ?
C44 C43 C47 F32 127.1(4) . . . . ?
C42 C43 C47 F32 -54.5(5) . . . . ?
C44 C43 C47 F31 6.3(5) . . . . ?
C42 C43 C47 F31 -175.2(3) . . . . ?
C44 C43 C47 F33 -113.9(4) . . . . ?
C42 C43 C47 F33 64.6(5) . . . . ?
C46 C45 C48 F36B -91.5(8) . . . . ?
C44 C45 C48 F36B 86.0(8) . . . . ?
C46 C45 C48 F34A 114.9(12) . . . . ?
C44 C45 C48 F34A -67.6(12) . . . . ?
C46 C45 C48 F35B 35.7(8) . . . . ?
C44 C45 C48 F35B -146.8(6) . . . . ?
C46 C45 C48 F36A -106.8(10) . . . . ?
C44 C45 C48 F36A 70.6(10) . . . . ?
C46 C45 C48 F34B 155.7(5) . . . . ?
C44 C45 C48 F34B -26.8(6) . . . . ?
C46 C45 C48 F35A 1.0(9) . . . . ?
C44 C45 C48 F35A 178.5(7) . . . . ?
C54 C49 C50 C51 2.1(5) . . . . ?
B2 C49 C50 C51 -174.0(3) . . . . ?
C49 C50 C51 C52 -1.9(6) . . . . ?
C49 C50 C51 C55 175.3(4) . . . . ?
C50 C51 C52 C53 0.5(6) . . . . ?
C55 C51 C52 C53 -176.8(4) . . . . ?
C51 C52 C53 C54 0.6(6) . . . . ?
C51 C52 C53 C56 -175.6(4) . . . . ?
C52 C53 C54 C49 -0.3(6) . . . . ?
C56 C53 C54 C49 175.9(3) . . . . ?
C50 C49 C54 C53 -1.0(5) . . . . ?
B2 C49 C54 C53 175.1(3) . . . . ?
C50 C51 C55 F37 31.4(6) . . . . ?
C52 C51 C55 F37 -151.3(4) . . . . ?
C50 C51 C55 F38 152.9(4) . . . . ?
C52 C51 C55 F38 -29.8(5) . . . . ?
C50 C51 C55 F39 -89.1(5) . . . . ?
C52 C51 C55 F39 88.2(5) . . . . ?
C52 C53 C56 F41 89.1(4) . . . . ?
C54 C53 C56 F41 -87.2(4) . . . . ?
C52 C53 C56 F40 -32.3(5) . . . . ?
C54 C53 C56 F40 151.5(3) . . . . ?
C52 C53 C56 F42 -152.2(4) . . . . ?
C54 C53 C56 F42 31.6(5) . . . . ?
C62 C57 C58 C59 2.9(5) . . . . ?
B2 C57 C58 C59 -172.5(3) . . . . ?
C57 C58 C59 C60 -2.1(6) . . . . ?
C57 C58 C59 C63 175.3(3) . . . . ?
C58 C59 C60 C61 0.1(5) . . . . ?
C63 C59 C60 C61 -177.3(3) . . . . ?
C59 C60 C61 C62 0.8(5) . . . . ?
C59 C60 C61 C64 -178.1(3) . . . . ?
C60 C61 C62 C57 0.2(6) . . . . ?
C64 C61 C62 C57 179.1(3) . . . . ?
C58 C57 C62 C61 -2.0(5) . . . . ?
B2 C57 C62 C61 173.5(3) . . . . ?
C60 C59 C63 F43 -122.8(4) . . . . ?
C58 C59 C63 F43 59.7(5) . . . . ?
C60 C59 C63 F45 -0.4(5) . . . . ?
C58 C59 C63 F45 -177.9(3) . . . . ?
C60 C59 C63 F44 118.3(4) . . . . ?
C58 C59 C63 F44 -59.2(5) . . . . ?
C60 C61 C64 F47 -123.6(4) . . . . ?
C62 C61 C64 F47 57.5(5) . . . . ?
C60 C61 C64 F46 -2.8(5) . . . . ?
C62 C61 C64 F46 178.3(3) . . . . ?
C60 C61 C64 F48 116.3(4) . . . . ?
C62 C61 C64 F48 -62.6(5) . . . . ?
S1 C65 C66 O1 -63.8(4) . . . . ?
Rb1 C65 C66 O1 -3.9(3) . . . . ?
O1 C67 C68 O2 -54.2(5) . . . . ?
O2 C69 C70 S2 -58.8(4) . . . . ?
S2 C71 C72 O3 -64.1(4) . . . . ?
O3 C73A C74A O4A -48(3) . . . . ?
O4A C75A C76A S1 -54.6(13) . . . . ?
O3 C73B C74B O4B -61(3) . . . . ?
O3 C73B C74B Rb1 -6(2) . . . . ?
O4B C75B C76B S1 59.0(18) . . . . ?
S3 C78 C79 O5 -73.7(4) . . . . ?
O5 C80 C81 O6 63.0(5) . . . . ?
Rb2 C80 C81 O6 30.8(3) . . . . ?
O5 C80 C81 Rb2 32.2(3) . . . . ?
S3 C77 C82 O6 -72.7(4) 2_665 . . . ?
S4 C86 C87 O7 -69.9(4) . . . . ?
Rb3 C86 C87 O7 -17.0(3) . . . . ?
O7 C88A C89A O8A 65.5(18) . . . . ?
S4 C85A C90A O8A 65.4(14) 2 . . . ?
O7 C88B C89B O8B 56.4(12) . . . . ?
S4 C85B C90B O8B -70.2(7) 2 . . . ?
C26 C25 B1 C1 158.8(3) . . . . ?
C30 C25 B1 C1 -30.9(4) . . . . ?
C26 C25 B1 C9 -80.7(4) . . . . ?
C30 C25 B1 C9 89.6(4) . . . . ?
C26 C25 B1 C17 38.3(4) . . . . ?
C30 C25 B1 C17 -151.5(3) . . . . ?
C6 C1 B1 C25 -100.3(4) . . . . ?
C2 C1 B1 C25 74.3(4) . . . . ?
C6 C1 B1 C9 141.9(3) . . . . ?
C2 C1 B1 C9 -43.5(5) . . . . ?
C6 C1 B1 C17 21.5(5) . . . . ?
C2 C1 B1 C17 -163.8(3) . . . . ?
C10 C9 B1 C25 25.4(4) . . . . ?
C14 C9 B1 C25 -155.8(3) . . . . ?
C10 C9 B1 C1 145.7(3) . . . . ?
C14 C9 B1 C1 -35.6(5) . . . . ?
C10 C9 B1 C17 -94.5(4) . . . . ?
C14 C9 B1 C17 84.3(4) . . . . ?
C18 C17 B1 C25 -146.0(3) . . . . ?
C22 C17 B1 C25 38.5(4) . . . . ?
C18 C17 B1 C1 92.4(4) . . . . ?
C22 C17 B1 C1 -83.1(4) . . . . ?
C18 C17 B1 C9 -28.9(4) . . . . ?
C22 C17 B1 C9 155.7(3) . . . . ?
C54 C49 B2 C57 135.1(3) . . . . ?
C50 C49 B2 C57 -49.1(5) . . . . ?
C54 C49 B2 C41 -103.6(4) . . . . ?
C50 C49 B2 C41 72.2(4) . . . . ?
C54 C49 B2 C33 16.2(5) . . . . ?
C50 C49 B2 C33 -168.0(3) . . . . ?
C58 C57 B2 C49 -40.1(5) . . . . ?
C62 C57 B2 C49 144.8(3) . . . . ?
C58 C57 B2 C41 -162.0(3) . . . . ?
C62 C57 B2 C41 22.9(5) . . . . ?
C58 C57 B2 C33 78.8(4) . . . . ?
C62 C57 B2 C33 -96.3(4) . . . . ?
C46 C41 B2 C49 -22.3(5) . . . . ?
C42 C41 B2 C49 162.9(3) . . . . ?
C46 C41 B2 C57 99.8(4) . . . . ?
C42 C41 B2 C57 -74.9(4) . . . . ?
C46 C41 B2 C33 -141.7(3) . . . . ?
C42 C41 B2 C33 43.6(4) . . . . ?
C38 C33 B2 C49 -87.9(4) . . . . ?
C34 C33 B2 C49 89.4(4) . . . . ?
C38 C33 B2 C57 151.7(3) . . . . ?
C34 C33 B2 C57 -30.9(4) . . . . ?
C38 C33 B2 C41 32.5(4) . . . . ?
C34 C33 B2 C41 -150.2(3) . . . . ?
C68 C67 O1 C66 -169.4(4) . . . . ?
C68 C67 O1 Rb1 13.2(5) . . . . ?
C65 C66 O1 C67 -171.3(4) . . . . ?
C65 C66 O1 Rb1 6.0(5) . . . . ?
C67 C68 O2 C69 -68.5(5) . . . . ?
C67 C68 O2 Rb1 64.5(4) . . . . ?
C70 C69 O2 C68 -165.6(3) . . . . ?
C70 C69 O2 Rb1 67.3(4) . . . . ?
C74B C73B O3 C72 -175.8(16) . . . . ?
C74B C73B O3 C73A -34(9) . . . . ?
C74B C73B O3 Rb1 9(3) . . . . ?
C71 C72 O3 C73B -162.0(17) . . . . ?
C71 C72 O3 C73A -171.3(15) . . . . ?
C71 C72 O3 Rb1 13.5(4) . . . . ?
C74A C73A O3 C73B 150(13) . . . . ?
C74A C73A O3 C72 -168.0(15) . . . . ?
C74A C73A O3 Rb1 8(3) . . . . ?
C73A C74A O4A C75A -71.7(16) . . . . ?
C73A C74A O4A Rb1 60.5(15) . . . . ?
C76A C75A O4A C74A -163.4(13) . . . . ?
C76A C75A O4A Rb1 70.9(11) . . . . ?
C73B C74B O4B C75B -170.9(16) . . . . ?
Rb1 C74B O4B C75B 112.2(12) . . . . ?
C73B C74B O4B Rb1 76.9(17) . . . . ?
C76B C75B O4B C74B 172.0(16) . . . . ?
C76B C75B O4B Rb1 -78.9(13) . . . . ?
C78 C79 O5 C80 179.7(3) . . . . ?
C78 C79 O5 Rb2 37.4(4) . . . . ?
C81 C80 O5 C79 167.2(3) . . . . ?
Rb2 C80 O5 C79 -145.3(4) . . . . ?
C81 C80 O5 Rb2 -47.6(4) . . . . ?
C80 C81 O6 C82 164.5(3) . . . . ?
Rb2 C81 O6 C82 -150.0(4) . . . . ?
C80 C81 O6 Rb2 -45.5(4) . . . . ?
C77 C82 O6 C81 -178.3(3) . . . . ?
C77 C82 O6 Rb2 34.4(4) . . . . ?
C89B C88B O7 C87 164.0(7) . . . . ?
C89B C88B O7 C88A -45(4) . . . . ?
C89B C88B O7 Rb3 -36.8(13) . . . . ?
C86 C87 O7 C88B -173.5(8) . . . . ?
C86 C87 O7 C88A 177.4(9) . . . . ?
C86 C87 O7 Rb3 27.3(5) . . . . ?
C89A C88A O7 C88B 146(5) . . . . ?
C89A C88A O7 C87 179.1(11) . . . . ?
C89A C88A O7 Rb3 -26.8(15) . . . . ?
C88A C89A O8A C90A 162.3(13) . . . . ?
C88A C89A O8A Rb3 -61.8(14) . . . . ?
C85A C90A O8A C89A 70.3(16) . . . . ?
C85A C90A O8A Rb3 -58.3(14) . . . . ?
C88B C89B O8B C90B 162.9(8) . . . . ?
C88B C89B O8B Rb3 -49.1(10) . . . . ?
C85B C90B O8B C89B 175.5(8) . . . . ?
C85B C90B O8B Rb3 30.7(8) . . . . ?
F9 C15 F7 Rb1 -121.1(2) . . . . ?
F8 C15 F7 Rb1 -7.9(3) . . . . ?
C11 C15 F7 Rb1 116.0(3) . . . . ?
F9 C15 F8 Rb1 119.5(3) . . . . ?
F7 C15 F8 Rb1 6.6(3) . . . . ?
C11 C15 F8 Rb1 -115.9(3) . . . . ?
F22B C32 F23A Rb2 170.3(12) . . . . ?
F22A C32 F23A Rb2 -168.9(8) . . . . ?
F24B C32 F23A Rb2 58.9(10) . . . . ?
F23B C32 F23A Rb2 -125(2) . . . . ?
F24A C32 F23A Rb2 82.7(10) . . . . ?
C29 C32 F23A Rb2 -45.2(9) . . . . ?
F22B C32 F23B Rb2 158.6(10) . . . . ?
F22A C32 F23B Rb2 174.5(7) . . . . ?
F23A C32 F23B Rb2 35.5(16) . . . . ?
F24B C32 F23B Rb2 39.7(9) . . . . ?
F24A C32 F23B Rb2 70.7(10) . . . . ?
C29 C32 F23B Rb2 -74.9(6) . . . . ?
F22B C32 F24B Rb2 -145.2(10) . . . . ?
F22A C32 F24B Rb2 -136.1(10) . . . . ?
F23A C32 F24B Rb2 -34.3(5) . . . . ?
F23B C32 F24B Rb2 -36.2(7) . . . . ?
F24A C32 F24B Rb2 -175.6(10) . . . . ?
C29 C32 F24B Rb2 78.3(4) . . . . ?
F36B C48 F34A Rb3 155.5(11) . . . . ?
F35B C48 F34A Rb3 52.6(16) . . . . ?
F36A C48 F34A Rb3 166.9(13) . . . . ?
F34B C48 F34A Rb3 -143.2(18) . . . . ?
F35A C48 F34A Rb3 68.1(15) . . . . ?
C45 C48 F34A Rb3 -54.3(18) . . . . ?
F36B C48 F34B Rb3 150.9(7) . . . . ?
F34A C48 F34B Rb3 18.7(8) . . . . ?
F35B C48 F34B Rb3 34.3(6) . . . . ?
F36A C48 F34B Rb3 154.3(9) . . . . ?
F35A C48 F34B Rb3 60.3(8) . . . . ?
C45 C48 F34B Rb3 -89.5(3) . . . . ?
F36B C48 F35B Rb3 -147.4(7) . . . . ?
F34A C48 F35B Rb3 -27.3(6) . . . . ?
F36A C48 F35B Rb3 -134.4(12) . . . . ?
F34B C48 F35B Rb3 -37.3(5) . . . . ?
F35A C48 F35B Rb3 -177.1(18) . . . . ?
C45 C48 F35B Rb3 84.7(5) . . . . ?
F38 C55 F37 Rb1 69.4(6) . . . . ?
F39 C55 F37 Rb1 -42.5(6) . . . . ?
C51 C55 F37 Rb1 -165.5(3) . . . . ?
F43 C63 F44 Rb1 22.4(3) . . . 2_656 ?
F45 C63 F44 Rb1 -90.1(3) . . . 2_656 ?
C59 C63 F44 Rb1 146.7(2) . . . 2_656 ?
C75B C76B S1 C65 -101.6(15) . . . . ?
C75B C76B S1 C76A -86(5) . . . . ?
C75B C76B S1 Rb1 -8.7(18) . . . . ?
C66 C65 S1 C76B -177.3(7) . . . . ?
Rb1 C65 S1 C76B 108.0(6) . . . . ?
C66 C65 S1 C76A 179.6(6) . . . . ?
Rb1 C65 S1 C76A 105.0(5) . . . . ?
C66 C65 S1 Rb1 74.7(3) . . . . ?
C75A C76A S1 C76B 125(5) . . . . ?
C75A C76A S1 C65 -70.4(11) . . . . ?
C75A C76A S1 Rb1 18.5(12) . . . . ?
C72 C71 S2 C70 179.1(3) . . . . ?
C72 C71 S2 Rb1 72.1(3) . . . . ?
C69 C70 S2 C71 -70.4(4) . . . . ?
C69 C70 S2 Rb1 25.0(3) . . . . ?
C79 C78 S3 C77 156.8(3) . . . 2_665 ?
C79 C78 S3 Rb2 62.7(3) . . . . ?
C87 C86 S4 C85A 168.4(6) . . . 2 ?
Rb3 C86 S4 C85A 104.6(6) . . . 2 ?
C87 C86 S4 C85B 156.9(4) . . . 2 ?
Rb3 C86 S4 C85B 93.1(3) . . . 2 ?
C87 C86 S4 Rb3 63.8(3) . . . . ?

_refine_diff_density_max         1.954
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410986'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 B Cs F24 O4 S2'
_chemical_formula_sum            'C44 H36 B Cs F24 O4 S2'
_chemical_formula_weight         1292.57

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.974(5)
_cell_length_b                   19.582(5)
_cell_length_c                   28.567(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10055(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18507
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_F_000             5120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.950
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'

_exptl_special_details           
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_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_reflns_number            68140
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.984
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11507
_reflns_number_gt                6882
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
 Owing to rotational disorder of some CF₃ groups within the [BArF]⁻ anion,
 certain C-F bond lengths needed to be restrained using the DFIX command in
 order to retain sensible bond lengths. Additionally, owing to positional
 disorder within the macrocyclic ligand, certain C-C and C-O bond lengths also
 had to be restrained using DFIX.
 
 An isotropic thermal parameter restraint was applied to some fluorine atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+33.4561P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11507
_refine_ls_number_parameters     904
_refine_ls_number_restraints     1406
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.6995(3) 0.2581(2) 0.82743(16) 0.0258(10) Uani 1 1 d . U . . .
C2 C 0.6393(3) 0.2548(3) 0.85814(17) 0.0302(11) Uani 1 1 d . U . . .
H2 H 0.6276 0.2939 0.8763 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5959(3) 0.1969(3) 0.86332(18) 0.0310(11) Uani 1 1 d . U . . .
C4 C 0.6096(3) 0.1391(3) 0.83674(17) 0.0309(11) Uani 1 1 d . U . . .
H4 H 0.5806 0.0989 0.8405 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6666(3) 0.1418(2) 0.80468(16) 0.0264(10) Uani 1 1 d . U . . .
C6 C 0.7107(3) 0.1995(2) 0.80033(17) 0.0268(10) Uani 1 1 d . U . . .
H6 H 0.7500 0.1993 0.7781 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5359(3) 0.1954(3) 0.8994(2) 0.0489(15) Uani 1 1 d D U . . .
C8 C 0.6779(3) 0.0822(3) 0.77295(19) 0.0350(12) Uani 1 1 d . U . . .
C9 C 0.8160(3) 0.3230(2) 0.78550(16) 0.0250(10) Uani 1 1 d . U . . .
C10 C 0.8721(3) 0.2731(2) 0.78957(17) 0.0269(10) Uani 1 1 d . U . . .
H10 H 0.8707 0.2428 0.8155 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9290(3) 0.2665(2) 0.75741(17) 0.0271(10) Uani 1 1 d . U . . .
C12 C 0.9333(3) 0.3094(2) 0.71892(17) 0.0297(11) Uani 1 1 d . U . . .
H12 H 0.9720 0.3046 0.6965 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8794(3) 0.3597(2) 0.71408(17) 0.0291(10) Uani 1 1 d . U . . .
C14 C 0.8220(3) 0.3664(2) 0.74652(17) 0.0280(10) Uani 1 1 d . U . . .
H14 H 0.7860 0.4013 0.7422 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9862(3) 0.2120(3) 0.76284(19) 0.0352(12) Uani 1 1 d . U . . .
C16 C 0.8847(3) 0.4075(3) 0.67378(19) 0.0384(11) Uani 1 1 d D U . . .
C17 C 0.7948(2) 0.3375(2) 0.87591(17) 0.0246(9) Uani 1 1 d . U . . .
C18 C 0.7845(3) 0.2973(3) 0.91549(18) 0.0318(11) Uani 1 1 d . U . . .
H18 H 0.7512 0.2597 0.9139 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8215(3) 0.3104(3) 0.95762(18) 0.0367(12) Uani 1 1 d . U . . .
C20 C 0.8710(3) 0.3640(3) 0.96151(18) 0.0340(11) Uani 1 1 d . U . . .
H20 H 0.8955 0.3733 0.9903 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8840(3) 0.4038(3) 0.92235(17) 0.0300(10) Uani 1 1 d . U . . .
C22 C 0.8466(3) 0.3908(2) 0.88079(17) 0.0265(10) Uani 1 1 d . U . . .
H22 H 0.8564 0.4191 0.8545 0.032 Uiso 1 1 calc R U . . .
C23 C 0.8032(4) 0.2661(3) 0.9984(2) 0.0654(18) Uani 1 1 d D U . . .
C24 C 0.9358(3) 0.4627(3) 0.9261(2) 0.0397(13) Uani 1 1 d . U . . .
C25 C 0.6946(3) 0.3920(2) 0.81607(16) 0.0251(10) Uani 1 1 d . U . . .
C26 C 0.6867(3) 0.4479(2) 0.84603(17) 0.0269(10) Uani 1 1 d . U . . .
H26 H 0.7143 0.4488 0.8744 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6396(3) 0.5022(2) 0.83574(18) 0.0296(10) Uani 1 1 d . U . . .
C28 C 0.5991(3) 0.5042(2) 0.79460(18) 0.0297(11) Uani 1 1 d . U . . .
H28 H 0.5682 0.5422 0.7873 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6050(3) 0.4491(3) 0.76422(18) 0.0300(10) Uani 1 1 d . U . . .
C30 C 0.6510(3) 0.3944(2) 0.77499(18) 0.0306(11) Uani 1 1 d . U . . .
H30 H 0.6533 0.3570 0.7539 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6322(3) 0.5612(3) 0.86836(19) 0.0381(13) Uani 1 1 d . U . . .
C32 C 0.5654(3) 0.4499(3) 0.7183(2) 0.0401(13) Uani 1 1 d . U . . .
B1 B 0.7507(3) 0.3274(3) 0.82583(19) 0.0265(11) Uani 1 1 d . U . . .
C33A C 0.7408(9) -0.0631(7) 0.5427(6) 0.065(3) Uani 0.580(4) 1 d . U P A 1
H33A H 0.7353 -0.0953 0.5692 0.078 Uiso 0.580(4) 1 calc R U P A 1
H33B H 0.7561 -0.0901 0.5149 0.078 Uiso 0.580(4) 1 calc R U P A 1
C34A C 0.8028(8) -0.0128(10) 0.5544(5) 0.062(4) Uani 0.580(4) 1 d . U P A 1
H34A H 0.8494 -0.0379 0.5610 0.074 Uiso 0.580(4) 1 calc R U P A 1
H34B H 0.8117 0.0177 0.5273 0.074 Uiso 0.580(4) 1 calc R U P A 1
C35A C 0.8465(8) 0.0661(7) 0.6076(5) 0.052(3) Uani 0.580(4) 1 d . U P A 1
H35A H 0.8609 0.0988 0.5828 0.062 Uiso 0.580(4) 1 calc R U P A 1
H35B H 0.8893 0.0362 0.6149 0.062 Uiso 0.580(4) 1 calc R U P A 1
C36A C 0.8192(8) 0.1021(6) 0.6502(5) 0.055(3) Uani 0.580(4) 1 d D U P A 1
H36A H 0.7922 0.0695 0.6705 0.066 Uiso 0.580(4) 1 calc R U P A 1
H36B H 0.8622 0.1202 0.6680 0.066 Uiso 0.580(4) 1 calc R U P A 1
C37A C 0.7911(7) 0.2234(5) 0.6527(6) 0.069(3) Uani 0.580(4) 1 d D U P A 1
H37A H 0.8422 0.2343 0.6421 0.083 Uiso 0.580(4) 1 calc R U P A 1
H37B H 0.7894 0.2262 0.6873 0.083 Uiso 0.580(4) 1 calc R U P A 1
C38A C 0.7349(7) 0.2734(6) 0.6310(5) 0.068(3) Uani 0.580(4) 1 d D U P A 1
H38A H 0.7296 0.2639 0.5971 0.081 Uiso 0.580(4) 1 calc R U P A 1
H38B H 0.7528 0.3208 0.6347 0.081 Uiso 0.580(4) 1 calc R U P A 1
C39A C 0.5885(10) 0.3142(8) 0.6206(5) 0.074(4) Uani 0.580(4) 1 d D U P A 1
H39A H 0.5387 0.3185 0.6351 0.089 Uiso 0.580(4) 1 calc R U P A 1
H39B H 0.6100 0.3606 0.6188 0.089 Uiso 0.580(4) 1 calc R U P A 1
C40A C 0.5778(13) 0.2881(7) 0.5706(5) 0.087(4) Uani 0.580(4) 1 d D U P A 1
H40A H 0.5448 0.3190 0.5527 0.104 Uiso 0.580(4) 1 calc R U P A 1
H40B H 0.6262 0.2846 0.5542 0.104 Uiso 0.580(4) 1 calc R U P A 1
C41A C 0.5045(9) 0.2002(9) 0.5359(5) 0.105(4) Uani 0.580(4) 1 d D U P A 1
H41A H 0.4789 0.2404 0.5225 0.126 Uiso 0.580(4) 1 calc R U P A 1
H41B H 0.4653 0.1687 0.5472 0.126 Uiso 0.580(4) 1 calc R U P A 1
C42A C 0.5443(10) 0.1651(7) 0.4967(5) 0.094(4) Uani 0.580(4) 1 d D U P A 1
H42A H 0.5087 0.1512 0.4721 0.113 Uiso 0.580(4) 1 calc R U P A 1
H42B H 0.5818 0.1959 0.4826 0.113 Uiso 0.580(4) 1 calc R U P A 1
C43A C 0.6154(9) 0.0832(8) 0.4760(5) 0.093(4) Uani 0.580(4) 1 d D U P A 1
H43A H 0.6309 0.1216 0.4557 0.112 Uiso 0.580(4) 1 calc R U P A 1
H43B H 0.5817 0.0532 0.4579 0.112 Uiso 0.580(4) 1 calc R U P A 1
C44A C 0.6832(8) 0.0432(8) 0.4923(4) 0.086(4) Uani 0.580(4) 1 d D U P A 1
H44A H 0.7178 0.0738 0.5092 0.103 Uiso 0.580(4) 1 calc R U P A 1
H44B H 0.7097 0.0239 0.4649 0.103 Uiso 0.580(4) 1 calc R U P A 1
O1A O 0.7821(4) 0.0267(4) 0.5941(2) 0.0409(15) Uani 0.580(4) 1 d . U P A 1
O2A O 0.7702(5) 0.1579(4) 0.6375(4) 0.064(2) Uani 0.580(4) 1 d D U P A 1
O3A O 0.5449(7) 0.2230(5) 0.5760(4) 0.085(3) Uani 0.580(4) 1 d D U P A 1
O4A O 0.5787(7) 0.1080(5) 0.5160(3) 0.075(3) Uani 0.580(4) 1 d D U P A 1
S1A S 0.6522(2) -0.02530(18) 0.53090(15) 0.0591(10) Uani 0.580(4) 1 d . U P A 1
S2A S 0.6467(2) 0.26340(16) 0.65959(11) 0.0589(9) Uani 0.580(4) 1 d . U P A 1
C33B C 0.8369(15) 0.0890(14) 0.6199(10) 0.090(5) Uani 0.420(4) 1 d D U P A 2
H33C H 0.8423 0.0423 0.6327 0.108 Uiso 0.420(4) 1 calc R U P A 2
H33D H 0.8873 0.1026 0.6095 0.108 Uiso 0.420(4) 1 calc R U P A 2
C34B C 0.8211(14) 0.1334(13) 0.6620(9) 0.110(6) Uani 0.420(4) 1 d D U P A 2
H34C H 0.8288 0.1063 0.6908 0.133 Uiso 0.420(4) 1 calc R U P A 2
H34D H 0.8570 0.1718 0.6624 0.133 Uiso 0.420(4) 1 calc R U P A 2
C35B C 0.7620(11) 0.2306(8) 0.6607(10) 0.095(5) Uani 0.420(4) 1 d D U P A 2
H35C H 0.7957 0.2402 0.6340 0.114 Uiso 0.420(4) 1 calc R U P A 2
H35D H 0.7883 0.2437 0.6897 0.114 Uiso 0.420(4) 1 calc R U P A 2
C36B C 0.6934(10) 0.2746(9) 0.6558(6) 0.073(4) Uani 0.420(4) 1 d D U P A 2
H36C H 0.6600 0.2670 0.6828 0.088 Uiso 0.420(4) 1 calc R U P A 2
H36D H 0.7079 0.3234 0.6554 0.088 Uiso 0.420(4) 1 calc R U P A 2
C37B C 0.5975(12) 0.3036(9) 0.6002(8) 0.074(5) Uani 0.420(4) 1 d D U P A 2
H37C H 0.6185 0.3489 0.5925 0.089 Uiso 0.420(4) 1 calc R U P A 2
H37D H 0.5620 0.3092 0.6265 0.089 Uiso 0.420(4) 1 calc R U P A 2
C38B C 0.5570(15) 0.2734(12) 0.5570(7) 0.064(4) Uani 0.420(4) 1 d D U P A 2
H38C H 0.5943 0.2528 0.5358 0.077 Uiso 0.420(4) 1 calc R U P A 2
H38D H 0.5321 0.3109 0.5398 0.077 Uiso 0.420(4) 1 calc R U P A 2
C39B C 0.4760(9) 0.1749(8) 0.5160(5) 0.054(3) Uani 0.420(4) 1 d D U P A 2
H39C H 0.4316 0.1455 0.5198 0.065 Uiso 0.420(4) 1 calc R U P A 2
H39D H 0.4613 0.2123 0.4946 0.065 Uiso 0.420(4) 1 calc R U P A 2
C40B C 0.5331(12) 0.1324(8) 0.4899(6) 0.079(4) Uani 0.420(4) 1 d D U P A 2
H40C H 0.5130 0.1165 0.4595 0.094 Uiso 0.420(4) 1 calc R U P A 2
H40D H 0.5790 0.1590 0.4842 0.094 Uiso 0.420(4) 1 calc R U P A 2
C41B C 0.5846(13) 0.0278(8) 0.4911(5) 0.075(4) Uani 0.420(4) 1 d D U P A 2
H41C H 0.6305 0.0475 0.4775 0.090 Uiso 0.420(4) 1 calc R U P A 2
H41D H 0.5520 0.0124 0.4652 0.090 Uiso 0.420(4) 1 calc R U P A 2
C42B C 0.6034(14) -0.0319(8) 0.5236(6) 0.074(4) Uani 0.420(4) 1 d D U P A 2
H42C H 0.5586 -0.0436 0.5420 0.089 Uiso 0.420(4) 1 calc R U P A 2
H42D H 0.6164 -0.0721 0.5043 0.089 Uiso 0.420(4) 1 calc R U P A 2
C43B C 0.7345(14) -0.0329(12) 0.5365(9) 0.082(5) Uani 0.420(4) 1 d D U P A 2
H43C H 0.7428 -0.0068 0.5073 0.098 Uiso 0.420(4) 1 calc R U P A 2
H43D H 0.7385 -0.0822 0.5293 0.098 Uiso 0.420(4) 1 calc R U P A 2
C44B C 0.7923(13) -0.0127(13) 0.5736(8) 0.068(5) Uani 0.420(4) 1 d D U P A 2
H44C H 0.8420 -0.0305 0.5650 0.082 Uiso 0.420(4) 1 calc R U P A 2
H44D H 0.7783 -0.0311 0.6046 0.082 Uiso 0.420(4) 1 calc R U P A 2
O1B O 0.7477(7) 0.1601(7) 0.6620(4) 0.067(3) Uani 0.420(4) 1 d D U P A 2
O2B O 0.6552(8) 0.2578(5) 0.6131(4) 0.079(3) Uani 0.420(4) 1 d D U P A 2
O3B O 0.5470(7) 0.0774(7) 0.5197(5) 0.059(3) Uani 0.420(4) 1 d D U P A 2
O4B O 0.6633(9) -0.0181(7) 0.5549(5) 0.071(3) Uani 0.420(4) 1 d . U P A 2
S1B S 0.7928(3) 0.0796(2) 0.57457(19) 0.0725(16) Uani 0.420(4) 1 d . U P A 2
S2B S 0.4925(3) 0.2131(2) 0.57111(15) 0.0478(11) Uani 0.420(4) 1 d . U P A 2
F1 F 0.5626(3) 0.1914(3) 0.94305(15) 0.0973(16) Uani 1 1 d . U . . .
F2 F 0.4947(2) 0.2507(2) 0.89938(15) 0.0764(13) Uani 1 1 d D U . . .
F3 F 0.4936(3) 0.1407(2) 0.8984(2) 0.0964(17) Uani 1 1 d . U . . .
F4 F 0.74818(19) 0.07555(16) 0.75825(13) 0.0505(9) Uani 1 1 d . U . . .
F5 F 0.63633(19) 0.08702(17) 0.73371(11) 0.0505(8) Uani 1 1 d . U . . .
F6 F 0.6596(2) 0.02284(15) 0.79229(12) 0.0546(9) Uani 1 1 d . U . . .
F7 F 1.05348(15) 0.23213(15) 0.74878(11) 0.0397(7) Uani 1 1 d . U . . .
F8 F 0.99341(19) 0.1898(2) 0.80685(12) 0.0615(11) Uani 1 1 d . U . . .
F9 F 0.96986(19) 0.15609(15) 0.73720(14) 0.0544(9) Uani 1 1 d . U . . .
F10A F 0.8220(3) 0.4421(3) 0.6655(2) 0.0533(16) Uani 0.862(9) 1 d . U P B 1
F11A F 0.9018(5) 0.3776(3) 0.63399(16) 0.083(2) Uani 0.862(9) 1 d . U P B 1
F12A F 0.9347(3) 0.4573(3) 0.68048(19) 0.070(2) Uani 0.862(9) 1 d . U P B 1
F13A F 0.7897(13) 0.2005(5) 0.9901(7) 0.080(4) Uani 0.55(4) 1 d D U P C 1
F14A F 0.7389(6) 0.2926(12) 1.0187(4) 0.070(4) Uani 0.55(4) 1 d D U P C 1
F15A F 0.8560(17) 0.270(3) 1.0333(14) 0.061(6) Uani 0.55(4) 1 d . U P C 1
F10B F 0.9508(14) 0.4077(17) 0.6544(10) 0.050(6) Uani 0.138(9) 1 d . U P B 2
F11B F 0.840(2) 0.4618(15) 0.676(2) 0.069(8) Uani 0.138(9) 1 d D U P B 2
F12B F 0.8490(17) 0.3778(13) 0.6377(7) 0.050(6) Uani 0.138(9) 1 d D U P B 2
F13B F 0.8204(17) 0.2002(5) 0.9859(8) 0.079(5) Uani 0.45(4) 1 d D U P C 2
F14B F 0.7330(6) 0.2617(16) 1.0122(7) 0.085(4) Uani 0.45(4) 1 d D U P C 2
F15B F 0.8449(19) 0.277(3) 1.0348(16) 0.053(5) Uani 0.45(4) 1 d . U P C 2
F16 F 0.9668(2) 0.4804(2) 0.88566(13) 0.0685(12) Uani 1 1 d . U . . .
F17 F 0.9919(2) 0.4522(2) 0.95566(15) 0.0773(13) Uani 1 1 d . U . . .
F18 F 0.9024(2) 0.51863(19) 0.94142(19) 0.0869(15) Uani 1 1 d . U . . .
F19 F 0.6810(3) 0.5610(2) 0.90296(15) 0.0844(15) Uani 1 1 d . U . . .
F20 F 0.5661(2) 0.5626(2) 0.88936(16) 0.0760(13) Uani 1 1 d . U . . .
F21 F 0.6402(3) 0.62093(17) 0.84813(14) 0.0743(13) Uani 1 1 d . U . . .
F22 F 0.5224(3) 0.5042(2) 0.71252(16) 0.0925(16) Uani 1 1 d . U . . .
F23 F 0.5249(2) 0.3950(2) 0.71085(13) 0.0705(12) Uani 1 1 d . U . . .
F24 F 0.6120(2) 0.4525(2) 0.68201(12) 0.0628(10) Uani 1 1 d . U . . .
Cs1 Cs 0.61565(2) 0.09572(2) 0.62138(2) 0.03757(11) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.394(7) . ?
C1 C6 1.399(6) . ?
C1 B1 1.638(7) . ?
C2 C3 1.385(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(7) . ?
C3 C7 1.492(8) . ?
C4 C5 1.375(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(7) . ?
C5 C8 1.492(7) . ?
C6 H6 0.9500 . ?
C7 F2 1.311(6) . ?
C7 F3 1.314(7) . ?
C7 F1 1.339(8) . ?
C8 F6 1.328(6) . ?
C8 F4 1.338(6) . ?
C8 F5 1.350(6) . ?
C9 C14 1.405(7) . ?
C9 C10 1.409(6) . ?
C9 B1 1.646(7) . ?
C10 C11 1.381(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(7) . ?
C11 C15 1.491(7) . ?
C12 C13 1.388(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(7) . ?
C13 C16 1.487(7) . ?
C14 H14 0.9500 . ?
C15 F7 1.333(6) . ?
C15 F8 1.337(6) . ?
C15 F9 1.350(6) . ?
C16 F10B 1.31(3) . ?
C16 F11A 1.315(7) . ?
C16 F11B 1.332(10) . ?
C16 F10A 1.336(7) . ?
C16 F12A 1.340(7) . ?
C16 F12B 1.346(10) . ?
C17 C18 1.389(7) . ?
C17 C22 1.406(6) . ?
C17 B1 1.648(7) . ?
C18 C19 1.398(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(7) . ?
C19 C23 1.491(8) . ?
C20 C21 1.383(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(7) . ?
C21 C24 1.487(7) . ?
C22 H22 0.9500 . ?
C23 F15B 1.30(4) . ?
C23 F14B 1.323(9) . ?
C23 F13A 1.328(9) . ?
C23 F13B 1.375(9) . ?
C23 F15A 1.38(3) . ?
C23 F14A 1.392(8) . ?
C24 F18 1.323(6) . ?
C24 F16 1.329(7) . ?
C24 F17 1.330(7) . ?
C25 C26 1.396(6) . ?
C25 C30 1.412(7) . ?
C25 B1 1.643(7) . ?
C26 C27 1.392(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(7) . ?
C27 C31 1.489(7) . ?
C28 C29 1.390(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(7) . ?
C29 C32 1.493(7) . ?
C30 H30 0.9500 . ?
C31 F21 1.313(6) . ?
C31 F19 1.322(7) . ?
C31 F20 1.330(7) . ?
C32 F23 1.316(6) . ?
C32 F22 1.325(6) . ?
C32 F24 1.333(7) . ?
C33A C34A 1.52(2) . ?
C33A S1A 1.789(17) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A O1A 1.423(16) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A O1A 1.443(16) . ?
C35A C36A 1.489(17) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A O2A 1.449(9) . ?
C36A Cs1 3.753(12) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A O2A 1.406(9) . ?
C37A C38A 1.537(9) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A S2A 1.795(12) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.527(9) . ?
C39A S2A 1.824(15) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A O3A 1.414(9) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A O3A 1.428(9) . ?
C41A C42A 1.497(10) . ?
C41A Cs1 3.759(13) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A O4A 1.391(9) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A O4A 1.405(18) . ?
C43A C44A 1.521(9) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A S1A 1.824(14) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
O1A Cs1 3.374(7) . ?
O2A Cs1 3.068(9) . ?
O3A Cs1 3.083(9) . ?
O4A Cs1 3.092(9) . ?
S1A Cs1 3.568(4) . ?
S2A Cs1 3.505(3) . ?
C33B C34B 1.512(10) . ?
C33B S1B 1.53(3) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B O1B 1.42(2) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B O1B 1.406(10) . ?
C35B C36B 1.510(10) . ?
C35B Cs1 3.893(19) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B O2B 1.438(9) . ?
C36B Cs1 3.898(16) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B O2B 1.420(10) . ?
C37B C38B 1.550(10) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B S2B 1.70(2) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.517(10) . ?
C39B S2B 1.769(16) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B O3B 1.397(10) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B O3B 1.44(2) . ?
C41B C42B 1.530(10) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B O4B 1.43(2) . ?
C42B Cs1 3.755(18) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B O4B 1.41(3) . ?
C43B C44B 1.535(10) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B S1B 1.81(3) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
O1B Cs1 2.927(12) . ?
O2B Cs1 3.262(11) . ?
O3B Cs1 3.175(12) . ?
O4B Cs1 3.050(13) . ?
S1B Cs1 3.468(5) . ?
S2B Cs1 3.500(4) . ?
F5 Cs1 3.235(3) . ?
F8 Cs1 3.525(3) 6_657 ?
F10A Cs1 3.448(7) 8_765 ?
F12A Cs1 3.319(4) 8_765 ?
F11B Cs1 3.15(4) 8_765 ?
F20 Cs1 3.345(4) 3_656 ?
Cs1 F11B 3.15(4) 8_755 ?
Cs1 F12A 3.319(4) 8_755 ?
Cs1 F20 3.345(4) 3_646 ?

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
_geom_angle_publ_flag
C2 C1 C6 114.9(4) . . ?
C2 C1 B1 119.5(4) . . ?
C6 C1 B1 125.6(4) . . ?
C3 C2 C1 123.0(5) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 C7 119.5(5) . . ?
C2 C3 C7 119.8(5) . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 C8 118.4(4) . . ?
C6 C5 C8 120.4(5) . . ?
C5 C6 C1 122.5(5) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
F2 C7 F3 110.3(5) . . ?
F2 C7 F1 104.6(5) . . ?
F3 C7 F1 100.4(6) . . ?
F2 C7 C3 113.1(5) . . ?
F3 C7 C3 114.7(5) . . ?
F1 C7 C3 112.6(5) . . ?
F6 C8 F4 106.2(4) . . ?
F6 C8 F5 105.7(4) . . ?
F4 C8 F5 105.6(4) . . ?
F6 C8 C5 113.5(5) . . ?
F4 C8 C5 113.3(4) . . ?
F5 C8 C5 112.0(4) . . ?
C14 C9 C10 115.4(4) . . ?
C14 C9 B1 125.4(4) . . ?
C10 C9 B1 119.2(4) . . ?
C11 C10 C9 122.7(4) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 C15 120.6(4) . . ?
C12 C11 C15 118.6(4) . . ?
C11 C12 C13 118.0(4) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 C16 118.6(5) . . ?
C14 C13 C16 120.2(5) . . ?
C13 C14 C9 121.9(4) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
F7 C15 F8 107.0(4) . . ?
F7 C15 F9 105.9(4) . . ?
F8 C15 F9 105.5(4) . . ?
F7 C15 C11 112.5(4) . . ?
F8 C15 C11 113.4(4) . . ?
F9 C15 C11 111.9(4) . . ?
F10B C16 F11B 124(2) . . ?
F11A C16 F10A 105.7(6) . . ?
F11A C16 F12A 106.9(6) . . ?
F10A C16 F12A 102.8(5) . . ?
F10B C16 F12B 96.3(19) . . ?
F11B C16 F12B 95(3) . . ?
F10B C16 C13 112.8(12) . . ?
F11A C16 C13 113.8(5) . . ?
F11B C16 C13 115(2) . . ?
F10A C16 C13 113.7(5) . . ?
F12A C16 C13 113.0(5) . . ?
F12B C16 C13 106.8(12) . . ?
C18 C17 C22 115.3(4) . . ?
C18 C17 B1 125.1(4) . . ?
C22 C17 B1 119.6(4) . . ?
C17 C18 C19 122.3(5) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 121.0(5) . . ?
C20 C19 C23 121.4(5) . . ?
C18 C19 C23 117.5(5) . . ?
C19 C20 C21 118.1(5) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 C24 118.9(5) . . ?
C22 C21 C24 120.6(5) . . ?
C21 C22 C17 122.8(5) . . ?
C21 C22 H22 118.6 . . ?
C17 C22 H22 118.6 . . ?
F15B C23 F14B 109(2) . . ?
F15B C23 F13B 103(3) . . ?
F14B C23 F13B 103.4(10) . . ?
F13A C23 F15A 108(2) . . ?
F13A C23 F14A 106.5(8) . . ?
F15A C23 F14A 104.5(17) . . ?
F15B C23 C19 114(2) . . ?
F14B C23 C19 118.7(9) . . ?
F13A C23 C19 117.5(10) . . ?
F13B C23 C19 107.0(10) . . ?
F15A C23 C19 112.3(19) . . ?
F14A C23 C19 107.0(7) . . ?
F18 C24 F16 105.2(5) . . ?
F18 C24 F17 105.3(5) . . ?
F16 C24 F17 105.9(5) . . ?
F18 C24 C21 112.4(5) . . ?
F16 C24 C21 113.6(5) . . ?
F17 C24 C21 113.6(5) . . ?
C26 C25 C30 115.3(4) . . ?
C26 C25 B1 124.2(4) . . ?
C30 C25 B1 120.5(4) . . ?
C27 C26 C25 122.1(5) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C28 C27 C26 121.4(5) . . ?
C28 C27 C31 117.6(4) . . ?
C26 C27 C31 121.0(5) . . ?
C27 C28 C29 117.9(4) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 C32 119.1(5) . . ?
C28 C29 C32 120.3(5) . . ?
C29 C30 C25 122.7(5) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
F21 C31 F19 105.0(5) . . ?
F21 C31 F20 106.1(5) . . ?
F19 C31 F20 104.8(5) . . ?
F21 C31 C27 113.9(5) . . ?
F19 C31 C27 114.0(4) . . ?
F20 C31 C27 112.2(5) . . ?
F23 C32 F22 108.2(5) . . ?
F23 C32 F24 104.7(5) . . ?
F22 C32 F24 103.9(5) . . ?
F23 C32 C29 113.3(5) . . ?
F22 C32 C29 113.3(5) . . ?
F24 C32 C29 112.6(4) . . ?
C1 B1 C25 107.3(4) . . ?
C1 B1 C9 112.1(4) . . ?
C25 B1 C9 111.0(4) . . ?
C1 B1 C17 110.2(4) . . ?
C25 B1 C17 110.5(4) . . ?
C9 B1 C17 105.7(4) . . ?
C34A C33A S1A 115.1(11) . . ?
C34A C33A H33A 108.5 . . ?
S1A C33A H33A 108.5 . . ?
C34A C33A H33B 108.5 . . ?
S1A C33A H33B 108.5 . . ?
H33A C33A H33B 107.5 . . ?
O1A C34A C33A 109.6(11) . . ?
O1A C34A H34A 109.8 . . ?
C33A C34A H34A 109.8 . . ?
O1A C34A H34B 109.8 . . ?
C33A C34A H34B 109.8 . . ?
H34A C34A H34B 108.2 . . ?
O1A C35A C36A 102.0(10) . . ?
O1A C35A H35A 111.4 . . ?
C36A C35A H35A 111.4 . . ?
O1A C35A H35B 111.4 . . ?
C36A C35A H35B 111.4 . . ?
H35A C35A H35B 109.2 . . ?
O2A C36A C35A 110.7(10) . . ?
O2A C36A Cs1 51.5(6) . . ?
C35A C36A Cs1 97.2(7) . . ?
O2A C36A H36A 109.5 . . ?
C35A C36A H36A 109.5 . . ?
Cs1 C36A H36A 68.2 . . ?
O2A C36A H36B 109.5 . . ?
C35A C36A H36B 109.5 . . ?
Cs1 C36A H36B 152.2 . . ?
H36A C36A H36B 108.1 . . ?
O2A C37A C38A 106.3(10) . . ?
O2A C37A H37A 110.5 . . ?
C38A C37A H37A 110.5 . . ?
O2A C37A H37B 110.5 . . ?
C38A C37A H37B 110.5 . . ?
H37A C37A H37B 108.7 . . ?
C37A C38A S2A 109.1(9) . . ?
C37A C38A H38A 109.9 . . ?
S2A C38A H38A 109.9 . . ?
C37A C38A H38B 109.9 . . ?
S2A C38A H38B 109.9 . . ?
H38A C38A H38B 108.3 . . ?
C40A C39A S2A 117.4(11) . . ?
C40A C39A H39A 107.9 . . ?
S2A C39A H39A 107.9 . . ?
C40A C39A H39B 107.9 . . ?
S2A C39A H39B 107.9 . . ?
H39A C39A H39B 107.2 . . ?
O3A C40A C39A 104.6(12) . . ?
O3A C40A H40A 110.8 . . ?
C39A C40A H40A 110.8 . . ?
O3A C40A H40B 110.8 . . ?
C39A C40A H40B 110.8 . . ?
H40A C40A H40B 108.9 . . ?
O3A C41A C42A 120.1(13) . . ?
O3A C41A Cs1 51.6(6) . . ?
C42A C41A Cs1 89.0(8) . . ?
O3A C41A H41A 107.3 . . ?
C42A C41A H41A 107.3 . . ?
Cs1 C41A H41A 158.7 . . ?
O3A C41A H41B 107.3 . . ?
C42A C41A H41B 107.3 . . ?
Cs1 C41A H41B 80.2 . . ?
H41A C41A H41B 106.9 . . ?
O4A C42A C41A 106.5(12) . . ?
O4A C42A H42A 110.4 . . ?
C41A C42A H42A 110.4 . . ?
O4A C42A H42B 110.4 . . ?
C41A C42A H42B 110.4 . . ?
H42A C42A H42B 108.6 . . ?
O4A C43A C44A 107.8(11) . . ?
O4A C43A H43A 110.1 . . ?
C44A C43A H43A 110.1 . . ?
O4A C43A H43B 110.1 . . ?
C44A C43A H43B 110.1 . . ?
H43A C43A H43B 108.5 . . ?
C43A C44A S1A 108.5(10) . . ?
C43A C44A H44A 110.0 . . ?
S1A C44A H44A 110.0 . . ?
C43A C44A H44B 110.0 . . ?
S1A C44A H44B 110.0 . . ?
H44A C44A H44B 108.4 . . ?
C34A O1A C35A 107.1(9) . . ?
C34A O1A Cs1 129.3(7) . . ?
C35A O1A Cs1 115.8(7) . . ?
C37A O2A C36A 116.7(9) . . ?
C37A O2A Cs1 130.5(7) . . ?
C36A O2A Cs1 106.8(7) . . ?
C40A O3A C41A 114.1(13) . . ?
C40A O3A Cs1 127.0(10) . . ?
C41A O3A Cs1 107.1(8) . . ?
C42A O4A C43A 99.5(10) . . ?
C42A O4A Cs1 123.0(8) . . ?
C43A O4A Cs1 131.5(8) . . ?
C33A S1A C44A 98.4(8) . . ?
C33A S1A Cs1 107.6(5) . . ?
C44A S1A Cs1 90.3(4) . . ?
C38A S2A C39A 99.7(7) . . ?
C38A S2A Cs1 95.8(4) . . ?
C39A S2A Cs1 103.2(5) . . ?
C34B C33B S1B 130.2(19) . . ?
C34B C33B H33C 104.7 . . ?
S1B C33B H33C 104.7 . . ?
C34B C33B H33D 104.7 . . ?
S1B C33B H33D 104.7 . . ?
H33C C33B H33D 105.7 . . ?
O1B C34B C33B 112.7(19) . . ?
O1B C34B H34C 109.0 . . ?
C33B C34B H34C 109.0 . . ?
O1B C34B H34D 109.0 . . ?
C33B C34B H34D 109.0 . . ?
H34C C34B H34D 107.8 . . ?
O1B C35B C36B 114.5(16) . . ?
O1B C35B Cs1 38.5(8) . . ?
C36B C35B Cs1 79.0(10) . . ?
O1B C35B H35C 108.6 . . ?
C36B C35B H35C 108.6 . . ?
Cs1 C35B H35C 108.7 . . ?
O1B C35B H35D 108.6 . . ?
C36B C35B H35D 108.6 . . ?
Cs1 C35B H35D 137.8 . . ?
H35C C35B H35D 107.6 . . ?
O2B C36B C35B 109.7(16) . . ?
O2B C36B Cs1 53.8(8) . . ?
C35B C36B Cs1 78.6(10) . . ?
O2B C36B H36C 109.7 . . ?
C35B C36B H36C 109.7 . . ?
Cs1 C36B H36C 81.0 . . ?
O2B C36B H36D 109.7 . . ?
C35B C36B H36D 109.7 . . ?
Cs1 C36B H36D 163.5 . . ?
H36C C36B H36D 108.2 . . ?
O2B C37B C38B 108.0(15) . . ?
O2B C37B H37C 110.1 . . ?
C38B C37B H37C 110.1 . . ?
O2B C37B H37D 110.1 . . ?
C38B C37B H37D 110.1 . . ?
H37C C37B H37D 108.4 . . ?
C37B C38B S2B 113.3(16) . . ?
C37B C38B H38C 108.9 . . ?
S2B C38B H38C 108.9 . . ?
C37B C38B H38D 108.9 . . ?
S2B C38B H38D 108.9 . . ?
H38C C38B H38D 107.7 . . ?
C40B C39B S2B 123.8(13) . . ?
C40B C39B H39C 106.4 . . ?
S2B C39B H39C 106.4 . . ?
C40B C39B H39D 106.4 . . ?
S2B C39B H39D 106.4 . . ?
H39C C39B H39D 106.5 . . ?
O3B C40B C39B 104.1(13) . . ?
O3B C40B H40C 110.9 . . ?
C39B C40B H40C 110.9 . . ?
O3B C40B H40D 110.9 . . ?
C39B C40B H40D 110.9 . . ?
H40C C40B H40D 109.0 . . ?
O3B C41B C42B 105.9(14) . . ?
O3B C41B H41C 110.6 . . ?
C42B C41B H41C 110.6 . . ?
O3B C41B H41D 110.6 . . ?
C42B C41B H41D 110.6 . . ?
H41C C41B H41D 108.7 . . ?
O4B C42B C41B 113.8(16) . . ?
O4B C42B Cs1 50.4(8) . . ?
C41B C42B Cs1 87.5(9) . . ?
O4B C42B H42C 108.8 . . ?
C41B C42B H42C 108.8 . . ?
Cs1 C42B H42C 78.8 . . ?
O4B C42B H42D 108.8 . . ?
C41B C42B H42D 108.8 . . ?
Cs1 C42B H42D 158.5 . . ?
H42C C42B H42D 107.7 . . ?
O4B C43B C44B 108(2) . . ?
O4B C43B H43C 110.2 . . ?
C44B C43B H43C 110.2 . . ?
O4B C43B H43D 110.2 . . ?
C44B C43B H43D 110.2 . . ?
H43C C43B H43D 108.5 . . ?
C43B C44B S1B 105.8(16) . . ?
C43B C44B H44C 110.6 . . ?
S1B C44B H44C 110.6 . . ?
C43B C44B H44D 110.6 . . ?
S1B C44B H44D 110.6 . . ?
H44C C44B H44D 108.7 . . ?
C35B O1B C34B 101.0(14) . . ?
C35B O1B Cs1 124.1(11) . . ?
C34B O1B Cs1 126.6(12) . . ?
C37B O2B C36B 115.1(12) . . ?
C37B O2B Cs1 118.3(11) . . ?
C36B O2B Cs1 105.4(9) . . ?
C40B O3B C41B 104.9(12) . . ?
C40B O3B Cs1 122.8(11) . . ?
C41B O3B Cs1 114.4(9) . . ?
C43B O4B C42B 114.2(17) . . ?
C43B O4B Cs1 129.5(12) . . ?
C42B O4B Cs1 108.5(11) . . ?
C33B S1B C44B 97.8(13) . . ?
C33B S1B Cs1 98.0(11) . . ?
C44B S1B Cs1 95.3(8) . . ?
C38B S2B C39B 101.4(8) . . ?
C38B S2B Cs1 97.0(9) . . ?
C39B S2B Cs1 101.2(5) . . ?
C8 F5 Cs1 153.0(3) . . ?
C15 F8 Cs1 141.0(3) . 6_657 ?
C16 F10A Cs1 103.5(4) . 8_765 ?
C16 F12A Cs1 109.8(3) . 8_765 ?
C16 F11B Cs1 119(3) . 8_765 ?
C31 F20 Cs1 146.6(4) . 3_656 ?
O1B Cs1 O4B 109.5(4) . . ?
O2A Cs1 O3A 96.7(3) . . ?
O2A Cs1 O4A 108.0(3) . . ?
O3A Cs1 O4A 55.9(3) . . ?
O1B Cs1 F11B 87.6(6) . 8_755 ?
O4B Cs1 F11B 68.2(10) . 8_755 ?
O1B Cs1 O3B 136.6(4) . . ?
O4B Cs1 O3B 57.2(4) . . ?
F11B Cs1 O3B 117.1(8) 8_755 . ?
O1B Cs1 F5 62.4(3) . . ?
O4B Cs1 F5 123.1(3) . . ?
O2A Cs1 F5 76.6(2) . . ?
O3A Cs1 F5 120.4(2) . . ?
O4A Cs1 F5 174.0(2) . . ?
F11B Cs1 F5 55.7(9) 8_755 . ?
O3B Cs1 F5 161.1(3) . . ?
O1B Cs1 O2B 55.4(4) . . ?
O4B Cs1 O2B 127.2(4) . . ?
F11B Cs1 O2B 142.3(6) 8_755 . ?
O3B Cs1 O2B 97.4(3) . . ?
F5 Cs1 O2B 95.63(18) . . ?
O2A Cs1 F12A 119.6(2) . 8_755 ?
O3A Cs1 F12A 139.6(3) . 8_755 ?
O4A Cs1 F12A 120.0(2) . 8_755 ?
F5 Cs1 F12A 58.92(13) . 8_755 ?
O1B Cs1 F20 155.7(3) . 3_646 ?
O4B Cs1 F20 94.4(3) . 3_646 ?
O2A Cs1 F20 167.21(18) . 3_646 ?
O3A Cs1 F20 73.5(2) . 3_646 ?
O4A Cs1 F20 73.5(3) . 3_646 ?
F11B Cs1 F20 97.5(5) 8_755 3_646 ?
O3B Cs1 F20 61.0(3) . 3_646 ?
F5 Cs1 F20 101.13(10) . 3_646 ?
O2B Cs1 F20 113.3(3) . 3_646 ?
F12A Cs1 F20 67.79(11) 8_755 3_646 ?
O2A Cs1 O1A 52.5(2) . . ?
O3A Cs1 O1A 126.3(3) . . ?
O4A Cs1 O1A 89.8(3) . . ?
F5 Cs1 O1A 96.08(13) . . ?
F12A Cs1 O1A 91.84(13) 8_755 . ?
F20 Cs1 O1A 140.10(15) 3_646 . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3.0(7) . . . . ?
B1 C1 C2 C3 -176.5(5) . . . . ?
C1 C2 C3 C4 -1.6(8) . . . . ?
C1 C2 C3 C7 175.5(5) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C7 C3 C4 C5 -178.4(5) . . . . ?
C3 C4 C5 C6 2.4(7) . . . . ?
C3 C4 C5 C8 -174.8(5) . . . . ?
C4 C5 C6 C1 -0.9(7) . . . . ?
C8 C5 C6 C1 176.3(4) . . . . ?
C2 C1 C6 C5 -1.8(7) . . . . ?
B1 C1 C6 C5 177.7(4) . . . . ?
C4 C3 C7 F2 -136.6(5) . . . . ?
C2 C3 C7 F2 46.2(7) . . . . ?
C4 C3 C7 F3 -8.9(8) . . . . ?
C2 C3 C7 F3 173.9(5) . . . . ?
C4 C3 C7 F1 105.1(6) . . . . ?
C2 C3 C7 F1 -72.1(7) . . . . ?
C4 C5 C8 F6 -31.9(7) . . . . ?
C6 C5 C8 F6 150.8(5) . . . . ?
C4 C5 C8 F4 -153.2(5) . . . . ?
C6 C5 C8 F4 29.6(7) . . . . ?
C4 C5 C8 F5 87.6(6) . . . . ?
C6 C5 C8 F5 -89.6(6) . . . . ?
C14 C9 C10 C11 -0.5(7) . . . . ?
B1 C9 C10 C11 -179.5(4) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C9 C10 C11 C15 -178.9(5) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
C15 C11 C12 C13 179.6(5) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C11 C12 C13 C16 178.1(5) . . . . ?
C12 C13 C14 C9 0.1(7) . . . . ?
C16 C13 C14 C9 -178.8(5) . . . . ?
C10 C9 C14 C13 0.6(7) . . . . ?
B1 C9 C14 C13 179.5(4) . . . . ?
C10 C11 C15 F7 -144.8(5) . . . . ?
C12 C11 C15 F7 36.5(7) . . . . ?
C10 C11 C15 F8 -23.1(7) . . . . ?
C12 C11 C15 F8 158.2(5) . . . . ?
C10 C11 C15 F9 96.1(6) . . . . ?
C12 C11 C15 F9 -82.6(6) . . . . ?
C12 C13 C16 F10B -17.1(18) . . . . ?
C14 C13 C16 F10B 161.9(18) . . . . ?
C12 C13 C16 F11A 43.1(8) . . . . ?
C14 C13 C16 F11A -137.9(6) . . . . ?
C12 C13 C16 F11B -168(2) . . . . ?
C14 C13 C16 F11B 11(3) . . . . ?
C12 C13 C16 F10A 164.2(5) . . . . ?
C14 C13 C16 F10A -16.9(7) . . . . ?
C12 C13 C16 F12A -79.1(6) . . . . ?
C14 C13 C16 F12A 99.8(6) . . . . ?
C12 C13 C16 F12B 87.5(17) . . . . ?
C14 C13 C16 F12B -93.6(17) . . . . ?
C22 C17 C18 C19 1.8(7) . . . . ?
B1 C17 C18 C19 -177.2(5) . . . . ?
C17 C18 C19 C20 -0.7(8) . . . . ?
C17 C18 C19 C23 177.0(5) . . . . ?
C18 C19 C20 C21 -1.0(8) . . . . ?
C23 C19 C20 C21 -178.6(5) . . . . ?
C19 C20 C21 C22 1.5(7) . . . . ?
C19 C20 C21 C24 178.6(5) . . . . ?
C20 C21 C22 C17 -0.3(7) . . . . ?
C24 C21 C22 C17 -177.4(4) . . . . ?
C18 C17 C22 C21 -1.3(7) . . . . ?
B1 C17 C22 C21 177.8(4) . . . . ?
C20 C19 C23 F15B -9(3) . . . . ?
C18 C19 C23 F15B 174(2) . . . . ?
C20 C19 C23 F14B 121.4(17) . . . . ?
C18 C19 C23 F14B -56.3(17) . . . . ?
C20 C19 C23 F13A -145.8(13) . . . . ?
C18 C19 C23 F13A 36.5(13) . . . . ?
C20 C19 C23 F13B -122.3(14) . . . . ?
C18 C19 C23 F13B 60.0(14) . . . . ?
C20 C19 C23 F15A -19(2) . . . . ?
C18 C19 C23 F15A 163(2) . . . . ?
C20 C19 C23 F14A 94.7(11) . . . . ?
C18 C19 C23 F14A -83.0(11) . . . . ?
C20 C21 C24 F18 -85.6(6) . . . . ?
C22 C21 C24 F18 91.5(6) . . . . ?
C20 C21 C24 F16 155.0(5) . . . . ?
C22 C21 C24 F16 -27.9(7) . . . . ?
C20 C21 C24 F17 33.8(7) . . . . ?
C22 C21 C24 F17 -149.1(5) . . . . ?
C30 C25 C26 C27 -0.6(7) . . . . ?
B1 C25 C26 C27 178.6(4) . . . . ?
C25 C26 C27 C28 -1.3(7) . . . . ?
C25 C26 C27 C31 180.0(5) . . . . ?
C26 C27 C28 C29 2.0(7) . . . . ?
C31 C27 C28 C29 -179.3(5) . . . . ?
C27 C28 C29 C30 -0.8(7) . . . . ?
C27 C28 C29 C32 -177.1(5) . . . . ?
C28 C29 C30 C25 -1.1(8) . . . . ?
C32 C29 C30 C25 175.2(5) . . . . ?
C26 C25 C30 C29 1.8(7) . . . . ?
B1 C25 C30 C29 -177.4(4) . . . . ?
C28 C27 C31 F21 -49.2(7) . . . . ?
C26 C27 C31 F21 129.6(5) . . . . ?
C28 C27 C31 F19 -169.7(5) . . . . ?
C26 C27 C31 F19 9.1(7) . . . . ?
C28 C27 C31 F20 71.4(6) . . . . ?
C26 C27 C31 F20 -109.8(6) . . . . ?
C30 C29 C32 F23 55.2(7) . . . . ?
C28 C29 C32 F23 -128.5(5) . . . . ?
C30 C29 C32 F22 179.0(5) . . . . ?
C28 C29 C32 F22 -4.7(7) . . . . ?
C30 C29 C32 F24 -63.4(6) . . . . ?
C28 C29 C32 F24 112.9(5) . . . . ?
C2 C1 B1 C25 -54.8(6) . . . . ?
C6 C1 B1 C25 125.7(5) . . . . ?
C2 C1 B1 C9 -176.9(4) . . . . ?
C6 C1 B1 C9 3.6(7) . . . . ?
C2 C1 B1 C17 65.6(5) . . . . ?
C6 C1 B1 C17 -113.9(5) . . . . ?
C26 C25 B1 C1 120.9(5) . . . . ?
C30 C25 B1 C1 -59.9(6) . . . . ?
C26 C25 B1 C9 -116.2(5) . . . . ?
C30 C25 B1 C9 63.0(6) . . . . ?
C26 C25 B1 C17 0.8(6) . . . . ?
C30 C25 B1 C17 179.9(4) . . . . ?
C14 C9 B1 C1 117.4(5) . . . . ?
C10 C9 B1 C1 -63.7(6) . . . . ?
C14 C9 B1 C25 -2.6(7) . . . . ?
C10 C9 B1 C25 176.2(4) . . . . ?
C14 C9 B1 C17 -122.5(5) . . . . ?
C10 C9 B1 C17 56.4(5) . . . . ?
C18 C17 B1 C1 -6.1(6) . . . . ?
C22 C17 B1 C1 174.9(4) . . . . ?
C18 C17 B1 C25 112.3(5) . . . . ?
C22 C17 B1 C25 -66.7(5) . . . . ?
C18 C17 B1 C9 -127.5(5) . . . . ?
C22 C17 B1 C9 53.5(5) . . . . ?
S1A C33A C34A O1A 58.2(18) . . . . ?
O1A C35A C36A O2A -75.7(13) . . . . ?
O1A C35A C36A Cs1 -24.3(9) . . . . ?
O2A C37A C38A S2A 71.6(13) . . . . ?
S2A C39A C40A O3A 60(2) . . . . ?
O3A C41A C42A O4A 58(2) . . . . ?
Cs1 C41A C42A O4A 15.1(13) . . . . ?
O4A C43A C44A S1A 58.1(14) . . . . ?
C33A C34A O1A C35A 171.8(13) . . . . ?
C33A C34A O1A Cs1 -41.0(19) . . . . ?
C36A C35A O1A C34A -177.5(11) . . . . ?
C36A C35A O1A Cs1 30.3(11) . . . . ?
C38A C37A O2A C36A 174.6(12) . . . . ?
C38A C37A O2A Cs1 -36.5(17) . . . . ?
C35A C36A O2A C37A -121.7(13) . . . . ?
Cs1 C36A O2A C37A 155.7(14) . . . . ?
C35A C36A O2A Cs1 82.6(12) . . . . ?
C39A C40A O3A C41A 157.2(14) . . . . ?
C39A C40A O3A Cs1 -65.1(18) . . . . ?
C42A C41A O3A C40A 84.7(19) . . . . ?
Cs1 C41A O3A C40A 145.8(15) . . . . ?
C42A C41A O3A Cs1 -61.0(17) . . . . ?
C41A C42A O4A C43A -177.6(14) . . . . ?
C41A C42A O4A Cs1 -22.1(18) . . . . ?
C44A C43A O4A C42A 153.4(13) . . . . ?
C44A C43A O4A Cs1 1.2(19) . . . . ?
C34A C33A S1A C44A 45.5(14) . . . . ?
C34A C33A S1A Cs1 -47.6(14) . . . . ?
C43A C44A S1A C33A 178.7(10) . . . . ?
C43A C44A S1A Cs1 -73.5(9) . . . . ?
C37A C38A S2A C39A -169.5(9) . . . . ?
C37A C38A S2A Cs1 -64.9(9) . . . . ?
C40A C39A S2A C38A 65.9(16) . . . . ?
C40A C39A S2A Cs1 -32.4(16) . . . . ?
S1B C33B C34B O1B 13(4) . . . . ?
O1B C35B C36B O2B -60(3) . . . . ?
Cs1 C35B C36B O2B -44.6(14) . . . . ?
O1B C35B C36B Cs1 -15.4(18) . . . . ?
O2B C37B C38B S2B 82(2) . . . . ?
S2B C39B C40B O3B 61.7(19) . . . . ?
O3B C41B C42B O4B -74(2) . . . . ?
O3B C41B C42B Cs1 -29.9(14) . . . . ?
O4B C43B C44B S1B -72(2) . . . . ?
C36B C35B O1B C34B 175(2) . . . . ?
Cs1 C35B O1B C34B 149.8(19) . . . . ?
C36B C35B O1B Cs1 25(3) . . . . ?
C33B C34B O1B C35B -119(3) . . . . ?
C33B C34B O1B Cs1 30(3) . . . . ?
C38B C37B O2B C36B -173.6(18) . . . . ?
C38B C37B O2B Cs1 -48(2) . . . . ?
C35B C36B O2B C37B -169.3(19) . . . . ?
Cs1 C36B O2B C37B 132.2(19) . . . . ?
C35B C36B O2B Cs1 58.5(17) . . . . ?
C39B C40B O3B C41B 164.9(15) . . . . ?
C39B C40B O3B Cs1 -62.2(18) . . . . ?
C42B C41B O3B C40B 177.7(17) . . . . ?
C42B C41B O3B Cs1 40.3(18) . . . . ?
C44B C43B O4B C42B 177.7(17) . . . . ?
C44B C43B O4B Cs1 33(3) . . . . ?
C41B C42B O4B C43B -88(2) . . . . ?
Cs1 C42B O4B C43B -152.4(19) . . . . ?
C41B C42B O4B Cs1 64.7(19) . . . . ?
C34B C33B S1B C44B -131(3) . . . . ?
C34B C33B S1B Cs1 -35(3) . . . . ?
C43B C44B S1B C33B 167(2) . . . . ?
C43B C44B S1B Cs1 68.1(18) . . . . ?
C37B C38B S2B C39B -165.4(17) . . . . ?
C37B C38B S2B Cs1 -62.5(19) . . . . ?
C40B C39B S2B C38B 67.9(16) . . . . ?
C40B C39B S2B Cs1 -31.7(13) . . . . ?
F6 C8 F5 Cs1 -115.7(6) . . . . ?
F4 C8 F5 Cs1 -3.4(8) . . . . ?
C5 C8 F5 Cs1 120.3(6) . . . . ?
F7 C15 F8 Cs1 -39.7(7) . . . 6_657 ?
F9 C15 F8 Cs1 72.7(6) . . . 6_657 ?
C11 C15 F8 Cs1 -164.4(3) . . . 6_657 ?
F10B C16 F10A Cs1 -30(2) . . . 8_765 ?
F11A C16 F10A Cs1 -85.9(5) . . . 8_765 ?
F11B C16 F10A Cs1 49(6) . . . 8_765 ?
F12A C16 F10A Cs1 26.0(5) . . . 8_765 ?
F12B C16 F10A Cs1 -110.7(12) . . . 8_765 ?
C13 C16 F10A Cs1 148.5(4) . . . 8_765 ?
F10B C16 F12A Cs1 105.9(14) . . . 8_765 ?
F11A C16 F12A Cs1 82.9(5) . . . 8_765 ?
F11B C16 F12A Cs1 -38(2) . . . 8_765 ?
F10A C16 F12A Cs1 -28.1(5) . . . 8_765 ?
F12B C16 F12A Cs1 48(2) . . . 8_765 ?
C13 C16 F12A Cs1 -151.1(4) . . . 8_765 ?
F10B C16 F11B Cs1 8(4) . . . 8_765 ?
F11A C16 F11B Cs1 -59(3) . . . 8_765 ?
F10A C16 F11B Cs1 -113(7) . . . 8_765 ?
F12A C16 F11B Cs1 44(2) . . . 8_765 ?
F12B C16 F11B Cs1 -94(3) . . . 8_765 ?
C13 C16 F11B Cs1 154.8(16) . . . 8_765 ?
F21 C31 F20 Cs1 50.4(8) . . . 3_656 ?
F19 C31 F20 Cs1 161.2(4) . . . 3_656 ?
C27 C31 F20 Cs1 -74.6(7) . . . 3_656 ?

_refine_diff_density_max         1.273
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410987'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C12 H24 Li O2 S4'
_chemical_formula_sum            'C44 H36 B F24 Li O2 S4'
_chemical_formula_weight         1198.72

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'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.596(4)
_cell_length_b                   19.366(5)
_cell_length_c                   23.794(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.056(5)
_cell_angle_gamma                90
_cell_volume                     7637(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12638
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             3624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.312
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_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_reflns_number            42404
_diffrn_reflns_av_unetI/netI     0.1349
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.921
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.913
_reflns_number_total             28887
_reflns_number_gt                17853
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_max     0.847
_reflns_Friedel_fraction_full    0.837

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
 An isotropic thermal parameter restraint was applied to some fluorine atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1075P)²+0.7535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5673 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.07(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         28887
_refine_ls_number_parameters     2109
_refine_ls_number_restraints     2332
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.2338
_refine_ls_wR_factor_gt          0.1913
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5037(5) 0.0192(4) 1.0440(4) 0.0190(18) Uani 1 1 d . U . . .
C2 C 0.4994(5) 0.0578(4) 1.0922(4) 0.0197(19) Uani 1 1 d . U . . .
H2 H 0.4481 0.0744 1.1020 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5667(5) 0.0738(4) 1.1275(4) 0.0221(19) Uani 1 1 d . U . . .
C4 C 0.6429(5) 0.0511(5) 1.1146(5) 0.028(2) Uani 1 1 d . U . . .
H4 H 0.6893 0.0621 1.1381 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6491(5) 0.0114(5) 1.0658(5) 0.028(2) Uani 1 1 d . U . . .
C6 C 0.5816(5) -0.0059(5) 1.0315(4) 0.024(2) Uani 1 1 d . U . . .
H6 H 0.5874 -0.0346 0.9995 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5573(6) 0.1157(5) 1.1801(5) 0.035(2) Uani 1 1 d . U . . .
C8 C 0.7312(6) -0.0130(6) 1.0507(6) 0.042(3) Uani 1 1 d . U . . .
C9 C 0.3510(5) 0.0556(4) 1.0059(4) 0.0182(19) Uani 1 1 d . U . . .
C10 C 0.2697(5) 0.0368(4) 0.9963(4) 0.0173(19) Uani 1 1 d . U . . .
H10 H 0.2562 -0.0108 0.9930 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2084(5) 0.0855(5) 0.9917(5) 0.028(2) Uani 1 1 d . U . . .
C12 C 0.2247(6) 0.1554(5) 0.9986(5) 0.031(2) Uani 1 1 d . U . . .
H12 H 0.1822 0.1883 0.9969 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3044(6) 0.1764(5) 1.0082(5) 0.028(2) Uani 1 1 d . U . . .
C14 C 0.3661(5) 0.1272(5) 1.0121(4) 0.022(2) Uani 1 1 d . U . . .
H14 H 0.4202 0.1423 1.0191 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1222(6) 0.0650(6) 0.9786(6) 0.038(3) Uani 1 1 d . U . . .
C16 C 0.3215(7) 0.2517(6) 1.0146(6) 0.043(3) Uani 1 1 d . U . . .
C17 C 0.4438(5) 0.0038(4) 0.9354(4) 0.0213(19) Uani 1 1 d . U . . .
C18 C 0.3882(5) -0.0228(5) 0.8942(5) 0.024(2) Uani 1 1 d . U . . .
H18 H 0.3435 -0.0486 0.9061 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3959(6) -0.0129(5) 0.8371(5) 0.027(2) Uani 1 1 d . U . . .
C20 C 0.4595(6) 0.0238(5) 0.8173(5) 0.028(2) Uani 1 1 d . U . . .
H20 H 0.4647 0.0307 0.7781 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5163(6) 0.0506(5) 0.8573(4) 0.027(2) Uani 1 1 d . U . . .
C22 C 0.5086(5) 0.0416(5) 0.9144(5) 0.024(2) Uani 1 1 d . U . . .
H22 H 0.5479 0.0612 0.9402 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3322(6) -0.0437(6) 0.7963(5) 0.034(2) Uani 1 1 d . U . . .
C24 C 0.5891(7) 0.0894(6) 0.8378(5) 0.037(3) Uani 1 1 d . U . . .
C25 C 0.3958(5) -0.0783(4) 1.0221(4) 0.0195(19) Uani 1 1 d . U . . .
C26 C 0.4101(5) -0.1393(4) 0.9924(4) 0.020(2) Uani 1 1 d . U . . .
H26 H 0.4377 -0.1367 0.9585 0.024 Uiso 1 1 calc R U . . .
C27 C 0.3848(5) -0.2039(4) 1.0113(5) 0.024(2) Uani 1 1 d . U . . .
C28 C 0.3480(5) -0.2099(5) 1.0623(4) 0.026(2) Uani 1 1 d . U . . .
H28 H 0.3331 -0.2539 1.0759 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3333(5) -0.1503(4) 1.0930(5) 0.024(2) Uani 1 1 d . U . . .
C30 C 0.3570(5) -0.0857(4) 1.0720(4) 0.021(2) Uani 1 1 d . U . . .
H30 H 0.3459 -0.0454 1.0930 0.025 Uiso 1 1 calc R U . . .
C31 C 0.3991(6) -0.2678(5) 0.9785(5) 0.035(2) Uani 1 1 d . U . . .
C32 C 0.2947(7) -0.1552(5) 1.1481(5) 0.036(3) Uani 1 1 d . U . . .
C33 C 0.8762(5) 0.5002(4) 0.7256(4) 0.0214(19) Uani 1 1 d . U . . .
C34 C 0.9279(6) 0.4730(5) 0.7683(5) 0.027(2) Uani 1 1 d . U . . .
H34 H 0.9743 0.4485 0.7578 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9151(7) 0.4798(5) 0.8249(5) 0.040(3) Uani 1 1 d . U . . .
C36 C 0.8471(7) 0.5139(5) 0.8427(5) 0.037(3) Uani 1 1 d . U . . .
H36 H 0.8367 0.5175 0.8815 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7944(6) 0.5429(5) 0.8009(5) 0.028(2) Uani 1 1 d . U . . .
C38 C 0.8090(5) 0.5359(4) 0.7448(4) 0.021(2) Uani 1 1 d . U . . .
H38 H 0.7720 0.5561 0.7177 0.025 Uiso 1 1 calc R U . . .
C39 C 0.9766(10) 0.4473(8) 0.8668(6) 0.065(4) Uani 1 1 d . U . . .
C40 C 0.7205(7) 0.5798(5) 0.8176(5) 0.038(3) Uani 1 1 d . U . . .
C41 C 0.9261(5) 0.4140(4) 0.6436(4) 0.0195(19) Uani 1 1 d . U . . .
C42 C 0.9107(5) 0.3563(4) 0.6770(4) 0.0184(19) Uani 1 1 d . U . . .
H42 H 0.8840 0.3629 0.7110 0.022 Uiso 1 1 calc R U . . .
C43 C 0.9332(5) 0.2895(4) 0.6622(4) 0.0215(19) Uani 1 1 d . U . . .
C44 C 0.9699(5) 0.2777(5) 0.6124(4) 0.025(2) Uani 1 1 d . U . . .
H44 H 0.9845 0.2322 0.6018 0.030 Uiso 1 1 calc R U . . .
C45 C 0.9851(5) 0.3342(4) 0.5777(5) 0.024(2) Uani 1 1 d . U . . .
C46 C 0.9641(5) 0.4013(4) 0.5940(4) 0.0193(19) Uani 1 1 d . U . . .
H46 H 0.9762 0.4391 0.5704 0.023 Uiso 1 1 calc R U . . .
C47 C 0.9180(6) 0.2300(5) 0.7007(5) 0.028(2) Uani 1 1 d . U . . .
C48 C 1.0247(6) 0.3216(5) 0.5235(5) 0.033(2) Uani 1 1 d . U . . .
C49 C 0.9780(5) 0.5470(4) 0.6575(4) 0.0156(18) Uani 1 1 d . U . . .
C50 C 0.9655(5) 0.6180(4) 0.6521(4) 0.021(2) Uani 1 1 d . U . . .
H50 H 0.9119 0.6348 0.6465 0.025 Uiso 1 1 calc R U . . .
C51 C 1.0299(6) 0.6654(5) 0.6547(5) 0.028(2) Uani 1 1 d . U . . .
C52 C 1.1092(6) 0.6427(5) 0.6621(5) 0.033(3) Uani 1 1 d . U . . .
H52 H 1.1531 0.6743 0.6630 0.040 Uiso 1 1 calc R U . . .
C53 C 1.1220(5) 0.5712(5) 0.6683(5) 0.026(2) Uani 1 1 d . U . . .
C54 C 1.0583(5) 0.5243(5) 0.6650(4) 0.021(2) Uani 1 1 d . U . . .
H54 H 1.0692 0.4763 0.6679 0.025 Uiso 1 1 calc R U . . .
C55 C 1.0144(7) 0.7413(5) 0.6488(6) 0.042(3) Uani 1 1 d . U . . .
C56 C 1.2079(6) 0.5474(6) 0.6787(6) 0.041(3) Uani 1 1 d . U . . .
C57 C 0.8262(5) 0.5154(4) 0.6153(4) 0.0193(18) Uani 1 1 d . U . . .
C58 C 0.7483(5) 0.4895(4) 0.6228(4) 0.0202(19) Uani 1 1 d . U . . .
H58 H 0.7397 0.4603 0.6540 0.024 Uiso 1 1 calc R U . . .
C59 C 0.6823(5) 0.5059(5) 0.5850(5) 0.028(2) Uani 1 1 d . U . . .
C60 C 0.6929(6) 0.5469(5) 0.5385(5) 0.027(2) Uani 1 1 d . U . . .
H60 H 0.6487 0.5578 0.5130 0.033 Uiso 1 1 calc R U . . .
C61 C 0.7696(5) 0.5717(4) 0.5299(4) 0.0209(19) Uani 1 1 d . U . . .
C62 C 0.8338(5) 0.5569(4) 0.5683(4) 0.0209(19) Uani 1 1 d . U . . .
H62 H 0.8853 0.5760 0.5619 0.025 Uiso 1 1 calc R U . . .
C63 C 0.6001(6) 0.4783(5) 0.5971(6) 0.042(3) Uani 1 1 d . U . . .
C64 C 0.7831(6) 0.6153(5) 0.4791(5) 0.029(2) Uani 1 1 d . U . . .
C65 C 1.2713(5) 0.4139(4) 0.3085(4) 0.020(2) Uani 1 1 d . U . . .
C66 C 1.2560(5) 0.3503(4) 0.3346(4) 0.022(2) Uani 1 1 d . U . . .
H66 H 1.2246 0.3494 0.3668 0.026 Uiso 1 1 calc R U . . .
C67 C 1.2864(5) 0.2886(5) 0.3139(4) 0.023(2) Uani 1 1 d . U . . .
C68 C 1.3305(5) 0.2865(5) 0.2660(4) 0.023(2) Uani 1 1 d . U . . .
H68 H 1.3510 0.2442 0.2525 0.028 Uiso 1 1 calc R U . . .
C69 C 1.3435(5) 0.3479(4) 0.2385(4) 0.0204(19) Uani 1 1 d . U . . .
C70 C 1.3157(5) 0.4103(4) 0.2604(4) 0.0195(19) Uani 1 1 d . U . . .
H70 H 1.3277 0.4520 0.2415 0.023 Uiso 1 1 calc R U . . .
C71 C 1.2681(6) 0.2220(5) 0.3446(5) 0.031(2) Uani 1 1 d . U . . .
C72 C 1.3910(6) 0.3490(5) 0.1870(5) 0.033(2) Uani 1 1 d . U . . .
C73 C 1.2082(5) 0.4878(5) 0.3945(4) 0.025(2) Uani 1 1 d . U . . .
C74 C 1.1419(5) 0.5272(5) 0.4108(4) 0.025(2) Uani 1 1 d . U . . .
H74 H 1.1126 0.5537 0.3830 0.029 Uiso 1 1 calc R U . . .
C75 C 1.1178(6) 0.5287(5) 0.4656(5) 0.029(2) Uani 1 1 d . U . . .
C76 C 1.1584(6) 0.4910(5) 0.5072(5) 0.032(2) Uani 1 1 d . U . . .
H76 H 1.1413 0.4909 0.5447 0.038 Uiso 1 1 calc R U . . .
C77 C 1.2258(6) 0.4528(5) 0.4925(5) 0.030(2) Uani 1 1 d . U . . .
C78 C 1.2498(5) 0.4526(5) 0.4381(5) 0.026(2) Uani 1 1 d . U . . .
H78 H 1.2968 0.4273 0.4298 0.032 Uiso 1 1 calc R U . . .
C79 C 1.0431(7) 0.5681(5) 0.4793(5) 0.037(3) Uani 1 1 d . U . . .
C80 C 1.2732(7) 0.4117(6) 0.5367(5) 0.039(3) Uani 1 1 d . U . . .
C81 C 1.3139(5) 0.5459(4) 0.3341(4) 0.0174(19) Uani 1 1 d . U . . .
C82 C 1.3948(5) 0.5261(4) 0.3436(4) 0.0175(18) Uani 1 1 d . U . . .
H82 H 1.4079 0.4784 0.3447 0.021 Uiso 1 1 calc R U . . .
C83 C 1.4567(5) 0.5747(5) 0.3514(4) 0.023(2) Uani 1 1 d . U . . .
C84 C 1.4387(5) 0.6446(5) 0.3504(5) 0.026(2) Uani 1 1 d . U . . .
H84 H 1.4805 0.6780 0.3548 0.032 Uiso 1 1 calc R U . . .
C85 C 1.3583(6) 0.6653(5) 0.3429(5) 0.027(2) Uani 1 1 d . U . . .
C86 C 1.2976(5) 0.6164(4) 0.3345(4) 0.023(2) Uani 1 1 d . U . . .
H86 H 1.2434 0.6316 0.3289 0.027 Uiso 1 1 calc R U . . .
C87 C 1.5414(6) 0.5527(5) 0.3633(5) 0.033(2) Uani 1 1 d . U . . .
C88 C 1.3396(6) 0.7409(5) 0.3431(6) 0.039(3) Uani 1 1 d . U . . .
C89 C 1.1674(5) 0.5127(4) 0.2840(4) 0.0170(18) Uani 1 1 d . U . . .
C90 C 1.1785(5) 0.5553(4) 0.2380(4) 0.0209(19) Uani 1 1 d . U . . .
H90 H 1.2311 0.5729 0.2329 0.025 Uiso 1 1 calc R U . . .
C91 C 1.1163(6) 0.5736(4) 0.1989(4) 0.0238(19) Uani 1 1 d . U . . .
C92 C 1.0381(6) 0.5505(5) 0.2061(5) 0.029(2) Uani 1 1 d . U . . .
H92 H 0.9950 0.5633 0.1803 0.035 Uiso 1 1 calc R U . . .
C93 C 1.0247(5) 0.5085(5) 0.2518(5) 0.030(2) Uani 1 1 d . U . . .
C94 C 1.0876(5) 0.4886(5) 0.2894(4) 0.023(2) Uani 1 1 d . U . . .
H94 H 1.0767 0.4582 0.3194 0.028 Uiso 1 1 calc R U . . .
C95 C 1.1340(6) 0.6169(5) 0.1489(5) 0.033(2) Uani 1 1 d . U . . .
C96 C 0.9404(6) 0.4824(6) 0.2603(6) 0.043(3) Uani 1 1 d . U . . .
C97 C 0.5686(6) 0.3052(6) 0.3146(5) 0.036(3) Uani 1 1 d . U . . .
H97A H 0.5825 0.3546 0.3104 0.043 Uiso 1 1 calc R U . . .
H97B H 0.5225 0.2946 0.2879 0.043 Uiso 1 1 calc R U . . .
C98 C 0.6403(6) 0.2608(5) 0.3014(5) 0.036(2) Uani 1 1 d . U . . .
H98A H 0.6565 0.2722 0.2630 0.043 Uiso 1 1 calc R U . . .
H98B H 0.6234 0.2117 0.3012 0.043 Uiso 1 1 calc R U . . .
C99 C 0.7549(7) 0.3611(5) 0.3419(5) 0.039(3) Uani 1 1 d . U . . .
H99A H 0.7991 0.3646 0.3157 0.047 Uiso 1 1 calc R U . . .
H99B H 0.7079 0.3868 0.3253 0.047 Uiso 1 1 calc R U . . .
C100 C 0.7817(6) 0.3934(6) 0.3976(5) 0.037(3) Uani 1 1 d . U . . .
H10A H 0.7989 0.4416 0.3909 0.045 Uiso 1 1 calc R U . . .
H10B H 0.8290 0.3678 0.4138 0.045 Uiso 1 1 calc R U . . .
C101 C 0.7590(7) 0.3614(6) 0.5114(5) 0.042(3) Uani 1 1 d . U . . .
H10C H 0.8061 0.3918 0.5197 0.051 Uiso 1 1 calc R U . . .
H10D H 0.7236 0.3649 0.5434 0.051 Uiso 1 1 calc R U . . .
C102 C 0.7883(6) 0.2886(6) 0.5080(5) 0.041(3) Uani 1 1 d . U . . .
H10E H 0.8250 0.2840 0.4767 0.049 Uiso 1 1 calc R U . . .
H10F H 0.8187 0.2761 0.5435 0.049 Uiso 1 1 calc R U . . .
C103 C 0.7449(7) 0.1718(6) 0.4991(6) 0.048(3) Uani 1 1 d . U . . .
H10G H 0.7806 0.1618 0.5328 0.058 Uiso 1 1 calc R U . . .
H10H H 0.7746 0.1613 0.4652 0.058 Uiso 1 1 calc R U . . .
C104 C 0.6698(7) 0.1290(6) 0.4998(6) 0.049(3) Uani 1 1 d . U . . .
H10I H 0.6402 0.1404 0.5337 0.058 Uiso 1 1 calc R U . . .
H10J H 0.6844 0.0795 0.5016 0.058 Uiso 1 1 calc R U . . .
C105 C 0.5062(7) 0.1463(6) 0.4638(6) 0.047(3) Uani 1 1 d . U . . .
H10K H 0.4674 0.1555 0.4317 0.057 Uiso 1 1 calc R U . . .
H10L H 0.4945 0.0995 0.4780 0.057 Uiso 1 1 calc R U . . .
C106 C 0.4897(7) 0.1978(6) 0.5100(6) 0.044(3) Uani 1 1 d . U . . .
H10M H 0.5214 0.1836 0.5446 0.053 Uiso 1 1 calc R U . . .
H10N H 0.4319 0.1945 0.5181 0.053 Uiso 1 1 calc R U . . .
C107 C 0.4425(6) 0.3063(6) 0.4369(5) 0.043(3) Uani 1 1 d . U . . .
H10O H 0.4148 0.2630 0.4250 0.051 Uiso 1 1 calc R U . . .
H10P H 0.4010 0.3390 0.4490 0.051 Uiso 1 1 calc R U . . .
C108 C 0.4831(6) 0.3364(6) 0.3875(6) 0.040(3) Uani 1 1 d . U . . .
H10Q H 0.4430 0.3424 0.3556 0.048 Uiso 1 1 calc R U . . .
H10R H 0.5055 0.3823 0.3978 0.048 Uiso 1 1 calc R U . . .
C109 C 1.1403(7) 0.3121(7) 0.1609(7) 0.060(4) Uani 1 1 d . U . . .
H10S H 1.1667 0.2981 0.1263 0.072 Uiso 1 1 calc R U . . .
H10T H 1.1793 0.3053 0.1934 0.072 Uiso 1 1 calc R U . . .
C110 C 1.1159(8) 0.3876(7) 0.1568(7) 0.069(4) Uani 1 1 d . U . . .
H11A H 1.1631 0.4144 0.1453 0.083 Uiso 1 1 calc R U . . .
H11B H 1.1034 0.4035 0.1949 0.083 Uiso 1 1 calc R U . . .
C111 C 1.0750(10) 0.4162(7) 0.0404(7) 0.076(5) Uani 1 1 d . U . . .
H11C H 1.0358 0.4424 0.0158 0.091 Uiso 1 1 calc R U . . .
H11D H 1.1236 0.4457 0.0458 0.091 Uiso 1 1 calc R U . . .
C112 C 1.0978(8) 0.3577(6) 0.0096(6) 0.054(3) Uani 1 1 d . U . . .
H11E H 1.1568 0.3521 0.0165 0.064 Uiso 1 1 calc R U . . .
H11F H 1.0886 0.3692 -0.0308 0.064 Uiso 1 1 calc R U . . .
C113 C 0.9608(7) 0.2723(6) -0.0242(5) 0.043(3) Uani 1 1 d . U . . .
H11G H 0.9739 0.2875 -0.0624 0.052 Uiso 1 1 calc R U . . .
H11H H 0.9417 0.2240 -0.0273 0.052 Uiso 1 1 calc R U . . .
C114 C 0.8914(7) 0.3169(7) -0.0049(6) 0.049(3) Uani 1 1 d . U . . .
H11I H 0.9065 0.3663 -0.0061 0.058 Uiso 1 1 calc R U . . .
H11J H 0.8428 0.3099 -0.0302 0.058 Uiso 1 1 calc R U . . .
C115 C 0.8091(6) 0.3382(6) 0.0727(6) 0.043(3) Uani 1 1 d . U . . .
H11K H 0.7667 0.3462 0.0425 0.052 Uiso 1 1 calc R U . . .
H11L H 0.8295 0.3836 0.0863 0.052 Uiso 1 1 calc R U . . .
C116 C 0.7743(6) 0.2995(7) 0.1201(6) 0.048(3) Uani 1 1 d . U . . .
H11M H 0.7568 0.2531 0.1070 0.058 Uiso 1 1 calc R U . . .
H11N H 0.7264 0.3243 0.1328 0.058 Uiso 1 1 calc R U . . .
C117 C 0.8321(7) 0.2021(6) 0.1963(6) 0.049(3) Uani 1 1 d . U . . .
H11O H 0.8631 0.1928 0.2322 0.059 Uiso 1 1 calc R U . . .
H11P H 0.7742 0.1961 0.2034 0.059 Uiso 1 1 calc R U . . .
C118 C 0.8545(7) 0.1477(6) 0.1544(6) 0.053(3) Uani 1 1 d . U . . .
H11Q H 0.8140 0.1488 0.1223 0.063 Uiso 1 1 calc R U . . .
H11R H 0.8507 0.1019 0.1725 0.063 Uiso 1 1 calc R U . . .
C119 C 1.0190(7) 0.1589(7) 0.1900(6) 0.052(3) Uani 1 1 d . U . . .
H11S H 0.9896 0.1801 0.2207 0.062 Uiso 1 1 calc R U . . .
H11T H 1.0348 0.1115 0.2016 0.062 Uiso 1 1 calc R U . . .
C120 C 1.0941(7) 0.2012(7) 0.1796(6) 0.055(3) Uani 1 1 d . U . . .
H12A H 1.1317 0.1998 0.2133 0.066 Uiso 1 1 calc R U . . .
H12B H 1.1221 0.1816 0.1475 0.066 Uiso 1 1 calc R U . . .
C121 C 0.8495(6) 0.7993(6) 0.2927(5) 0.040(3) Uani 1 1 d . U . . .
H12C H 0.8676 0.7507 0.2908 0.048 Uiso 1 1 calc R U . . .
H12D H 0.8763 0.8205 0.3266 0.048 Uiso 1 1 calc R U . . .
C122 C 0.8736(6) 0.8368(5) 0.2418(6) 0.041(3) Uani 1 1 d . U . . .
H12E H 0.9324 0.8304 0.2385 0.049 Uiso 1 1 calc R U . . .
H12F H 0.8642 0.8867 0.2476 0.049 Uiso 1 1 calc R U . . .
C123 C 0.8628(7) 0.7280(6) 0.1583(6) 0.050(3) Uani 1 1 d . U . . .
H12G H 0.8502 0.7193 0.1178 0.060 Uiso 1 1 calc R U . . .
H12H H 0.9223 0.7308 0.1637 0.060 Uiso 1 1 calc R U . . .
C124 C 0.8355(7) 0.6650(6) 0.1905(6) 0.050(3) Uani 1 1 d . U . . .
H12I H 0.8683 0.6623 0.2264 0.060 Uiso 1 1 calc R U . . .
H12J H 0.8476 0.6233 0.1684 0.060 Uiso 1 1 calc R U . . .
C125 C 0.6780(6) 0.6668(6) 0.1374(5) 0.041(3) Uani 1 1 d . U . . .
H12K H 0.7125 0.6915 0.1113 0.049 Uiso 1 1 calc R U . . .
H12L H 0.6684 0.6196 0.1226 0.049 Uiso 1 1 calc R U . . .
C126 C 0.5982(7) 0.7043(6) 0.1403(5) 0.039(3) Uani 1 1 d . U . . .
H12M H 0.5677 0.7013 0.1035 0.047 Uiso 1 1 calc R U . . .
H12N H 0.5655 0.6824 0.1690 0.047 Uiso 1 1 calc R U . . .
C127 C 0.5386(6) 0.8116(6) 0.1537(6) 0.041(3) Uani 1 1 d . U . . .
H12O H 0.5056 0.7956 0.1846 0.050 Uiso 1 1 calc R U . . .
H12P H 0.5076 0.8041 0.1176 0.050 Uiso 1 1 calc R U . . .
C128 C 0.5584(7) 0.8888(6) 0.1612(6) 0.045(3) Uani 1 1 d . U . . .
H12Q H 0.5079 0.9136 0.1685 0.054 Uiso 1 1 calc R U . . .
H12R H 0.5778 0.9065 0.1253 0.054 Uiso 1 1 calc R U . . .
C129 C 0.5758(7) 0.9146(6) 0.2796(6) 0.051(3) Uani 1 1 d . U . . .
H12S H 0.6134 0.9274 0.3116 0.061 Uiso 1 1 calc R U . . .
H12T H 0.5366 0.9528 0.2742 0.061 Uiso 1 1 calc R U . . .
C130 C 0.5299(7) 0.8513(6) 0.2965(7) 0.056(4) Uani 1 1 d . U . . .
H13A H 0.4813 0.8470 0.2708 0.067 Uiso 1 1 calc R U . . .
H13B H 0.5113 0.8589 0.3348 0.067 Uiso 1 1 calc R U . . .
C131 C 0.6521(7) 0.7800(7) 0.3555(5) 0.050(3) Uani 1 1 d . U . . .
H13C H 0.6504 0.8285 0.3685 0.061 Uiso 1 1 calc R U . . .
H13D H 0.6342 0.7504 0.3864 0.061 Uiso 1 1 calc R U . . .
C132 C 0.7375(7) 0.7618(6) 0.3440(5) 0.046(3) Uani 1 1 d . U . . .
H13E H 0.7730 0.7714 0.3779 0.055 Uiso 1 1 calc R U . . .
H13F H 0.7411 0.7119 0.3354 0.055 Uiso 1 1 calc R U . . .
Li1 Li 0.6374(9) 0.2733(8) 0.4350(7) 0.026(3) Uani 1 1 d . U . . .
Li2 Li 0.9725(9) 0.2843(8) 0.1116(8) 0.028(3) Uani 1 1 d . U . . .
Li3 Li 0.6922(9) 0.7894(8) 0.2226(8) 0.028(3) Uani 1 1 d . U . . .
B1 B 0.4251(6) -0.0010(5) 1.0020(5) 0.022(2) Uani 1 1 d . U . . .
B2 B 0.9006(6) 0.4939(5) 0.6595(5) 0.019(2) Uani 1 1 d . U . . .
B3 B 1.2395(6) 0.4889(5) 0.3293(5) 0.020(2) Uani 1 1 d . U . . .
O1 O 0.5465(4) 0.2922(3) 0.3710(3) 0.0275(15) Uani 1 1 d . U . . .
O2 O 0.7207(4) 0.2436(4) 0.4989(4) 0.0391(18) Uani 1 1 d . U . . .
O3 O 1.0710(4) 0.2711(4) 0.1675(3) 0.0410(18) Uani 1 1 d . U . . .
O4 O 0.8749(4) 0.2979(4) 0.0507(3) 0.0378(17) Uani 1 1 d . U . . .
O5 O 0.7645(4) 0.8012(4) 0.2972(3) 0.0349(16) Uani 1 1 d . U . . .
O6 O 0.6124(4) 0.7742(3) 0.1544(3) 0.0324(16) Uani 1 1 d . U . . .
F1 F 0.4961(4) 0.1592(3) 1.1764(3) 0.0508(19) Uani 1 1 d . U . . .
F2 F 0.5429(6) 0.0760(4) 1.2246(3) 0.073(3) Uani 1 1 d . U . . .
F3 F 0.6236(5) 0.1529(5) 1.1936(4) 0.088(3) Uani 1 1 d . U . . .
F4A F 0.7599(8) -0.0632(9) 1.0856(7) 0.084(5) Uani 0.713(18) 1 d . U P A 1
F5A F 0.7855(6) 0.0344(7) 1.0509(9) 0.078(6) Uani 0.713(18) 1 d . U P A 1
F6A F 0.7318(5) -0.0456(7) 1.0001(6) 0.063(4) Uani 0.713(18) 1 d . U P A 1
F4B F 0.765(2) 0.030(2) 1.0161(19) 0.082(10) Uani 0.287(18) 1 d . U P A 2
F5B F 0.7343(17) -0.0786(14) 1.0462(17) 0.057(7) Uani 0.287(18) 1 d . U P A 2
F6B F 0.7853(15) -0.012(2) 1.0994(16) 0.071(9) Uani 0.287(18) 1 d . U P A 2
F7 F 0.1120(3) -0.0027(3) 0.9749(4) 0.052(2) Uani 1 1 d . U . . .
F8 F 0.0722(4) 0.0851(4) 1.0169(4) 0.073(3) Uani 1 1 d . U . . .
F9 F 0.0913(4) 0.0949(5) 0.9330(4) 0.087(3) Uani 1 1 d . U . . .
F10 F 0.2933(6) 0.2871(4) 0.9695(4) 0.085(3) Uani 1 1 d . U . . .
F11 F 0.2866(5) 0.2798(4) 1.0574(4) 0.071(2) Uani 1 1 d . U . . .
F12 F 0.3991(5) 0.2664(4) 1.0213(5) 0.081(2) Uani 1 1 d . U . . .
F13 F 0.2585(4) -0.0403(4) 0.8161(3) 0.0471(17) Uani 1 1 d . U . . .
F14 F 0.3477(4) -0.1113(3) 0.7881(3) 0.0465(18) Uani 1 1 d . U . . .
F15 F 0.3292(5) -0.0134(4) 0.7463(3) 0.063(2) Uani 1 1 d . U . . .
F16 F 0.5838(5) 0.1084(5) 0.7848(4) 0.083(3) Uani 1 1 d . U . . .
F17 F 0.6553(4) 0.0521(4) 0.8423(5) 0.084(3) Uani 1 1 d . U . . .
F18 F 0.6042(4) 0.1464(3) 0.8670(3) 0.054(2) Uani 1 1 d . U . . .
F19 F 0.3290(4) -0.3043(3) 0.9701(4) 0.057(2) Uani 1 1 d . U . . .
F20 F 0.4306(5) -0.2581(3) 0.9302(3) 0.0507(19) Uani 1 1 d . U . . .
F21 F 0.4488(4) -0.3122(3) 1.0079(3) 0.0405(16) Uani 1 1 d . U . . .
F22 F 0.3030(6) -0.2154(4) 1.1716(3) 0.080(3) Uani 1 1 d . U . . .
F23 F 0.2131(4) -0.1464(5) 1.1416(4) 0.084(3) Uani 1 1 d . U . . .
F24 F 0.3191(5) -0.1088(4) 1.1844(3) 0.070(2) Uani 1 1 d . U . . .
F25 F 1.0504(5) 0.4691(4) 0.8602(4) 0.077(3) Uani 1 1 d . U . . .
F26 F 0.9781(4) 0.3778(4) 0.8598(3) 0.058(2) Uani 1 1 d . U . . .
F27 F 0.9578(6) 0.4565(6) 0.9197(6) 0.113(3) Uani 1 1 d . U . . .
F28 F 0.7189(5) 0.5929(5) 0.8714(4) 0.086(3) Uani 1 1 d . U . . .
F29 F 0.7112(5) 0.6395(4) 0.7933(4) 0.075(3) Uani 1 1 d . U . . .
F30 F 0.6532(4) 0.5437(4) 0.8068(5) 0.085(3) Uani 1 1 d . U . . .
F31 F 0.9028(4) 0.1717(3) 0.6725(3) 0.0475(18) Uani 1 1 d . U . . .
F32 F 0.8579(4) 0.2388(3) 0.7340(3) 0.0456(18) Uani 1 1 d . U . . .
F33 F 0.9842(4) 0.2175(4) 0.7352(4) 0.067(3) Uani 1 1 d . U . . .
F34 F 1.0052(5) 0.2605(3) 0.5008(3) 0.0544(19) Uani 1 1 d . U . . .
F35 F 1.0063(4) 0.3698(3) 0.4851(3) 0.0502(19) Uani 1 1 d . U . . .
F36 F 1.1056(4) 0.3227(4) 0.5306(3) 0.060(2) Uani 1 1 d . U . . .
F37 F 0.9427(4) 0.7566(3) 0.6252(4) 0.063(2) Uani 1 1 d . U . . .
F38 F 1.0209(7) 0.7725(4) 0.6984(4) 0.095(3) Uani 1 1 d . U . . .
F39 F 1.0668(4) 0.7731(4) 0.6178(4) 0.074(3) Uani 1 1 d . U . . .
F40 F 1.2461(4) 0.5822(4) 0.7191(5) 0.089(3) Uani 1 1 d . U . . .
F41 F 1.2521(4) 0.5571(4) 0.6329(4) 0.079(3) Uani 1 1 d . U . . .
F42 F 1.2142(3) 0.4807(3) 0.6898(3) 0.0430(17) Uani 1 1 d . U . . .
F43 F 0.6021(4) 0.4164(4) 0.6180(5) 0.088(3) Uani 1 1 d . U . . .
F44 F 0.5588(4) 0.5197(4) 0.6274(4) 0.066(2) Uani 1 1 d . U . . .
F45 F 0.5529(4) 0.4718(5) 0.5483(4) 0.077(3) Uani 1 1 d . U . . .
F46 F 0.7925(5) 0.5769(4) 0.4330(3) 0.065(2) Uani 1 1 d . U . . .
F47 F 0.7204(4) 0.6578(4) 0.4662(4) 0.065(2) Uani 1 1 d . U . . .
F48 F 0.8475(4) 0.6545(3) 0.4839(3) 0.0468(17) Uani 1 1 d . U . . .
F49 F 1.2472(5) 0.2301(3) 0.3964(3) 0.0502(18) Uani 1 1 d . U . . .
F50 F 1.3332(4) 0.1782(3) 0.3445(4) 0.056(2) Uani 1 1 d . U . . .
F51 F 1.2089(4) 0.1858(3) 0.3168(3) 0.0409(16) Uani 1 1 d . U . . .
F52 F 1.4656(4) 0.3764(4) 0.1962(3) 0.064(2) Uani 1 1 d . U . . .
F53 F 1.4023(5) 0.2872(3) 0.1652(3) 0.061(2) Uani 1 1 d . U . . .
F54 F 1.3565(4) 0.3873(4) 0.1456(3) 0.0531(19) Uani 1 1 d . U . . .
F55 F 1.0275(5) 0.6196(4) 0.4445(4) 0.078(3) Uani 1 1 d . U . . .
F56 F 0.9779(4) 0.5293(4) 0.4789(4) 0.068(3) Uani 1 1 d . U . . .
F57 F 1.0483(5) 0.5962(5) 0.5303(4) 0.081(3) Uani 1 1 d . U . . .
F58 F 1.2857(4) 0.3466(3) 0.5213(3) 0.0479(18) Uani 1 1 d . U . . .
F59 F 1.2365(5) 0.4079(4) 0.5863(3) 0.062(2) Uani 1 1 d . U . . .
F60 F 1.3461(5) 0.4388(4) 0.5481(4) 0.070(2) Uani 1 1 d . U . . .
F61 F 1.5565(5) 0.5422(5) 0.4190(4) 0.082(3) Uani 1 1 d . U . . .
F62 F 1.5592(3) 0.4924(3) 0.3411(3) 0.0460(18) Uani 1 1 d . U . . .
F63 F 1.5957(4) 0.5966(4) 0.3487(5) 0.084(3) Uani 1 1 d . U . . .
F64 F 1.3898(3) 0.7770(3) 0.3778(3) 0.0469(17) Uani 1 1 d . U . . .
F65 F 1.2635(4) 0.7539(3) 0.3610(4) 0.054(2) Uani 1 1 d . U . . .
F66 F 1.3428(5) 0.7700(3) 0.2933(3) 0.0576(19) Uani 1 1 d . U . . .
F67 F 1.0712(4) 0.6583(4) 0.1343(4) 0.071(3) Uani 1 1 d . U . . .
F68 F 1.1972(4) 0.6568(3) 0.1568(3) 0.0465(17) Uani 1 1 d . U . . .
F69 F 1.1474(6) 0.5780(4) 0.1038(3) 0.069(2) Uani 1 1 d . U . . .
F70A F 0.8991(9) 0.5253(8) 0.2889(9) 0.087(6) Uani 0.69(2) 1 d . U P B 1
F71A F 0.8968(7) 0.4789(11) 0.2088(7) 0.092(6) Uani 0.69(2) 1 d . U P B 1
F72A F 0.9377(7) 0.4210(6) 0.2796(8) 0.068(5) Uani 0.69(2) 1 d . U P B 1
F70B F 0.9226(15) 0.4264(15) 0.2352(16) 0.063(9) Uani 0.31(2) 1 d . U P B 2
F71B F 0.9301(13) 0.4604(17) 0.3173(13) 0.061(7) Uani 0.31(2) 1 d . U P B 2
F72B F 0.8848(17) 0.5256(17) 0.2512(17) 0.059(7) Uani 0.31(2) 1 d . U P B 2
S1 S 0.72772(14) 0.27084(12) 0.35036(12) 0.0296(6) Uani 1 1 d . U . . .
S2 S 0.70360(15) 0.39389(13) 0.44828(13) 0.0342(7) Uani 1 1 d . U . . .
S3 S 0.60580(17) 0.14515(13) 0.43755(14) 0.0390(7) Uani 1 1 d . U . . .
S4 S 0.51271(15) 0.28817(14) 0.49582(13) 0.0343(6) Uani 1 1 d . U . . .
S5 S 1.03131(15) 0.40833(13) 0.10923(13) 0.0331(7) Uani 1 1 d . U . . .
S6 S 1.05227(15) 0.27385(13) 0.02025(13) 0.0328(6) Uani 1 1 d . U . . .
S7 S 0.84788(16) 0.29110(15) 0.17783(14) 0.0402(7) Uani 1 1 d . U . . .
S8 S 0.95435(18) 0.15559(14) 0.12672(14) 0.0414(7) Uani 1 1 d . U . . .
S9 S 0.82233(15) 0.81191(15) 0.17466(14) 0.0390(7) Uani 1 1 d . U . . .
S10 S 0.72901(17) 0.66207(13) 0.20663(14) 0.0369(7) Uani 1 1 d . U . . .
S11 S 0.63334(14) 0.90959(13) 0.21742(13) 0.0312(6) Uani 1 1 d . U . . .
S12 S 0.58361(16) 0.77014(13) 0.29628(13) 0.0354(7) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(13) . ?
C1 C6 1.427(11) . ?
C1 B1 1.648(14) . ?
C2 C3 1.395(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(12) . ?
C3 C7 1.506(15) . ?
C4 C5 1.402(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(13) . ?
C5 C8 1.502(13) . ?
C6 H6 0.9500 . ?
C7 F1 1.320(12) . ?
C7 F2 1.340(14) . ?
C7 F3 1.340(12) . ?
C8 F5B 1.28(3) . ?
C8 F5A 1.286(16) . ?
C8 F4B 1.31(4) . ?
C8 F4A 1.349(17) . ?
C8 F6A 1.360(17) . ?
C8 F6B 1.43(3) . ?
C9 C10 1.405(11) . ?
C9 C14 1.415(12) . ?
C9 B1 1.654(12) . ?
C10 C11 1.387(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(14) . ?
C11 C15 1.501(14) . ?
C12 C13 1.391(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(13) . ?
C13 C16 1.491(14) . ?
C14 H14 0.9500 . ?
C15 F9 1.309(14) . ?
C15 F8 1.323(13) . ?
C15 F7 1.323(13) . ?
C16 F11 1.315(15) . ?
C16 F12 1.319(13) . ?
C16 F10 1.338(15) . ?
C17 C18 1.407(14) . ?
C17 C22 1.414(12) . ?
C17 B1 1.635(15) . ?
C18 C19 1.384(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(13) . ?
C19 C23 1.518(14) . ?
C20 C21 1.404(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(14) . ?
C21 C24 1.515(13) . ?
C22 H22 0.9500 . ?
C23 F15 1.325(13) . ?
C23 F13 1.336(11) . ?
C23 F14 1.351(13) . ?
C24 F16 1.312(14) . ?
C24 F17 1.315(13) . ?
C24 F18 1.322(12) . ?
C25 C30 1.388(13) . ?
C25 C26 1.403(12) . ?
C25 B1 1.652(13) . ?
C26 C27 1.402(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(14) . ?
C27 C31 1.487(13) . ?
C28 C29 1.395(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.411(12) . ?
C29 C32 1.493(14) . ?
C30 H30 0.9500 . ?
C31 F20 1.303(13) . ?
C31 F21 1.358(12) . ?
C31 F19 1.366(12) . ?
C32 F22 1.296(12) . ?
C32 F24 1.296(14) . ?
C32 F23 1.366(13) . ?
C33 C34 1.397(14) . ?
C33 C38 1.409(11) . ?
C33 B2 1.649(15) . ?
C34 C35 1.380(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(14) . ?
C35 C39 1.523(18) . ?
C36 C37 1.405(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(14) . ?
C37 C40 1.492(13) . ?
C38 H38 0.9500 . ?
C39 F25 1.313(17) . ?
C39 F27 1.324(17) . ?
C39 F26 1.356(16) . ?
C40 F29 1.298(12) . ?
C40 F28 1.308(14) . ?
C40 F30 1.329(14) . ?
C41 C46 1.389(13) . ?
C41 C42 1.404(12) . ?
C41 B2 1.655(13) . ?
C42 C43 1.398(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(14) . ?
C43 C47 1.502(13) . ?
C44 C45 1.401(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.405(12) . ?
C45 C48 1.498(14) . ?
C46 H46 0.9500 . ?
C47 F32 1.318(12) . ?
C47 F31 1.331(11) . ?
C47 F33 1.357(12) . ?
C48 F35 1.329(12) . ?
C48 F34 1.334(11) . ?
C48 F36 1.344(12) . ?
C49 C50 1.395(12) . ?
C49 C54 1.405(11) . ?
C49 B2 1.649(12) . ?
C50 C51 1.408(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(14) . ?
C51 C55 1.498(14) . ?
C52 C53 1.407(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(12) . ?
C53 C56 1.505(13) . ?
C54 H54 0.9500 . ?
C55 F37 1.322(13) . ?
C55 F39 1.323(13) . ?
C55 F38 1.326(15) . ?
C56 F40 1.312(14) . ?
C56 F42 1.322(13) . ?
C56 F41 1.359(14) . ?
C57 C62 1.389(13) . ?
C57 C58 1.407(11) . ?
C57 B2 1.633(14) . ?
C58 C59 1.416(14) . ?
C58 H58 0.9500 . ?
C59 C60 1.381(15) . ?
C59 C63 1.507(12) . ?
C60 C61 1.386(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.397(13) . ?
C61 C64 1.500(14) . ?
C62 H62 0.9500 . ?
C63 F44 1.297(13) . ?
C63 F43 1.298(12) . ?
C63 F45 1.372(15) . ?
C64 F48 1.311(11) . ?
C64 F46 1.341(13) . ?
C64 F47 1.349(11) . ?
C65 C70 1.397(13) . ?
C65 C66 1.408(12) . ?
C65 B3 1.631(13) . ?
C66 C67 1.397(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(14) . ?
C67 C71 1.520(13) . ?
C68 C69 1.379(13) . ?
C68 H68 0.9500 . ?
C69 C70 1.402(11) . ?
C69 C72 1.493(13) . ?
C70 H70 0.9500 . ?
C71 F49 1.308(13) . ?
C71 F51 1.351(12) . ?
C71 F50 1.374(11) . ?
C72 F53 1.321(11) . ?
C72 F54 1.337(13) . ?
C72 F52 1.354(12) . ?
C73 C78 1.393(14) . ?
C73 C74 1.409(12) . ?
C73 B3 1.662(15) . ?
C74 C75 1.386(14) . ?
C74 H74 0.9500 . ?
C75 C76 1.376(15) . ?
C75 C79 1.507(13) . ?
C76 C77 1.400(13) . ?
C76 H76 0.9500 . ?
C77 C78 1.375(14) . ?
C77 C80 1.507(15) . ?
C78 H78 0.9500 . ?
C79 F55 1.311(12) . ?
C79 F56 1.317(13) . ?
C79 F57 1.328(14) . ?
C80 F58 1.331(13) . ?
C80 F60 1.333(13) . ?
C80 F59 1.359(13) . ?
C81 C86 1.393(12) . ?
C81 C82 1.403(12) . ?
C81 B3 1.655(13) . ?
C82 C83 1.397(12) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(12) . ?
C83 C87 1.482(13) . ?
C84 C85 1.395(13) . ?
C84 H84 0.9500 . ?
C85 C86 1.389(13) . ?
C85 C88 1.496(13) . ?
C86 H86 0.9500 . ?
C87 F63 1.299(12) . ?
C87 F62 1.322(12) . ?
C87 F61 1.352(14) . ?
C88 F66 1.316(14) . ?
C88 F64 1.338(13) . ?
C88 F65 1.376(13) . ?
C89 C90 1.389(13) . ?
C89 C94 1.418(11) . ?
C89 B3 1.634(14) . ?
C90 C91 1.399(13) . ?
C90 H90 0.9500 . ?
C91 C92 1.390(13) . ?
C91 C95 1.498(15) . ?
C92 C93 1.387(15) . ?
C92 H92 0.9500 . ?
C93 C94 1.391(14) . ?
C93 C96 1.512(13) . ?
C94 H94 0.9500 . ?
C95 F68 1.308(12) . ?
C95 F69 1.339(13) . ?
C95 F67 1.347(12) . ?
C96 F72B 1.25(3) . ?
C96 F70B 1.26(3) . ?
C96 F72A 1.275(16) . ?
C96 F70A 1.294(17) . ?
C96 F71A 1.390(18) . ?
C96 F71B 1.44(3) . ?
C97 O1 1.431(12) . ?
C97 C98 1.515(14) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 S1 1.823(11) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.510(16) . ?
C99 S1 1.820(10) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 S2 1.817(11) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.494(16) . ?
C101 S2 1.830(12) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 O2 1.429(12) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 O2 1.446(12) . ?
C103 C104 1.498(15) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 S3 1.803(13) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 C106 1.520(17) . ?
C105 S3 1.798(11) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 S4 1.827(11) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 C108 1.504(16) . ?
C107 S4 1.809(12) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 O1 1.427(11) . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C109 O3 1.413(14) . ?
C109 C110 1.518(18) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C110 S5 1.802(13) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.412(17) . ?
C111 S5 1.833(14) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 S6 1.816(11) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.530(16) . ?
C113 S6 1.804(11) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 O4 1.415(14) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 O4 1.462(12) . ?
C115 C116 1.495(17) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 S7 1.795(13) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.510(18) . ?
C117 S7 1.802(12) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 S8 1.822(12) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C119 C120 1.523(17) . ?
C119 S8 1.802(14) . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C120 O3 1.433(13) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 O5 1.422(12) . ?
C121 C122 1.487(17) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 S9 1.834(13) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.523(17) . ?
C123 S9 1.809(12) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 S10 1.829(11) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C125 C126 1.514(15) . ?
C125 S10 1.814(13) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C126 O6 1.411(12) . ?
C126 H12M 0.9900 . ?
C126 H12N 0.9900 . ?
C127 O6 1.423(12) . ?
C127 C128 1.538(15) . ?
C127 H12O 0.9900 . ?
C127 H12P 0.9900 . ?
C128 S11 1.823(12) . ?
C128 H12Q 0.9900 . ?
C128 H12R 0.9900 . ?
C129 C130 1.508(15) . ?
C129 S11 1.806(12) . ?
C129 H12S 0.9900 . ?
C129 H12T 0.9900 . ?
C130 S12 1.806(12) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 C132 1.500(16) . ?
C131 S12 1.773(14) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C132 O5 1.441(14) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
Li1 O2 2.082(18) . ?
Li1 O1 2.118(18) . ?
Li1 S3 2.539(16) . ?
Li1 S1 2.573(16) . ?
Li1 S2 2.593(16) . ?
Li1 S4 2.604(15) . ?
Li2 O3 2.069(19) . ?
Li2 O4 2.129(19) . ?
Li2 S8 2.539(16) . ?
Li2 S5 2.595(16) . ?
Li2 S6 2.612(18) . ?
Li2 S7 2.669(17) . ?
Li3 O6 2.060(19) . ?
Li3 O5 2.100(19) . ?
Li3 S11 2.525(15) . ?
Li3 S9 2.533(16) . ?
Li3 S10 2.574(16) . ?
Li3 S12 2.608(17) . ?

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
_geom_angle_publ_flag
C2 C1 C6 116.6(9) . . ?
C2 C1 B1 124.0(7) . . ?
C6 C1 B1 119.3(8) . . ?
C1 C2 C3 123.1(8) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C4 C3 C2 120.4(9) . . ?
C4 C3 C7 119.2(9) . . ?
C2 C3 C7 120.3(8) . . ?
C3 C4 C5 117.6(9) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C6 C5 C4 121.7(8) . . ?
C6 C5 C8 119.8(10) . . ?
C4 C5 C8 118.5(9) . . ?
C5 C6 C1 120.4(9) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
F1 C7 F2 104.4(9) . . ?
F1 C7 F3 107.0(9) . . ?
F2 C7 F3 107.3(11) . . ?
F1 C7 C3 113.7(9) . . ?
F2 C7 C3 112.3(9) . . ?
F3 C7 C3 111.7(9) . . ?
F5B C8 F4B 123(3) . . ?
F5A C8 F4A 106.7(14) . . ?
F5A C8 F6A 107.2(13) . . ?
F4A C8 F6A 101.0(12) . . ?
F5B C8 F6B 93(2) . . ?
F4B C8 F6B 103(3) . . ?
F5B C8 C5 111.9(15) . . ?
F5A C8 C5 114.8(10) . . ?
F4B C8 C5 112.2(19) . . ?
F4A C8 C5 112.0(11) . . ?
F6A C8 C5 114.0(10) . . ?
F6B C8 C5 109.9(16) . . ?
C10 C9 C14 115.8(8) . . ?
C10 C9 B1 121.9(8) . . ?
C14 C9 B1 121.8(7) . . ?
C11 C10 C9 122.0(8) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 121.1(9) . . ?
C10 C11 C15 121.5(9) . . ?
C12 C11 C15 117.4(9) . . ?
C11 C12 C13 118.8(9) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C14 119.9(9) . . ?
C12 C13 C16 118.5(9) . . ?
C14 C13 C16 121.7(9) . . ?
C13 C14 C9 122.4(8) . . ?
C13 C14 H14 118.8 . . ?
C9 C14 H14 118.8 . . ?
F9 C15 F8 102.0(10) . . ?
F9 C15 F7 109.9(11) . . ?
F8 C15 F7 104.8(9) . . ?
F9 C15 C11 112.4(9) . . ?
F8 C15 C11 113.9(11) . . ?
F7 C15 C11 113.1(9) . . ?
F11 C16 F12 106.5(11) . . ?
F11 C16 F10 105.0(9) . . ?
F12 C16 F10 106.5(11) . . ?
F11 C16 C13 113.2(10) . . ?
F12 C16 C13 113.7(9) . . ?
F10 C16 C13 111.3(11) . . ?
C18 C17 C22 115.3(9) . . ?
C18 C17 B1 120.2(8) . . ?
C22 C17 B1 124.0(9) . . ?
C19 C18 C17 122.8(8) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C18 121.3(10) . . ?
C20 C19 C23 120.3(10) . . ?
C18 C19 C23 118.4(9) . . ?
C19 C20 C21 117.3(10) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
C22 C21 C20 121.7(9) . . ?
C22 C21 C24 118.7(10) . . ?
C20 C21 C24 119.6(10) . . ?
C21 C22 C17 121.6(10) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
F15 C23 F13 107.6(9) . . ?
F15 C23 F14 107.3(9) . . ?
F13 C23 F14 106.5(8) . . ?
F15 C23 C19 113.0(9) . . ?
F13 C23 C19 112.0(9) . . ?
F14 C23 C19 110.0(9) . . ?
F16 C24 F17 104.2(9) . . ?
F16 C24 F18 105.7(10) . . ?
F17 C24 F18 106.4(10) . . ?
F16 C24 C21 114.8(10) . . ?
F17 C24 C21 112.4(9) . . ?
F18 C24 C21 112.6(8) . . ?
C30 C25 C26 116.3(8) . . ?
C30 C25 B1 119.9(8) . . ?
C26 C25 B1 123.8(8) . . ?
C27 C26 C25 121.9(9) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C26 120.4(9) . . ?
C28 C27 C31 118.5(9) . . ?
C26 C27 C31 121.1(9) . . ?
C27 C28 C29 119.0(8) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 119.2(9) . . ?
C28 C29 C32 120.2(8) . . ?
C30 C29 C32 120.6(9) . . ?
C25 C30 C29 123.0(9) . . ?
C25 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
F20 C31 F21 106.4(8) . . ?
F20 C31 F19 108.8(10) . . ?
F21 C31 F19 103.7(8) . . ?
F20 C31 C27 115.2(9) . . ?
F21 C31 C27 111.5(10) . . ?
F19 C31 C27 110.4(8) . . ?
F22 C32 F24 108.4(11) . . ?
F22 C32 F23 104.1(9) . . ?
F24 C32 F23 105.2(10) . . ?
F22 C32 C29 113.3(9) . . ?
F24 C32 C29 114.0(8) . . ?
F23 C32 C29 111.2(10) . . ?
C34 C33 C38 114.6(9) . . ?
C34 C33 B2 119.6(8) . . ?
C38 C33 B2 125.7(9) . . ?
C35 C34 C33 123.6(9) . . ?
C35 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C34 C35 C36 120.7(11) . . ?
C34 C35 C39 117.8(10) . . ?
C36 C35 C39 121.5(11) . . ?
C35 C36 C37 117.3(10) . . ?
C35 C36 H36 121.4 . . ?
C37 C36 H36 121.4 . . ?
C38 C37 C36 120.9(9) . . ?
C38 C37 C40 119.6(10) . . ?
C36 C37 C40 119.5(10) . . ?
C37 C38 C33 123.0(10) . . ?
C37 C38 H38 118.5 . . ?
C33 C38 H38 118.5 . . ?
F25 C39 F27 109.8(16) . . ?
F25 C39 F26 106.3(10) . . ?
F27 C39 F26 104.9(11) . . ?
F25 C39 C35 112.7(11) . . ?
F27 C39 C35 112.5(11) . . ?
F26 C39 C35 110.2(14) . . ?
F29 C40 F28 104.8(10) . . ?
F29 C40 F30 107.6(11) . . ?
F28 C40 F30 103.4(9) . . ?
F29 C40 C37 112.8(9) . . ?
F28 C40 C37 114.4(10) . . ?
F30 C40 C37 113.0(9) . . ?
C46 C41 C42 116.5(8) . . ?
C46 C41 B2 119.6(8) . . ?
C42 C41 B2 123.9(8) . . ?
C43 C42 C41 122.3(9) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C44 C43 C42 120.4(8) . . ?
C44 C43 C47 119.5(8) . . ?
C42 C43 C47 120.0(9) . . ?
C43 C44 C45 118.5(8) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C44 C45 C46 120.4(9) . . ?
C44 C45 C48 118.7(8) . . ?
C46 C45 C48 120.9(9) . . ?
C41 C46 C45 121.9(9) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
F32 C47 F31 106.5(7) . . ?
F32 C47 F33 106.0(10) . . ?
F31 C47 F33 106.3(8) . . ?
F32 C47 C43 115.1(8) . . ?
F31 C47 C43 112.1(10) . . ?
F33 C47 C43 110.4(7) . . ?
F35 C48 F34 107.6(10) . . ?
F35 C48 F36 105.5(9) . . ?
F34 C48 F36 106.5(8) . . ?
F35 C48 C45 112.5(8) . . ?
F34 C48 C45 112.7(9) . . ?
F36 C48 C45 111.7(9) . . ?
C50 C49 C54 117.1(8) . . ?
C50 C49 B2 120.3(7) . . ?
C54 C49 B2 122.4(8) . . ?
C49 C50 C51 121.9(8) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C52 C51 C50 120.8(9) . . ?
C52 C51 C55 118.6(9) . . ?
C50 C51 C55 120.7(9) . . ?
C51 C52 C53 117.5(8) . . ?
C51 C52 H52 121.3 . . ?
C53 C52 H52 121.3 . . ?
C54 C53 C52 121.6(8) . . ?
C54 C53 C56 121.2(9) . . ?
C52 C53 C56 117.1(8) . . ?
C53 C54 C49 121.0(8) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
F37 C55 F39 105.2(10) . . ?
F37 C55 F38 107.7(10) . . ?
F39 C55 F38 105.0(9) . . ?
F37 C55 C51 114.0(8) . . ?
F39 C55 C51 113.3(10) . . ?
F38 C55 C51 111.0(11) . . ?
F40 C56 F42 108.9(11) . . ?
F40 C56 F41 104.8(10) . . ?
F42 C56 F41 104.8(9) . . ?
F40 C56 C53 112.3(9) . . ?
F42 C56 C53 113.4(8) . . ?
F41 C56 C53 112.0(11) . . ?
C62 C57 C58 115.7(9) . . ?
C62 C57 B2 124.6(8) . . ?
C58 C57 B2 119.7(8) . . ?
C57 C58 C59 121.6(9) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C60 C59 C58 120.8(8) . . ?
C60 C59 C63 120.8(10) . . ?
C58 C59 C63 118.4(9) . . ?
C59 C60 C61 118.3(9) . . ?
C59 C60 H60 120.8 . . ?
C61 C60 H60 120.8 . . ?
C60 C61 C62 120.5(9) . . ?
C60 C61 C64 119.5(9) . . ?
C62 C61 C64 120.0(8) . . ?
C57 C62 C61 123.1(8) . . ?
C57 C62 H62 118.4 . . ?
C61 C62 H62 118.4 . . ?
F44 C63 F43 111.2(11) . . ?
F44 C63 F45 103.4(9) . . ?
F43 C63 F45 103.8(10) . . ?
F44 C63 C59 113.5(9) . . ?
F43 C63 C59 113.4(8) . . ?
F45 C63 C59 110.7(11) . . ?
F48 C64 F46 105.3(9) . . ?
F48 C64 F47 106.3(8) . . ?
F46 C64 F47 105.8(10) . . ?
F48 C64 C61 114.3(9) . . ?
F46 C64 C61 112.1(8) . . ?
F47 C64 C61 112.3(8) . . ?
C70 C65 C66 115.7(8) . . ?
C70 C65 B3 119.1(8) . . ?
C66 C65 B3 125.1(8) . . ?
C67 C66 C65 121.0(9) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C68 C67 C66 122.1(8) . . ?
C68 C67 C71 119.7(8) . . ?
C66 C67 C71 118.2(9) . . ?
C69 C68 C67 117.8(8) . . ?
C69 C68 H68 121.1 . . ?
C67 C68 H68 121.1 . . ?
C68 C69 C70 120.3(8) . . ?
C68 C69 C72 120.2(8) . . ?
C70 C69 C72 119.4(8) . . ?
C65 C70 C69 123.0(8) . . ?
C65 C70 H70 118.5 . . ?
C69 C70 H70 118.5 . . ?
F49 C71 F51 107.5(8) . . ?
F49 C71 F50 108.8(9) . . ?
F51 C71 F50 103.4(8) . . ?
F49 C71 C67 114.9(8) . . ?
F51 C71 C67 111.4(9) . . ?
F50 C71 C67 110.3(8) . . ?
F53 C72 F54 106.1(10) . . ?
F53 C72 F52 105.7(8) . . ?
F54 C72 F52 104.7(9) . . ?
F53 C72 C69 113.7(8) . . ?
F54 C72 C69 112.9(8) . . ?
F52 C72 C69 113.0(9) . . ?
C78 C73 C74 115.1(9) . . ?
C78 C73 B3 122.2(8) . . ?
C74 C73 B3 122.5(9) . . ?
C75 C74 C73 122.6(10) . . ?
C75 C74 H74 118.7 . . ?
C73 C74 H74 118.7 . . ?
C76 C75 C74 120.7(9) . . ?
C76 C75 C79 119.4(10) . . ?
C74 C75 C79 119.8(9) . . ?
C75 C76 C77 117.9(10) . . ?
C75 C76 H76 121.1 . . ?
C77 C76 H76 121.1 . . ?
C78 C77 C76 120.8(10) . . ?
C78 C77 C80 119.2(9) . . ?
C76 C77 C80 119.9(10) . . ?
C77 C78 C73 122.8(9) . . ?
C77 C78 H78 118.6 . . ?
C73 C78 H78 118.6 . . ?
F55 C79 F56 107.2(11) . . ?
F55 C79 F57 105.4(9) . . ?
F56 C79 F57 104.7(9) . . ?
F55 C79 C75 112.7(8) . . ?
F56 C79 C75 113.2(8) . . ?
F57 C79 C75 112.9(10) . . ?
F58 C80 F60 105.9(9) . . ?
F58 C80 F59 105.7(9) . . ?
F60 C80 F59 106.8(10) . . ?
F58 C80 C77 113.1(10) . . ?
F60 C80 C77 111.6(9) . . ?
F59 C80 C77 113.2(9) . . ?
C86 C81 C82 116.8(8) . . ?
C86 C81 B3 120.7(7) . . ?
C82 C81 B3 122.2(7) . . ?
C83 C82 C81 121.9(8) . . ?
C83 C82 H82 119.1 . . ?
C81 C82 H82 119.1 . . ?
C84 C83 C82 119.9(8) . . ?
C84 C83 C87 119.0(8) . . ?
C82 C83 C87 121.0(8) . . ?
C83 C84 C85 119.1(8) . . ?
C83 C84 H84 120.4 . . ?
C85 C84 H84 120.4 . . ?
C86 C85 C84 120.2(8) . . ?
C86 C85 C88 121.2(8) . . ?
C84 C85 C88 118.6(9) . . ?
C85 C86 C81 122.1(8) . . ?
C85 C86 H86 119.0 . . ?
C81 C86 H86 119.0 . . ?
F63 C87 F62 107.4(9) . . ?
F63 C87 F61 105.4(10) . . ?
F62 C87 F61 103.0(9) . . ?
F63 C87 C83 115.2(9) . . ?
F62 C87 C83 114.0(9) . . ?
F61 C87 C83 110.8(9) . . ?
F66 C88 F64 106.1(9) . . ?
F66 C88 F65 106.4(9) . . ?
F64 C88 F65 105.3(9) . . ?
F66 C88 C85 113.5(10) . . ?
F64 C88 C85 112.9(9) . . ?
F65 C88 C85 112.0(9) . . ?
C90 C89 C94 115.5(8) . . ?
C90 C89 B3 124.3(7) . . ?
C94 C89 B3 120.2(8) . . ?
C89 C90 C91 123.4(8) . . ?
C89 C90 H90 118.3 . . ?
C91 C90 H90 118.3 . . ?
C92 C91 C90 119.8(9) . . ?
C92 C91 C95 120.1(9) . . ?
C90 C91 C95 120.1(8) . . ?
C93 C92 C91 118.3(10) . . ?
C93 C92 H92 120.8 . . ?
C91 C92 H92 120.8 . . ?
C92 C93 C94 121.3(9) . . ?
C92 C93 C96 119.3(10) . . ?
C94 C93 C96 119.3(10) . . ?
C93 C94 C89 121.6(9) . . ?
C93 C94 H94 119.2 . . ?
C89 C94 H94 119.2 . . ?
F68 C95 F69 106.4(9) . . ?
F68 C95 F67 106.7(9) . . ?
F69 C95 F67 106.7(10) . . ?
F68 C95 C91 114.0(9) . . ?
F69 C95 C91 111.8(9) . . ?
F67 C95 C91 110.9(8) . . ?
F72B C96 F70B 110(2) . . ?
F72A C96 F70A 112.3(15) . . ?
F72A C96 F71A 104.3(13) . . ?
F70A C96 F71A 103.3(13) . . ?
F72B C96 F71B 104(2) . . ?
F70B C96 F71B 99(2) . . ?
F72B C96 C93 115.5(17) . . ?
F70B C96 C93 114.6(15) . . ?
F72A C96 C93 114.2(10) . . ?
F70A C96 C93 112.0(11) . . ?
F71A C96 C93 109.9(12) . . ?
F71B C96 C93 112.4(13) . . ?
O1 C97 C98 109.8(9) . . ?
O1 C97 H97A 109.7 . . ?
C98 C97 H97A 109.7 . . ?
O1 C97 H97B 109.7 . . ?
C98 C97 H97B 109.7 . . ?
H97A C97 H97B 108.2 . . ?
C97 C98 S1 114.4(8) . . ?
C97 C98 H98A 108.7 . . ?
S1 C98 H98A 108.7 . . ?
C97 C98 H98B 108.7 . . ?
S1 C98 H98B 108.7 . . ?
H98A C98 H98B 107.6 . . ?
C100 C99 S1 111.4(8) . . ?
C100 C99 H99A 109.4 . . ?
S1 C99 H99A 109.4 . . ?
C100 C99 H99B 109.4 . . ?
S1 C99 H99B 109.4 . . ?
H99A C99 H99B 108.0 . . ?
C99 C100 S2 113.4(7) . . ?
C99 C100 H10A 108.9 . . ?
S2 C100 H10A 108.9 . . ?
C99 C100 H10B 108.9 . . ?
S2 C100 H10B 108.9 . . ?
H10A C100 H10B 107.7 . . ?
C102 C101 S2 115.6(8) . . ?
C102 C101 H10C 108.4 . . ?
S2 C101 H10C 108.4 . . ?
C102 C101 H10D 108.4 . . ?
S2 C101 H10D 108.4 . . ?
H10C C101 H10D 107.4 . . ?
O2 C102 C101 109.2(8) . . ?
O2 C102 H10E 109.8 . . ?
C101 C102 H10E 109.8 . . ?
O2 C102 H10F 109.8 . . ?
C101 C102 H10F 109.8 . . ?
H10E C102 H10F 108.3 . . ?
O2 C103 C104 107.5(8) . . ?
O2 C103 H10G 110.2 . . ?
C104 C103 H10G 110.2 . . ?
O2 C103 H10H 110.2 . . ?
C104 C103 H10H 110.2 . . ?
H10G C103 H10H 108.5 . . ?
C103 C104 S3 110.4(9) . . ?
C103 C104 H10I 109.6 . . ?
S3 C104 H10I 109.6 . . ?
C103 C104 H10J 109.6 . . ?
S3 C104 H10J 109.6 . . ?
H10I C104 H10J 108.1 . . ?
C106 C105 S3 117.7(8) . . ?
C106 C105 H10K 107.9 . . ?
S3 C105 H10K 107.9 . . ?
C106 C105 H10L 107.9 . . ?
S3 C105 H10L 107.9 . . ?
H10K C105 H10L 107.2 . . ?
C105 C106 S4 116.5(8) . . ?
C105 C106 H10M 108.2 . . ?
S4 C106 H10M 108.2 . . ?
C105 C106 H10N 108.2 . . ?
S4 C106 H10N 108.2 . . ?
H10M C106 H10N 107.3 . . ?
C108 C107 S4 112.5(7) . . ?
C108 C107 H10O 109.1 . . ?
S4 C107 H10O 109.1 . . ?
C108 C107 H10P 109.1 . . ?
S4 C107 H10P 109.1 . . ?
H10O C107 H10P 107.8 . . ?
O1 C108 C107 110.6(9) . . ?
O1 C108 H10Q 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
O1 C108 H10R 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10Q C108 H10R 108.1 . . ?
O3 C109 C110 109.4(10) . . ?
O3 C109 H10S 109.8 . . ?
C110 C109 H10S 109.8 . . ?
O3 C109 H10T 109.8 . . ?
C110 C109 H10T 109.8 . . ?
H10S C109 H10T 108.2 . . ?
C109 C110 S5 116.8(9) . . ?
C109 C110 H11A 108.1 . . ?
S5 C110 H11A 108.1 . . ?
C109 C110 H11B 108.1 . . ?
S5 C110 H11B 108.1 . . ?
H11A C110 H11B 107.3 . . ?
C112 C111 S5 121.8(10) . . ?
C112 C111 H11C 106.9 . . ?
S5 C111 H11C 106.9 . . ?
C112 C111 H11D 106.9 . . ?
S5 C111 H11D 106.9 . . ?
H11C C111 H11D 106.7 . . ?
C111 C112 S6 121.3(9) . . ?
C111 C112 H11E 107.0 . . ?
S6 C112 H11E 107.0 . . ?
C111 C112 H11F 107.0 . . ?
S6 C112 H11F 107.0 . . ?
H11E C112 H11F 106.7 . . ?
C114 C113 S6 115.9(9) . . ?
C114 C113 H11G 108.3 . . ?
S6 C113 H11G 108.3 . . ?
C114 C113 H11H 108.3 . . ?
S6 C113 H11H 108.3 . . ?
H11G C113 H11H 107.4 . . ?
O4 C114 C113 108.7(10) . . ?
O4 C114 H11I 109.9 . . ?
C113 C114 H11I 109.9 . . ?
O4 C114 H11J 109.9 . . ?
C113 C114 H11J 109.9 . . ?
H11I C114 H11J 108.3 . . ?
O4 C115 C116 109.2(9) . . ?
O4 C115 H11K 109.8 . . ?
C116 C115 H11K 109.8 . . ?
O4 C115 H11L 109.8 . . ?
C116 C115 H11L 109.8 . . ?
H11K C115 H11L 108.3 . . ?
C115 C116 S7 110.4(8) . . ?
C115 C116 H11M 109.6 . . ?
S7 C116 H11M 109.6 . . ?
C115 C116 H11N 109.6 . . ?
S7 C116 H11N 109.6 . . ?
H11M C116 H11N 108.1 . . ?
C118 C117 S7 117.5(9) . . ?
C118 C117 H11O 107.9 . . ?
S7 C117 H11O 107.9 . . ?
C118 C117 H11P 107.9 . . ?
S7 C117 H11P 107.9 . . ?
H11O C117 H11P 107.2 . . ?
C117 C118 S8 116.2(8) . . ?
C117 C118 H11Q 108.2 . . ?
S8 C118 H11Q 108.2 . . ?
C117 C118 H11R 108.2 . . ?
S8 C118 H11R 108.2 . . ?
H11Q C118 H11R 107.4 . . ?
C120 C119 S8 109.9(9) . . ?
C120 C119 H11S 109.7 . . ?
S8 C119 H11S 109.7 . . ?
C120 C119 H11T 109.7 . . ?
S8 C119 H11T 109.7 . . ?
H11S C119 H11T 108.2 . . ?
O3 C120 C119 109.1(9) . . ?
O3 C120 H12A 109.9 . . ?
C119 C120 H12A 109.9 . . ?
O3 C120 H12B 109.9 . . ?
C119 C120 H12B 109.9 . . ?
H12A C120 H12B 108.3 . . ?
O5 C121 C122 111.0(9) . . ?
O5 C121 H12C 109.4 . . ?
C122 C121 H12C 109.4 . . ?
O5 C121 H12D 109.4 . . ?
C122 C121 H12D 109.4 . . ?
H12C C121 H12D 108.0 . . ?
C121 C122 S9 116.6(8) . . ?
C121 C122 H12E 108.1 . . ?
S9 C122 H12E 108.1 . . ?
C121 C122 H12F 108.1 . . ?
S9 C122 H12F 108.1 . . ?
H12E C122 H12F 107.3 . . ?
C124 C123 S9 119.2(8) . . ?
C124 C123 H12G 107.5 . . ?
S9 C123 H12G 107.5 . . ?
C124 C123 H12H 107.5 . . ?
S9 C123 H12H 107.5 . . ?
H12G C123 H12H 107.0 . . ?
C123 C124 S10 116.5(8) . . ?
C123 C124 H12I 108.2 . . ?
S10 C124 H12I 108.2 . . ?
C123 C124 H12J 108.2 . . ?
S10 C124 H12J 108.2 . . ?
H12I C124 H12J 107.3 . . ?
C126 C125 S10 110.5(8) . . ?
C126 C125 H12K 109.6 . . ?
S10 C125 H12K 109.6 . . ?
C126 C125 H12L 109.6 . . ?
S10 C125 H12L 109.6 . . ?
H12K C125 H12L 108.1 . . ?
O6 C126 C125 109.6(8) . . ?
O6 C126 H12M 109.8 . . ?
C125 C126 H12M 109.8 . . ?
O6 C126 H12N 109.8 . . ?
C125 C126 H12N 109.8 . . ?
H12M C126 H12N 108.2 . . ?
O6 C127 C128 108.4(8) . . ?
O6 C127 H12O 110.0 . . ?
C128 C127 H12O 110.0 . . ?
O6 C127 H12P 110.0 . . ?
C128 C127 H12P 110.0 . . ?
H12O C127 H12P 108.4 . . ?
C127 C128 S11 115.6(8) . . ?
C127 C128 H12Q 108.4 . . ?
S11 C128 H12Q 108.4 . . ?
C127 C128 H12R 108.4 . . ?
S11 C128 H12R 108.4 . . ?
H12Q C128 H12R 107.4 . . ?
C130 C129 S11 118.1(9) . . ?
C130 C129 H12S 107.8 . . ?
S11 C129 H12S 107.8 . . ?
C130 C129 H12T 107.8 . . ?
S11 C129 H12T 107.8 . . ?
H12S C129 H12T 107.1 . . ?
C129 C130 S12 116.7(8) . . ?
C129 C130 H13A 108.1 . . ?
S12 C130 H13A 108.1 . . ?
C129 C130 H13B 108.1 . . ?
S12 C130 H13B 108.1 . . ?
H13A C130 H13B 107.3 . . ?
C132 C131 S12 113.7(9) . . ?
C132 C131 H13C 108.8 . . ?
S12 C131 H13C 108.8 . . ?
C132 C131 H13D 108.8 . . ?
S12 C131 H13D 108.8 . . ?
H13C C131 H13D 107.7 . . ?
O5 C132 C131 110.6(10) . . ?
O5 C132 H13E 109.5 . . ?
C131 C132 H13E 109.5 . . ?
O5 C132 H13F 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13E C132 H13F 108.1 . . ?
O2 Li1 O1 173.4(9) . . ?
O2 Li1 S3 80.9(6) . . ?
O1 Li1 S3 92.6(6) . . ?
O2 Li1 S1 100.1(6) . . ?
O1 Li1 S1 82.1(6) . . ?
S3 Li1 S1 97.5(5) . . ?
O2 Li1 S2 84.2(6) . . ?
O1 Li1 S2 102.3(7) . . ?
S3 Li1 S2 164.7(7) . . ?
S1 Li1 S2 81.5(4) . . ?
O2 Li1 S4 98.1(7) . . ?
O1 Li1 S4 79.9(5) . . ?
S3 Li1 S4 85.6(5) . . ?
S1 Li1 S4 161.8(7) . . ?
S2 Li1 S4 100.2(5) . . ?
O3 Li2 O4 177.2(10) . . ?
O3 Li2 S8 83.3(6) . . ?
O4 Li2 S8 97.3(6) . . ?
O3 Li2 S5 80.9(6) . . ?
O4 Li2 S5 98.3(6) . . ?
S8 Li2 S5 163.6(7) . . ?
O3 Li2 S6 96.2(6) . . ?
O4 Li2 S6 81.1(6) . . ?
S8 Li2 S6 96.4(6) . . ?
S5 Li2 S6 81.1(5) . . ?
O3 Li2 S7 103.7(7) . . ?
O4 Li2 S7 79.1(5) . . ?
S8 Li2 S7 82.1(5) . . ?
S5 Li2 S7 105.7(6) . . ?
S6 Li2 S7 159.8(7) . . ?
O6 Li3 O5 174.2(9) . . ?
O6 Li3 S11 82.1(6) . . ?
O5 Li3 S11 98.2(7) . . ?
O6 Li3 S9 101.4(8) . . ?
O5 Li3 S9 84.3(6) . . ?
S11 Li3 S9 99.0(6) . . ?
O6 Li3 S10 83.9(6) . . ?
O5 Li3 S10 95.7(6) . . ?
S11 Li3 S10 166.0(8) . . ?
S9 Li3 S10 83.3(5) . . ?
O6 Li3 S12 94.0(6) . . ?
O5 Li3 S12 80.3(6) . . ?
S11 Li3 S12 83.4(5) . . ?
S9 Li3 S12 164.5(8) . . ?
S10 Li3 S12 98.0(5) . . ?
C17 B1 C1 112.9(7) . . ?
C17 B1 C25 114.0(8) . . ?
C1 B1 C25 106.0(8) . . ?
C17 B1 C9 101.3(8) . . ?
C1 B1 C9 112.1(7) . . ?
C25 B1 C9 110.7(7) . . ?
C57 B2 C33 112.3(7) . . ?
C57 B2 C49 112.7(7) . . ?
C33 B2 C49 102.3(8) . . ?
C57 B2 C41 106.5(8) . . ?
C33 B2 C41 111.6(7) . . ?
C49 B2 C41 111.5(7) . . ?
C65 B3 C89 106.8(8) . . ?
C65 B3 C81 111.2(7) . . ?
C89 B3 C81 111.9(7) . . ?
C65 B3 C73 113.2(8) . . ?
C89 B3 C73 111.4(7) . . ?
C81 B3 C73 102.4(8) . . ?
C108 O1 C97 112.5(8) . . ?
C108 O1 Li1 114.3(8) . . ?
C97 O1 Li1 119.7(7) . . ?
C102 O2 C103 111.8(8) . . ?
C102 O2 Li1 115.3(8) . . ?
C103 O2 Li1 116.2(8) . . ?
C109 O3 C120 110.0(9) . . ?
C109 O3 Li2 118.6(9) . . ?
C120 O3 Li2 116.1(9) . . ?
C114 O4 C115 112.4(9) . . ?
C114 O4 Li2 119.3(8) . . ?
C115 O4 Li2 112.2(8) . . ?
C121 O5 C132 113.2(9) . . ?
C121 O5 Li3 117.3(8) . . ?
C132 O5 Li3 114.1(8) . . ?
C126 O6 C127 110.7(8) . . ?
C126 O6 Li3 114.6(8) . . ?
C127 O6 Li3 116.9(8) . . ?
C99 S1 C98 103.0(5) . . ?
C99 S1 Li1 103.1(5) . . ?
C98 S1 Li1 91.5(5) . . ?
C100 S2 C101 101.4(6) . . ?
C100 S2 Li1 103.1(5) . . ?
C101 S2 Li1 88.9(5) . . ?
C105 S3 C104 103.2(6) . . ?
C105 S3 Li1 101.0(5) . . ?
C104 S3 Li1 94.4(5) . . ?
C107 S4 C106 101.3(6) . . ?
C107 S4 Li1 95.1(5) . . ?
C106 S4 Li1 100.2(5) . . ?
C110 S5 C111 104.3(8) . . ?
C110 S5 Li2 93.5(6) . . ?
C111 S5 Li2 105.3(6) . . ?
C113 S6 C112 106.0(6) . . ?
C113 S6 Li2 92.4(5) . . ?
C112 S6 Li2 106.3(6) . . ?
C116 S7 C117 99.8(6) . . ?
C116 S7 Li2 94.0(5) . . ?
C117 S7 Li2 103.0(5) . . ?
C119 S8 C118 102.3(6) . . ?
C119 S8 Li2 90.8(6) . . ?
C118 S8 Li2 104.5(5) . . ?
C123 S9 C122 105.3(6) . . ?
C123 S9 Li3 106.1(5) . . ?
C122 S9 Li3 91.2(6) . . ?
C125 S10 C124 102.6(6) . . ?
C125 S10 Li3 89.0(5) . . ?
C124 S10 Li3 103.9(5) . . ?
C129 S11 C128 104.1(6) . . ?
C129 S11 Li3 103.3(5) . . ?
C128 S11 Li3 94.5(5) . . ?
C131 S12 C130 101.5(7) . . ?
C131 S12 Li3 94.7(5) . . ?
C130 S12 Li3 103.6(5) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.2(13) . . . . ?
B1 C1 C2 C3 179.4(8) . . . . ?
C1 C2 C3 C4 0.5(14) . . . . ?
C1 C2 C3 C7 -179.2(9) . . . . ?
C2 C3 C4 C5 -0.7(14) . . . . ?
C7 C3 C4 C5 179.0(9) . . . . ?
C3 C4 C5 C6 -1.0(15) . . . . ?
C3 C4 C5 C8 179.2(9) . . . . ?
C4 C5 C6 C1 2.8(15) . . . . ?
C8 C5 C6 C1 -177.5(9) . . . . ?
C2 C1 C6 C5 -2.8(13) . . . . ?
B1 C1 C6 C5 178.9(9) . . . . ?
C4 C3 C7 F1 151.1(9) . . . . ?
C2 C3 C7 F1 -29.2(13) . . . . ?
C4 C3 C7 F2 -90.7(11) . . . . ?
C2 C3 C7 F2 89.0(12) . . . . ?
C4 C3 C7 F3 29.8(14) . . . . ?
C2 C3 C7 F3 -150.5(10) . . . . ?
C6 C5 C8 F5B -57(3) . . . . ?
C4 C5 C8 F5B 123(2) . . . . ?
C6 C5 C8 F5A 130.1(16) . . . . ?
C4 C5 C8 F5A -50.1(19) . . . . ?
C6 C5 C8 F4B 87(3) . . . . ?
C4 C5 C8 F4B -93(3) . . . . ?
C6 C5 C8 F4A -107.9(15) . . . . ?
C4 C5 C8 F4A 71.8(16) . . . . ?
C6 C5 C8 F6A 5.9(16) . . . . ?
C4 C5 C8 F6A -174.3(11) . . . . ?
C6 C5 C8 F6B -159(2) . . . . ?
C4 C5 C8 F6B 21(2) . . . . ?
C14 C9 C10 C11 1.7(14) . . . . ?
B1 C9 C10 C11 -170.7(9) . . . . ?
C9 C10 C11 C12 -2.7(16) . . . . ?
C9 C10 C11 C15 176.9(10) . . . . ?
C10 C11 C12 C13 2.6(17) . . . . ?
C15 C11 C12 C13 -177.0(10) . . . . ?
C11 C12 C13 C14 -1.6(17) . . . . ?
C11 C12 C13 C16 178.9(11) . . . . ?
C12 C13 C14 C9 0.8(16) . . . . ?
C16 C13 C14 C9 -179.8(11) . . . . ?
C10 C9 C14 C13 -0.8(15) . . . . ?
B1 C9 C14 C13 171.6(10) . . . . ?
C10 C11 C15 F9 -122.3(12) . . . . ?
C12 C11 C15 F9 57.3(15) . . . . ?
C10 C11 C15 F8 122.3(11) . . . . ?
C12 C11 C15 F8 -58.1(14) . . . . ?
C10 C11 C15 F7 2.9(16) . . . . ?
C12 C11 C15 F7 -177.5(10) . . . . ?
C12 C13 C16 F11 60.8(15) . . . . ?
C14 C13 C16 F11 -118.7(12) . . . . ?
C12 C13 C16 F12 -177.5(11) . . . . ?
C14 C13 C16 F12 3.1(18) . . . . ?
C12 C13 C16 F10 -57.2(15) . . . . ?
C14 C13 C16 F10 123.3(12) . . . . ?
C22 C17 C18 C19 0.0(13) . . . . ?
B1 C17 C18 C19 172.0(8) . . . . ?
C17 C18 C19 C20 0.2(15) . . . . ?
C17 C18 C19 C23 -179.8(9) . . . . ?
C18 C19 C20 C21 0.2(14) . . . . ?
C23 C19 C20 C21 -179.8(9) . . . . ?
C19 C20 C21 C22 -0.8(14) . . . . ?
C19 C20 C21 C24 177.9(9) . . . . ?
C20 C21 C22 C17 1.1(14) . . . . ?
C24 C21 C22 C17 -177.7(9) . . . . ?
C18 C17 C22 C21 -0.6(13) . . . . ?
B1 C17 C22 C21 -172.3(9) . . . . ?
C20 C19 C23 F15 -21.2(14) . . . . ?
C18 C19 C23 F15 158.8(9) . . . . ?
C20 C19 C23 F13 -143.0(10) . . . . ?
C18 C19 C23 F13 37.0(13) . . . . ?
C20 C19 C23 F14 98.7(11) . . . . ?
C18 C19 C23 F14 -81.3(11) . . . . ?
C22 C21 C24 F16 -166.3(10) . . . . ?
C20 C21 C24 F16 15.0(15) . . . . ?
C22 C21 C24 F17 74.9(13) . . . . ?
C20 C21 C24 F17 -103.8(12) . . . . ?
C22 C21 C24 F18 -45.2(14) . . . . ?
C20 C21 C24 F18 136.0(11) . . . . ?
C30 C25 C26 C27 1.6(14) . . . . ?
B1 C25 C26 C27 179.4(9) . . . . ?
C25 C26 C27 C28 -3.4(14) . . . . ?
C25 C26 C27 C31 178.7(9) . . . . ?
C26 C27 C28 C29 2.9(14) . . . . ?
C31 C27 C28 C29 -179.2(9) . . . . ?
C27 C28 C29 C30 -0.8(14) . . . . ?
C27 C28 C29 C32 -179.4(9) . . . . ?
C26 C25 C30 C29 0.5(14) . . . . ?
B1 C25 C30 C29 -177.3(9) . . . . ?
C28 C29 C30 C25 -0.9(14) . . . . ?
C32 C29 C30 C25 177.6(10) . . . . ?
C28 C27 C31 F20 177.2(9) . . . . ?
C26 C27 C31 F20 -4.9(14) . . . . ?
C28 C27 C31 F21 -61.3(12) . . . . ?
C26 C27 C31 F21 116.6(10) . . . . ?
C28 C27 C31 F19 53.5(13) . . . . ?
C26 C27 C31 F19 -128.6(10) . . . . ?
C28 C29 C32 F22 22.4(15) . . . . ?
C30 C29 C32 F22 -156.1(10) . . . . ?
C28 C29 C32 F24 146.9(10) . . . . ?
C30 C29 C32 F24 -31.6(15) . . . . ?
C28 C29 C32 F23 -94.4(12) . . . . ?
C30 C29 C32 F23 87.0(12) . . . . ?
C38 C33 C34 C35 0.2(14) . . . . ?
B2 C33 C34 C35 175.7(9) . . . . ?
C33 C34 C35 C36 1.4(17) . . . . ?
C33 C34 C35 C39 179.9(11) . . . . ?
C34 C35 C36 C37 -2.2(16) . . . . ?
C39 C35 C36 C37 179.2(12) . . . . ?
C35 C36 C37 C38 1.6(15) . . . . ?
C35 C36 C37 C40 179.7(10) . . . . ?
C36 C37 C38 C33 -0.1(15) . . . . ?
C40 C37 C38 C33 -178.2(9) . . . . ?
C34 C33 C38 C37 -0.8(13) . . . . ?
B2 C33 C38 C37 -176.0(9) . . . . ?
C34 C35 C39 F25 55.7(17) . . . . ?
C36 C35 C39 F25 -125.7(13) . . . . ?
C34 C35 C39 F27 -179.4(12) . . . . ?
C36 C35 C39 F27 -1(2) . . . . ?
C34 C35 C39 F26 -62.8(15) . . . . ?
C36 C35 C39 F26 115.8(12) . . . . ?
C38 C37 C40 F29 -50.1(15) . . . . ?
C36 C37 C40 F29 131.8(12) . . . . ?
C38 C37 C40 F28 -169.7(10) . . . . ?
C36 C37 C40 F28 12.1(15) . . . . ?
C38 C37 C40 F30 72.3(13) . . . . ?
C36 C37 C40 F30 -105.9(13) . . . . ?
C46 C41 C42 C43 1.0(13) . . . . ?
B2 C41 C42 C43 -180.0(8) . . . . ?
C41 C42 C43 C44 -2.0(14) . . . . ?
C41 C42 C43 C47 177.7(8) . . . . ?
C42 C43 C44 C45 1.1(13) . . . . ?
C47 C43 C44 C45 -178.5(8) . . . . ?
C43 C44 C45 C46 0.7(14) . . . . ?
C43 C44 C45 C48 -179.8(9) . . . . ?
C42 C41 C46 C45 0.8(13) . . . . ?
B2 C41 C46 C45 -178.3(8) . . . . ?
C44 C45 C46 C41 -1.6(14) . . . . ?
C48 C45 C46 C41 178.8(9) . . . . ?
C44 C43 C47 F32 -154.5(9) . . . . ?
C42 C43 C47 F32 25.8(13) . . . . ?
C44 C43 C47 F31 -32.6(12) . . . . ?
C42 C43 C47 F31 147.8(8) . . . . ?
C44 C43 C47 F33 85.6(12) . . . . ?
C42 C43 C47 F33 -94.0(10) . . . . ?
C44 C45 C48 F35 153.6(9) . . . . ?
C46 C45 C48 F35 -26.8(14) . . . . ?
C44 C45 C48 F34 31.8(13) . . . . ?
C46 C45 C48 F34 -148.6(9) . . . . ?
C44 C45 C48 F36 -88.0(11) . . . . ?
C46 C45 C48 F36 91.6(11) . . . . ?
C54 C49 C50 C51 -0.8(15) . . . . ?
B2 C49 C50 C51 174.8(9) . . . . ?
C49 C50 C51 C52 0.9(16) . . . . ?
C49 C50 C51 C55 180.0(10) . . . . ?
C50 C51 C52 C53 -1.6(16) . . . . ?
C55 C51 C52 C53 179.2(10) . . . . ?
C51 C52 C53 C54 2.5(17) . . . . ?
C51 C52 C53 C56 -177.6(10) . . . . ?
C52 C53 C54 C49 -2.5(16) . . . . ?
C56 C53 C54 C49 177.6(10) . . . . ?
C50 C49 C54 C53 1.6(14) . . . . ?
B2 C49 C54 C53 -173.9(9) . . . . ?
C52 C51 C55 F37 160.2(11) . . . . ?
C50 C51 C55 F37 -18.9(16) . . . . ?
C52 C51 C55 F39 40.0(16) . . . . ?
C50 C51 C55 F39 -139.2(11) . . . . ?
C52 C51 C55 F38 -77.9(14) . . . . ?
C50 C51 C55 F38 102.9(12) . . . . ?
C54 C53 C56 F40 -130.7(12) . . . . ?
C52 C53 C56 F40 49.3(15) . . . . ?
C54 C53 C56 F42 -6.8(16) . . . . ?
C52 C53 C56 F42 173.3(10) . . . . ?
C54 C53 C56 F41 111.6(12) . . . . ?
C52 C53 C56 F41 -68.3(13) . . . . ?
C62 C57 C58 C59 -1.0(13) . . . . ?
B2 C57 C58 C59 -178.9(8) . . . . ?
C57 C58 C59 C60 1.5(14) . . . . ?
C57 C58 C59 C63 -177.7(9) . . . . ?
C58 C59 C60 C61 -0.2(14) . . . . ?
C63 C59 C60 C61 179.0(9) . . . . ?
C59 C60 C61 C62 -1.6(14) . . . . ?
C59 C60 C61 C64 178.9(9) . . . . ?
C58 C57 C62 C61 -0.9(13) . . . . ?
B2 C57 C62 C61 177.0(8) . . . . ?
C60 C61 C62 C57 2.2(14) . . . . ?
C64 C61 C62 C57 -178.3(9) . . . . ?
C60 C59 C63 F44 -88.5(15) . . . . ?
C58 C59 C63 F44 90.7(12) . . . . ?
C60 C59 C63 F43 143.4(12) . . . . ?
C58 C59 C63 F43 -37.4(16) . . . . ?
C60 C59 C63 F45 27.2(13) . . . . ?
C58 C59 C63 F45 -153.6(9) . . . . ?
C60 C61 C64 F48 158.1(9) . . . . ?
C62 C61 C64 F48 -21.4(13) . . . . ?
C60 C61 C64 F46 -82.2(11) . . . . ?
C62 C61 C64 F46 98.3(11) . . . . ?
C60 C61 C64 F47 36.8(13) . . . . ?
C62 C61 C64 F47 -142.7(9) . . . . ?
C70 C65 C66 C67 2.1(14) . . . . ?
B3 C65 C66 C67 -179.6(9) . . . . ?
C65 C66 C67 C68 -2.1(15) . . . . ?
C65 C66 C67 C71 179.4(9) . . . . ?
C66 C67 C68 C69 -0.4(14) . . . . ?
C71 C67 C68 C69 178.0(9) . . . . ?
C67 C68 C69 C70 2.8(14) . . . . ?
C67 C68 C69 C72 179.5(9) . . . . ?
C66 C65 C70 C69 0.3(14) . . . . ?
B3 C65 C70 C69 -178.1(9) . . . . ?
C68 C69 C70 C65 -2.8(14) . . . . ?
C72 C69 C70 C65 -179.6(9) . . . . ?
C68 C67 C71 F49 161.6(9) . . . . ?
C66 C67 C71 F49 -20.0(13) . . . . ?
C68 C67 C71 F51 -75.9(11) . . . . ?
C66 C67 C71 F51 102.5(11) . . . . ?
C68 C67 C71 F50 38.3(13) . . . . ?
C66 C67 C71 F50 -143.3(9) . . . . ?
C68 C69 C72 F53 13.8(15) . . . . ?
C70 C69 C72 F53 -169.4(9) . . . . ?
C68 C69 C72 F54 134.7(10) . . . . ?
C70 C69 C72 F54 -48.5(13) . . . . ?
C68 C69 C72 F52 -106.8(10) . . . . ?
C70 C69 C72 F52 70.0(12) . . . . ?
C78 C73 C74 C75 -2.4(14) . . . . ?
B3 C73 C74 C75 -177.1(9) . . . . ?
C73 C74 C75 C76 -0.1(16) . . . . ?
C73 C74 C75 C79 -175.9(9) . . . . ?
C74 C75 C76 C77 1.7(15) . . . . ?
C79 C75 C76 C77 177.5(9) . . . . ?
C75 C76 C77 C78 -0.7(15) . . . . ?
C75 C76 C77 C80 178.9(10) . . . . ?
C76 C77 C78 C73 -2.0(16) . . . . ?
C80 C77 C78 C73 178.4(10) . . . . ?
C74 C73 C78 C77 3.5(14) . . . . ?
B3 C73 C78 C77 178.2(9) . . . . ?
C76 C75 C79 F55 156.9(11) . . . . ?
C74 C75 C79 F55 -27.3(15) . . . . ?
C76 C75 C79 F56 -81.3(14) . . . . ?
C74 C75 C79 F56 94.6(12) . . . . ?
C76 C75 C79 F57 37.5(14) . . . . ?
C74 C75 C79 F57 -146.6(10) . . . . ?
C78 C77 C80 F58 -50.5(14) . . . . ?
C76 C77 C80 F58 129.9(10) . . . . ?
C78 C77 C80 F60 68.8(13) . . . . ?
C76 C77 C80 F60 -110.8(11) . . . . ?
C78 C77 C80 F59 -170.7(10) . . . . ?
C76 C77 C80 F59 9.7(15) . . . . ?
C86 C81 C82 C83 -1.9(14) . . . . ?
B3 C81 C82 C83 -175.4(9) . . . . ?
C81 C82 C83 C84 0.5(15) . . . . ?
C81 C82 C83 C87 177.9(10) . . . . ?
C82 C83 C84 C85 1.6(16) . . . . ?
C87 C83 C84 C85 -175.8(10) . . . . ?
C83 C84 C85 C86 -2.4(16) . . . . ?
C83 C84 C85 C88 178.8(10) . . . . ?
C84 C85 C86 C81 1.0(16) . . . . ?
C88 C85 C86 C81 179.8(10) . . . . ?
C82 C81 C86 C85 1.1(15) . . . . ?
B3 C81 C86 C85 174.8(10) . . . . ?
C84 C83 C87 F63 -28.1(16) . . . . ?
C82 C83 C87 F63 154.5(11) . . . . ?
C84 C83 C87 F62 -152.9(10) . . . . ?
C82 C83 C87 F62 29.6(15) . . . . ?
C84 C83 C87 F61 91.5(12) . . . . ?
C82 C83 C87 F61 -86.0(12) . . . . ?
C86 C85 C88 F66 -91.5(13) . . . . ?
C84 C85 C88 F66 87.3(13) . . . . ?
C86 C85 C88 F64 147.7(10) . . . . ?
C84 C85 C88 F64 -33.5(16) . . . . ?
C86 C85 C88 F65 29.0(16) . . . . ?
C84 C85 C88 F65 -152.2(10) . . . . ?
C94 C89 C90 C91 -0.4(13) . . . . ?
B3 C89 C90 C91 178.3(8) . . . . ?
C89 C90 C91 C92 1.9(14) . . . . ?
C89 C90 C91 C95 -176.9(9) . . . . ?
C90 C91 C92 C93 -1.2(14) . . . . ?
C95 C91 C92 C93 177.6(9) . . . . ?
C91 C92 C93 C94 -1.0(15) . . . . ?
C91 C92 C93 C96 -179.6(9) . . . . ?
C92 C93 C94 C89 2.6(15) . . . . ?
C96 C93 C94 C89 -178.7(9) . . . . ?
C90 C89 C94 C93 -1.9(13) . . . . ?
B3 C89 C94 C93 179.4(9) . . . . ?
C92 C91 C95 F68 154.6(9) . . . . ?
C90 C91 C95 F68 -26.6(13) . . . . ?
C92 C91 C95 F69 -84.8(12) . . . . ?
C90 C91 C95 F69 94.1(11) . . . . ?
C92 C91 C95 F67 34.1(14) . . . . ?
C90 C91 C95 F67 -147.0(9) . . . . ?
C92 C93 C96 F72B -41(3) . . . . ?
C94 C93 C96 F72B 140(2) . . . . ?
C92 C93 C96 F70B 88(2) . . . . ?
C94 C93 C96 F70B -91(3) . . . . ?
C92 C93 C96 F72A 143.5(14) . . . . ?
C94 C93 C96 F72A -35.2(19) . . . . ?
C92 C93 C96 F70A -87.4(19) . . . . ?
C94 C93 C96 F70A 94.0(17) . . . . ?
C92 C93 C96 F71A 26.8(16) . . . . ?
C94 C93 C96 F71A -151.9(13) . . . . ?
C92 C93 C96 F71B -160.1(17) . . . . ?
C94 C93 C96 F71B 21(2) . . . . ?
O1 C97 C98 S1 -55.5(11) . . . . ?
S1 C99 C100 S2 -61.8(10) . . . . ?
S2 C101 C102 O2 -61.1(12) . . . . ?
O2 C103 C104 S3 61.6(12) . . . . ?
S3 C105 C106 S4 54.1(13) . . . . ?
S4 C107 C108 O1 55.4(12) . . . . ?
O3 C109 C110 S5 -47.8(17) . . . . ?
S5 C111 C112 S6 24(2) . . . . ?
S6 C113 C114 O4 -55.2(12) . . . . ?
O4 C115 C116 S7 64.6(11) . . . . ?
S7 C117 C118 S8 49.3(14) . . . . ?
S8 C119 C120 O3 64.2(13) . . . . ?
O5 C121 C122 S9 -52.7(11) . . . . ?
S9 C123 C124 S10 38.7(15) . . . . ?
S10 C125 C126 O6 66.7(11) . . . . ?
O6 C127 C128 S11 -46.8(13) . . . . ?
S11 C129 C130 S12 46.5(16) . . . . ?
S12 C131 C132 O5 55.5(12) . . . . ?
C18 C17 B1 C1 169.2(8) . . . . ?
C22 C17 B1 C1 -19.5(12) . . . . ?
C18 C17 B1 C25 48.2(11) . . . . ?
C22 C17 B1 C25 -140.5(9) . . . . ?
C18 C17 B1 C9 -70.8(9) . . . . ?
C22 C17 B1 C9 100.5(9) . . . . ?
C2 C1 B1 C17 139.6(9) . . . . ?
C6 C1 B1 C17 -42.2(11) . . . . ?
C2 C1 B1 C25 -94.9(10) . . . . ?
C6 C1 B1 C25 83.2(10) . . . . ?
C2 C1 B1 C9 26.0(12) . . . . ?
C6 C1 B1 C9 -155.9(8) . . . . ?
C30 C25 B1 C17 -162.2(8) . . . . ?
C26 C25 B1 C17 20.1(13) . . . . ?
C30 C25 B1 C1 73.0(10) . . . . ?
C26 C25 B1 C1 -104.6(10) . . . . ?
C30 C25 B1 C9 -48.7(12) . . . . ?
C26 C25 B1 C9 133.6(9) . . . . ?
C10 C9 B1 C17 88.9(10) . . . . ?
C14 C9 B1 C17 -83.0(11) . . . . ?
C10 C9 B1 C1 -150.5(9) . . . . ?
C14 C9 B1 C1 37.6(13) . . . . ?
C10 C9 B1 C25 -32.4(13) . . . . ?
C14 C9 B1 C25 155.7(9) . . . . ?
C62 C57 B2 C33 136.1(9) . . . . ?
C58 C57 B2 C33 -46.2(11) . . . . ?
C62 C57 B2 C49 21.1(12) . . . . ?
C58 C57 B2 C49 -161.1(8) . . . . ?
C62 C57 B2 C41 -101.5(10) . . . . ?
C58 C57 B2 C41 76.3(10) . . . . ?
C34 C33 B2 C57 169.4(8) . . . . ?
C38 C33 B2 C57 -15.7(12) . . . . ?
C34 C33 B2 C49 -69.5(10) . . . . ?
C38 C33 B2 C49 105.4(9) . . . . ?
C34 C33 B2 C41 49.9(11) . . . . ?
C38 C33 B2 C41 -135.2(9) . . . . ?
C50 C49 B2 C57 40.1(12) . . . . ?
C54 C49 B2 C57 -144.6(9) . . . . ?
C50 C49 B2 C33 -80.7(10) . . . . ?
C54 C49 B2 C33 94.6(10) . . . . ?
C50 C49 B2 C41 159.9(9) . . . . ?
C54 C49 B2 C41 -24.8(13) . . . . ?
C46 C41 B2 C57 70.3(10) . . . . ?
C42 C41 B2 C57 -108.7(10) . . . . ?
C46 C41 B2 C33 -166.8(8) . . . . ?
C42 C41 B2 C33 14.2(12) . . . . ?
C46 C41 B2 C49 -53.0(12) . . . . ?
C42 C41 B2 C49 127.9(9) . . . . ?
C70 C65 B3 C89 71.3(10) . . . . ?
C66 C65 B3 C89 -107.0(10) . . . . ?
C70 C65 B3 C81 -51.1(12) . . . . ?
C66 C65 B3 C81 130.6(10) . . . . ?
C70 C65 B3 C73 -165.8(8) . . . . ?
C66 C65 B3 C73 16.0(13) . . . . ?
C90 C89 B3 C65 -95.0(10) . . . . ?
C94 C89 B3 C65 83.7(10) . . . . ?
C90 C89 B3 C81 27.0(12) . . . . ?
C94 C89 B3 C81 -154.4(8) . . . . ?
C90 C89 B3 C73 140.9(9) . . . . ?
C94 C89 B3 C73 -40.4(11) . . . . ?
C86 C81 B3 C65 160.8(9) . . . . ?
C82 C81 B3 C65 -25.9(13) . . . . ?
C86 C81 B3 C89 41.5(12) . . . . ?
C82 C81 B3 C89 -145.3(9) . . . . ?
C86 C81 B3 C73 -78.0(11) . . . . ?
C82 C81 B3 C73 95.3(10) . . . . ?
C78 C73 B3 C65 42.2(12) . . . . ?
C74 C73 B3 C65 -143.5(9) . . . . ?
C78 C73 B3 C89 162.5(8) . . . . ?
C74 C73 B3 C89 -23.1(12) . . . . ?
C78 C73 B3 C81 -77.7(10) . . . . ?
C74 C73 B3 C81 96.6(10) . . . . ?
C107 C108 O1 C97 160.2(10) . . . . ?
C107 C108 O1 Li1 -58.8(12) . . . . ?
C98 C97 O1 C108 175.5(9) . . . . ?
C98 C97 O1 Li1 36.9(12) . . . . ?
C101 C102 O2 C103 -176.1(10) . . . . ?
C101 C102 O2 Li1 48.3(12) . . . . ?
C104 C103 O2 C102 169.9(10) . . . . ?
C104 C103 O2 Li1 -54.9(13) . . . . ?
C110 C109 O3 C120 -171.6(12) . . . . ?
C110 C109 O3 Li2 51.3(15) . . . . ?
C119 C120 O3 C109 176.8(12) . . . . ?
C119 C120 O3 Li2 -45.0(14) . . . . ?
C113 C114 O4 C115 180.0(9) . . . . ?
C113 C114 O4 Li2 45.4(13) . . . . ?
C116 C115 O4 C114 158.6(10) . . . . ?
C116 C115 O4 Li2 -63.6(11) . . . . ?
C122 C121 O5 C132 176.3(9) . . . . ?
C122 C121 O5 Li3 40.2(12) . . . . ?
C131 C132 O5 C121 165.5(10) . . . . ?
C131 C132 O5 Li3 -56.9(12) . . . . ?
C125 C126 O6 C127 176.1(10) . . . . ?
C125 C126 O6 Li3 -49.0(12) . . . . ?
C128 C127 O6 C126 -172.2(10) . . . . ?
C128 C127 O6 Li3 54.0(13) . . . . ?
C100 C99 S1 C98 141.5(8) . . . . ?
C100 C99 S1 Li1 46.9(9) . . . . ?
C97 C98 S1 C99 -62.2(9) . . . . ?
C97 C98 S1 Li1 41.6(9) . . . . ?
C99 C100 S2 C101 132.7(9) . . . . ?
C99 C100 S2 Li1 41.1(10) . . . . ?
C102 C101 S2 C100 -65.1(10) . . . . ?
C102 C101 S2 Li1 38.0(9) . . . . ?
C106 C105 S3 C104 57.3(11) . . . . ?
C106 C105 S3 Li1 -39.9(11) . . . . ?
C103 C104 S3 C105 -139.9(9) . . . . ?
C103 C104 S3 Li1 -37.5(9) . . . . ?
C108 C107 S4 C106 -127.2(9) . . . . ?
C108 C107 S4 Li1 -25.7(10) . . . . ?
C105 C106 S4 C107 63.7(10) . . . . ?
C105 C106 S4 Li1 -33.6(10) . . . . ?
C109 C110 S5 C111 -83.9(13) . . . . ?
C109 C110 S5 Li2 22.8(14) . . . . ?
C112 C111 S5 C110 75.6(15) . . . . ?
C112 C111 S5 Li2 -22.2(17) . . . . ?
C114 C113 S6 C112 -72.6(10) . . . . ?
C114 C113 S6 Li2 35.1(10) . . . . ?
C111 C112 S6 C113 85.4(15) . . . . ?
C111 C112 S6 Li2 -12.0(16) . . . . ?
C115 C116 S7 C117 -136.6(9) . . . . ?
C115 C116 S7 Li2 -32.7(9) . . . . ?
C118 C117 S7 C116 67.2(10) . . . . ?
C118 C117 S7 Li2 -29.3(11) . . . . ?
C120 C119 S8 C118 -150.5(9) . . . . ?
C120 C119 S8 Li2 -45.4(9) . . . . ?
C117 C118 S8 C119 54.1(12) . . . . ?
C117 C118 S8 Li2 -40.0(12) . . . . ?
C124 C123 S9 C122 74.9(11) . . . . ?
C124 C123 S9 Li3 -20.9(12) . . . . ?
C121 C122 S9 C123 -72.2(9) . . . . ?
C121 C122 S9 Li3 34.8(9) . . . . ?
C126 C125 S10 C124 -148.0(8) . . . . ?
C126 C125 S10 Li3 -43.9(8) . . . . ?
C123 C124 S10 C125 58.4(11) . . . . ?
C123 C124 S10 Li3 -33.7(12) . . . . ?
C130 C129 S11 C128 59.5(12) . . . . ?
C130 C129 S11 Li3 -38.7(12) . . . . ?
C127 C128 S11 C129 -84.9(10) . . . . ?
C127 C128 S11 Li3 20.0(10) . . . . ?
C132 C131 S12 C130 -131.6(9) . . . . ?
C132 C131 S12 Li3 -26.6(10) . . . . ?
C129 C130 S12 C131 71.5(12) . . . . ?
C129 C130 S12 Li3 -26.3(13) . . . . ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
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# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410988'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C12 H24 Na O2 S4'
_chemical_formula_sum            'C44 H36 B F24 Na O2 S4'
_chemical_formula_weight         1214.77

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.415(5)
_cell_length_b                   8.9368(17)
_cell_length_c                   25.072(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.731(4)
_cell_angle_gamma                90
_cell_volume                     4950.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5676
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.330
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_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_reflns_number            13830
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5638
_reflns_number_gt                4282
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
 Owing to rotational disorder of one CF₃ group within the [BArF]⁻ anion,
 certain C-F bond lengths needed to be restrained using the DFIX command in 
 order to retain sensible bond lengths. 

 An isotropic thermal parameter restraint of 0.05 was applied to F12B.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5638
_refine_ls_number_parameters     373
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.04363(7) 0.12278(19) 0.29306(7) 0.0141(3) Uani 1 1 d . U . . .
C2 C 0.10668(8) 0.13739(19) 0.30655(8) 0.0154(4) Uani 1 1 d . U . . .
H2 H 0.1265 0.2115 0.2887 0.018 Uiso 1 1 calc R U . . .
C3 C 0.14115(7) 0.04685(19) 0.34513(8) 0.0154(4) Uani 1 1 d . U . . .
C4 C 0.11461(8) -0.06216(19) 0.37278(8) 0.0161(4) Uani 1 1 d . U . . .
H4 H 0.1382 -0.1222 0.3997 0.019 Uiso 1 1 calc R U . . .
C5 C 0.05182(8) -0.08063(19) 0.35973(8) 0.0158(4) Uani 1 1 d . U . . .
C6 C 0.01791(8) 0.00840(19) 0.32026(8) 0.0154(4) Uani 1 1 d . U . . .
H6 H -0.0244 -0.0088 0.3113 0.018 Uiso 1 1 calc R U . . .
C7 C 0.20895(8) 0.0596(2) 0.35622(8) 0.0194(4) Uani 1 1 d . U . . .
C8 C 0.02284(8) -0.2020(2) 0.38725(8) 0.0203(4) Uani 1 1 d . U . . .
C9 C 0.04120(7) 0.33975(18) 0.21720(7) 0.0139(4) Uani 1 1 d . U . . .
C10 C 0.04666(7) 0.32069(19) 0.16272(7) 0.0145(4) Uani 1 1 d . U . . .
H10 H 0.0251 0.2413 0.1429 0.017 Uiso 1 1 calc R U . . .
C11 C 0.08252(7) 0.41365(19) 0.13638(7) 0.0142(4) Uani 1 1 d . U . . .
C12 C 0.11501(7) 0.53051(19) 0.16353(8) 0.0157(4) Uani 1 1 d . U . . .
H12 H 0.1397 0.5935 0.1459 0.019 Uiso 1 1 calc R U . . .
C13 C 0.11020(8) 0.5524(2) 0.21748(8) 0.0172(4) Uani 1 1 d . U . . .
C14 C 0.07396(8) 0.46042(19) 0.24354(8) 0.0160(4) Uani 1 1 d . U . . .
H14 H 0.0713 0.4799 0.2803 0.019 Uiso 1 1 calc R U . . .
C15 C 0.08218(8) 0.3942(2) 0.07743(8) 0.0180(4) Uani 1 1 d . U . . .
C16 C 0.14399(9) 0.6788(2) 0.24786(8) 0.0288(5) Uani 1 1 d D U . . .
C17 C 0.30340(8) 0.5166(2) 0.39035(8) 0.0207(4) Uani 1 1 d . U . . .
H17A H 0.3387 0.5635 0.3780 0.025 Uiso 1 1 calc R U . . .
H17B H 0.2745 0.4875 0.3576 0.025 Uiso 1 1 calc R U . . .
C18 C 0.38088(8) 0.4259(2) 0.48409(8) 0.0210(4) Uani 1 1 d . U . . .
H18A H 0.4130 0.4838 0.4707 0.025 Uiso 1 1 calc R U . . .
H18B H 0.3589 0.4942 0.5051 0.025 Uiso 1 1 calc R U . . .
C19 C 0.40890(8) 0.2991(2) 0.51988(8) 0.0211(4) Uani 1 1 d . U . . .
H19A H 0.4311 0.2312 0.4989 0.025 Uiso 1 1 calc R U . . .
H19B H 0.4380 0.3397 0.5506 0.025 Uiso 1 1 calc R U . . .
C20 C 0.38723(8) 0.0955(2) 0.57270(8) 0.0208(4) Uani 1 1 d . U . . .
H20A H 0.4182 0.1327 0.6027 0.025 Uiso 1 1 calc R U . . .
H20B H 0.4070 0.0250 0.5507 0.025 Uiso 1 1 calc R U . . .
C21 C 0.33738(8) 0.0162(2) 0.59530(8) 0.0206(4) Uani 1 1 d . U . . .
H21A H 0.3161 0.0886 0.6153 0.025 Uiso 1 1 calc R U . . .
H21B H 0.3552 -0.0625 0.6209 0.025 Uiso 1 1 calc R U . . .
C22 C 0.22706(8) -0.1349(2) 0.57894(8) 0.0219(4) Uani 1 1 d . U . . .
H22A H 0.1951 -0.1867 0.5535 0.026 Uiso 1 1 calc R U . . .
H22B H 0.2462 -0.2102 0.6054 0.026 Uiso 1 1 calc R U . . .
B1 B 0.0000 0.2317(3) 0.2500 0.0141(6) Uani 1 2 d S TU P . .
F1 F 0.23182(5) 0.04736(14) 0.40956(5) 0.0307(3) Uani 1 1 d . U . . .
F2 F 0.23576(5) -0.04884(12) 0.33166(5) 0.0309(3) Uani 1 1 d . U . . .
F3 F 0.22907(4) 0.18979(12) 0.33944(5) 0.0256(3) Uani 1 1 d . U . . .
F4 F -0.03629(5) -0.17824(14) 0.38683(6) 0.0356(3) Uani 1 1 d . U . . .
F5 F 0.02648(5) -0.33595(12) 0.36382(5) 0.0325(3) Uani 1 1 d . U . . .
F6 F 0.04888(6) -0.22052(16) 0.43927(5) 0.0429(4) Uani 1 1 d . U . . .
F7 F 0.07657(6) 0.24980(12) 0.06148(5) 0.0297(3) Uani 1 1 d . U . . .
F8 F 0.03581(5) 0.46603(14) 0.04699(5) 0.0306(3) Uani 1 1 d . U . . .
F9 F 0.13239(5) 0.44567(13) 0.06114(5) 0.0292(3) Uani 1 1 d . U . . .
F10A F 0.12172(19) 0.7282(4) 0.28871(15) 0.0521(17) Uani 0.580(8) 1 d D U P A 1
F11A F 0.1625(4) 0.7858(8) 0.2197(3) 0.0429(16) Uani 0.580(8) 1 d D U P A 1
F12A F 0.20141(16) 0.6222(3) 0.27416(19) 0.0548(13) Uani 0.580(8) 1 d D U P A 1
F10B F 0.09983(16) 0.7900(5) 0.2548(3) 0.0525(19) Uani 0.420(8) 1 d D U P A 2
F11B F 0.1745(6) 0.7565(12) 0.2174(5) 0.055(3) Uani 0.420(8) 1 d D U P A 2
F12B F 0.1704(3) 0.6560(5) 0.29580(15) 0.051(2) Uani 0.420(8) 1 d D U P A 2
O1 O 0.36186(5) 0.21838(14) 0.53976(6) 0.0199(3) Uani 1 1 d . U . . .
S1 S 0.32891(2) 0.34829(5) 0.42734(2) 0.01903(12) Uani 1 1 d . U . . .
S2 S 0.28373(2) -0.06776(5) 0.54113(2) 0.02042(12) Uani 1 1 d . U . . .
Na1 Na 0.2500 0.2500 0.5000 0.0247(3) Uani 1 2 d S U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.403(2) . ?
C1 C6 1.406(2) . ?
C1 B1 1.647(2) . ?
C2 C3 1.391(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(2) . ?
C3 C7 1.502(2) . ?
C4 C5 1.400(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 C8 1.492(2) . ?
C6 H6 0.9500 . ?
C7 F3 1.341(2) . ?
C7 F2 1.343(2) . ?
C7 F1 1.353(2) . ?
C8 F4 1.341(2) . ?
C8 F5 1.342(2) . ?
C8 F6 1.346(2) . ?
C9 C10 1.402(3) . ?
C9 C14 1.405(2) . ?
C9 B1 1.649(2) . ?
C10 C11 1.397(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(2) . ?
C11 C15 1.487(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(2) . ?
C13 C16 1.495(3) . ?
C14 H14 0.9500 . ?
C15 F9 1.342(2) . ?
C15 F8 1.344(2) . ?
C15 F7 1.351(2) . ?
C16 F12B 1.263(3) . ?
C16 F10A 1.291(3) . ?
C16 F11A 1.298(4) . ?
C16 F11B 1.307(4) . ?
C16 F10B 1.434(3) . ?
C16 F12A 1.435(3) . ?
C17 C22 1.534(3) 7_556 ?
C17 S1 1.809(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.514(3) . ?
C18 S1 1.817(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O1 1.435(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O1 1.433(2) . ?
C20 C21 1.512(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 S2 1.817(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C17 1.534(3) 7_556 ?
C22 S2 1.8108(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
B1 C1 1.647(2) 2 ?
B1 C9 1.649(2) 2 ?
F1 Na1 2.8766(13) . ?
O1 Na1 2.5526(13) . ?
S1 Na1 2.8823(6) . ?
S2 Na1 3.0718(7) . ?
Na1 O1 2.5526(13) 7_556 ?
Na1 F1 2.8766(13) 7_556 ?
Na1 S1 2.8823(6) 7_556 ?
Na1 S2 3.0718(7) 7_556 ?

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
_geom_angle_publ_flag
C2 C1 C6 115.47(16) . . ?
C2 C1 B1 124.44(15) . . ?
C6 C1 B1 120.07(14) . . ?
C3 C2 C1 122.15(16) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 121.44(16) . . ?
C4 C3 C7 117.81(16) . . ?
C2 C3 C7 120.68(16) . . ?
C3 C4 C5 117.73(17) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 120.37(16) . . ?
C6 C5 C8 121.09(16) . . ?
C4 C5 C8 118.48(16) . . ?
C5 C6 C1 122.78(16) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
F3 C7 F2 106.37(15) . . ?
F3 C7 F1 106.77(15) . . ?
F2 C7 F1 105.71(14) . . ?
F3 C7 C3 113.01(15) . . ?
F2 C7 C3 112.18(15) . . ?
F1 C7 C3 112.29(15) . . ?
F4 C8 F5 105.74(15) . . ?
F4 C8 F6 107.05(16) . . ?
F5 C8 F6 105.43(15) . . ?
F4 C8 C5 112.84(15) . . ?
F5 C8 C5 112.51(15) . . ?
F6 C8 C5 112.70(16) . . ?
C10 C9 C14 115.23(15) . . ?
C10 C9 B1 124.27(15) . . ?
C14 C9 B1 120.50(15) . . ?
C11 C10 C9 122.69(16) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C10 120.87(17) . . ?
C12 C11 C15 119.38(15) . . ?
C10 C11 C15 119.59(16) . . ?
C11 C12 C13 117.64(16) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C12 C13 C14 121.42(17) . . ?
C12 C13 C16 119.11(15) . . ?
C14 C13 C16 119.47(17) . . ?
C13 C14 C9 122.15(17) . . ?
C13 C14 H14 118.9 . . ?
C9 C14 H14 118.9 . . ?
F9 C15 F8 105.75(15) . . ?
F9 C15 F7 106.16(14) . . ?
F8 C15 F7 105.29(15) . . ?
F9 C15 C11 113.51(15) . . ?
F8 C15 C11 112.47(14) . . ?
F7 C15 C11 112.98(15) . . ?
F10A C16 F11A 112.5(4) . . ?
F12B C16 F11B 115.7(7) . . ?
F12B C16 F10B 102.6(3) . . ?
F11B C16 F10B 98.2(6) . . ?
F10A C16 F12A 101.1(3) . . ?
F11A C16 F12A 99.5(5) . . ?
F12B C16 C13 118.6(2) . . ?
F10A C16 C13 115.62(17) . . ?
F11A C16 C13 117.4(4) . . ?
F11B C16 C13 112.0(6) . . ?
F10B C16 C13 106.6(2) . . ?
F12A C16 C13 107.80(18) . . ?
C22 C17 S1 116.39(14) 7_556 . ?
C22 C17 H17A 108.2 7_556 . ?
S1 C17 H17A 108.2 . . ?
C22 C17 H17B 108.2 7_556 . ?
S1 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
C19 C18 S1 108.99(13) . . ?
C19 C18 H18A 109.9 . . ?
S1 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
S1 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O1 C19 C18 109.07(14) . . ?
O1 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
O1 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O1 C20 C21 109.19(14) . . ?
O1 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
O1 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C20 C21 S2 110.56(14) . . ?
C20 C21 H21A 109.5 . . ?
S2 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
S2 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C17 C22 S2 116.47(13) 7_556 . ?
C17 C22 H22A 108.2 7_556 . ?
S2 C22 H22A 108.2 . . ?
C17 C22 H22B 108.2 7_556 . ?
S2 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C1 B1 C1 107.54(19) . 2 ?
C1 B1 C9 110.64(8) . . ?
C1 B1 C9 109.87(9) 2 . ?
C1 B1 C9 109.87(9) . 2 ?
C1 B1 C9 110.64(8) 2 2 ?
C9 B1 C9 108.30(19) . 2 ?
C7 F1 Na1 135.05(10) . . ?
C20 O1 C19 110.02(13) . . ?
C20 O1 Na1 125.31(10) . . ?
C19 O1 Na1 122.66(11) . . ?
C17 S1 C18 100.92(9) . . ?
C17 S1 Na1 113.77(6) . . ?
C18 S1 Na1 90.12(6) . . ?
C22 S2 C21 100.36(9) . . ?
C22 S2 Na1 109.11(6) . . ?
C21 S2 Na1 87.90(6) . . ?
O1 Na1 O1 180.00(5) . 7_556 ?
O1 Na1 F1 76.28(4) . 7_556 ?
O1 Na1 F1 103.72(4) 7_556 7_556 ?
O1 Na1 F1 103.72(4) . . ?
O1 Na1 F1 76.28(4) 7_556 . ?
F1 Na1 F1 180.0 7_556 . ?
O1 Na1 S1 112.75(3) . 7_556 ?
O1 Na1 S1 67.25(3) 7_556 7_556 ?
F1 Na1 S1 73.38(3) 7_556 7_556 ?
F1 Na1 S1 106.62(3) . 7_556 ?
O1 Na1 S1 67.26(3) . . ?
O1 Na1 S1 112.74(3) 7_556 . ?
F1 Na1 S1 106.62(3) 7_556 . ?
F1 Na1 S1 73.38(3) . . ?
S1 Na1 S1 180.0 7_556 . ?
O1 Na1 S2 66.22(3) . . ?
O1 Na1 S2 113.78(3) 7_556 . ?
F1 Na1 S2 108.87(3) 7_556 . ?
F1 Na1 S2 71.13(3) . . ?
S1 Na1 S2 69.427(14) 7_556 . ?
S1 Na1 S2 110.574(14) . . ?
O1 Na1 S2 113.78(3) . 7_556 ?
O1 Na1 S2 66.22(3) 7_556 7_556 ?
F1 Na1 S2 71.14(3) 7_556 7_556 ?
F1 Na1 S2 108.86(3) . 7_556 ?
S1 Na1 S2 110.572(14) 7_556 7_556 ?
S1 Na1 S2 69.426(14) . 7_556 ?
S2 Na1 S2 180.0 . 7_556 ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.4(3) . . . . ?
B1 C1 C2 C3 176.87(15) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C1 C2 C3 C7 176.40(17) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C7 C3 C4 C5 -175.76(16) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C3 C4 C5 C8 177.23(16) . . . . ?
C4 C5 C6 C1 -2.2(3) . . . . ?
C8 C5 C6 C1 -179.34(17) . . . . ?
C2 C1 C6 C5 2.8(3) . . . . ?
B1 C1 C6 C5 -175.55(15) . . . . ?
C4 C3 C7 F3 -163.21(16) . . . . ?
C2 C3 C7 F3 19.6(2) . . . . ?
C4 C3 C7 F2 76.5(2) . . . . ?
C2 C3 C7 F2 -100.65(19) . . . . ?
C4 C3 C7 F1 -42.4(2) . . . . ?
C2 C3 C7 F1 140.47(16) . . . . ?
C6 C5 C8 F4 -24.7(3) . . . . ?
C4 C5 C8 F4 158.11(17) . . . . ?
C6 C5 C8 F5 94.9(2) . . . . ?
C4 C5 C8 F5 -82.3(2) . . . . ?
C6 C5 C8 F6 -146.06(17) . . . . ?
C4 C5 C8 F6 36.7(2) . . . . ?
C14 C9 C10 C11 0.6(2) . . . . ?
B1 C9 C10 C11 -179.33(14) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C9 C10 C11 C15 -175.08(15) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
C15 C11 C12 C13 174.81(16) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C11 C12 C13 C16 -179.18(16) . . . . ?
C12 C13 C14 C9 1.0(3) . . . . ?
C16 C13 C14 C9 -179.90(16) . . . . ?
C10 C9 C14 C13 -1.2(2) . . . . ?
B1 C9 C14 C13 178.71(15) . . . . ?
C12 C11 C15 F9 28.3(2) . . . . ?
C10 C11 C15 F9 -156.26(15) . . . . ?
C12 C11 C15 F8 -91.67(19) . . . . ?
C10 C11 C15 F8 83.7(2) . . . . ?
C12 C11 C15 F7 149.28(15) . . . . ?
C10 C11 C15 F7 -35.3(2) . . . . ?
C12 C13 C16 F12B -138.0(4) . . . . ?
C14 C13 C16 F12B 42.9(4) . . . . ?
C12 C13 C16 F10A 155.1(3) . . . . ?
C14 C13 C16 F10A -24.0(4) . . . . ?
C12 C13 C16 F11A 18.6(5) . . . . ?
C14 C13 C16 F11A -160.5(5) . . . . ?
C12 C13 C16 F11B 0.8(7) . . . . ?
C14 C13 C16 F11B -178.3(7) . . . . ?
C12 C13 C16 F10B 107.1(4) . . . . ?
C14 C13 C16 F10B -72.0(4) . . . . ?
C12 C13 C16 F12A -92.6(3) . . . . ?
C14 C13 C16 F12A 88.3(3) . . . . ?
S1 C18 C19 O1 -60.67(18) . . . . ?
O1 C20 C21 S2 64.72(17) . . . . ?
C2 C1 B1 C1 129.97(19) . . . 2 ?
C6 C1 B1 C1 -51.86(13) . . . 2 ?
C2 C1 B1 C9 10.0(2) . . . . ?
C6 C1 B1 C9 -171.86(16) . . . . ?
C2 C1 B1 C9 -109.55(17) . . . 2 ?
C6 C1 B1 C9 68.6(2) . . . 2 ?
C10 C9 B1 C1 107.17(17) . . . . ?
C14 C9 B1 C1 -72.8(2) . . . . ?
C10 C9 B1 C1 -11.4(2) . . . 2 ?
C14 C9 B1 C1 168.63(15) . . . 2 ?
C10 C9 B1 C9 -132.36(18) . . . 2 ?
C14 C9 B1 C9 47.68(12) . . . 2 ?
F3 C7 F1 Na1 40.60(19) . . . . ?
F2 C7 F1 Na1 153.59(10) . . . . ?
C3 C7 F1 Na1 -83.79(17) . . . . ?
C21 C20 O1 C19 177.43(16) . . . . ?
C21 C20 O1 Na1 -18.4(2) . . . . ?
C18 C19 O1 C20 178.57(15) . . . . ?
C18 C19 O1 Na1 13.9(2) . . . . ?
C22 C17 S1 C18 -58.52(15) 7_556 . . . ?
C22 C17 S1 Na1 36.49(15) 7_556 . . . ?
C19 C18 S1 C17 -178.51(13) . . . . ?
C19 C18 S1 Na1 67.23(12) . . . . ?
C17 C22 S2 C21 59.62(16) 7_556 . . . ?
C17 C22 S2 Na1 -31.74(16) 7_556 . . . ?
C20 C21 S2 C22 -174.37(13) . . . . ?
C20 C21 S2 Na1 -65.33(12) . . . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410989'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 B F24 K O2 S4'
_chemical_formula_sum            'C44 H36 B F24 K O2 S4'
_chemical_formula_weight         1230.88

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.558(4)
_cell_length_b                   8.9230(14)
_cell_length_c                   25.072(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.950(2)
_cell_angle_gamma                90
_cell_volume                     4970.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7092
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.403
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_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_reflns_number            15982
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.049
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5069
_reflns_number_gt                4181
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
 Owing to rotational disorder of some CF₃ groups within the [BArF]⁻ anion,
 certain C-F bond lengths needed to be restrained using the DFIX command in 
 order to retain sensible bond lengths. 

 An isotropic thermal parameter restraint was applied to some fluorine atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+18.2132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5069
_refine_ls_number_parameters     343
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.04044(11) 0.1553(3) 0.21707(10) 0.0146(5) Uani 1 1 d . . . . .
C2 C 0.07263(11) 0.0337(3) 0.24322(10) 0.0169(5) Uani 1 1 d . . . . .
H2 H 0.0696 0.0132 0.2798 0.020 Uiso 1 1 calc R U . . .
C3 C 0.10884(12) -0.0582(3) 0.21729(10) 0.0179(5) Uani 1 1 d . . . . .
C4 C 0.11388(11) -0.0352(3) 0.16375(10) 0.0168(5) Uani 1 1 d . . . . .
H4 H 0.1383 -0.0982 0.1460 0.020 Uiso 1 1 calc R U . . .
C5 C 0.08203(11) 0.0831(3) 0.13690(10) 0.0151(5) Uani 1 1 d . . . . .
C6 C 0.04638(11) 0.1760(3) 0.16284(10) 0.0152(5) Uani 1 1 d . . . . .
H6 H 0.0253 0.2563 0.1431 0.018 Uiso 1 1 calc R U . . .
C7 C 0.14134(13) -0.1866(3) 0.24693(11) 0.0278(7) Uani 1 1 d D . . . .
C8 C 0.08247(11) 0.1039(3) 0.07775(10) 0.0183(5) Uani 1 1 d . . . . .
C9 C -0.04394(11) 0.3720(3) 0.20720(10) 0.0143(5) Uani 1 1 d . . . . .
C10 C -0.10673(11) 0.3576(3) 0.19475(10) 0.0161(5) Uani 1 1 d . . . . .
H10 H -0.1260 0.2833 0.2128 0.019 Uiso 1 1 calc R U . . .
C11 C -0.14165(11) 0.4493(3) 0.15653(10) 0.0164(5) Uani 1 1 d . . . . .
C12 C -0.11576(11) 0.5581(3) 0.12873(10) 0.0170(5) Uani 1 1 d . . . . .
H12 H -0.1396 0.6186 0.1021 0.020 Uiso 1 1 calc R U . . .
C13 C -0.05366(12) 0.5760(3) 0.14096(10) 0.0173(5) Uani 1 1 d . . . . .
C14 C -0.01884(11) 0.4864(3) 0.17981(10) 0.0160(5) Uani 1 1 d . . . . .
H14 H 0.0233 0.5033 0.1880 0.019 Uiso 1 1 calc R U . . .
C15 C -0.20888(12) 0.4368(3) 0.14694(11) 0.0204(6) Uani 1 1 d . . . . .
C16 C -0.02482(12) 0.6976(3) 0.11319(11) 0.0214(6) Uani 1 1 d . . . . .
C17 C -0.30235(12) -0.0279(3) 0.11131(11) 0.0226(6) Uani 1 1 d . . . . .
H17A H -0.2738 0.0032 0.1440 0.027 Uiso 1 1 calc R U . . .
H17B H -0.3360 -0.0804 0.1239 0.027 Uiso 1 1 calc R U . . .
C18 C -0.38214(12) 0.0697(3) 0.01678(11) 0.0222(6) Uani 1 1 d . . . . .
H18A H -0.3591 0.0067 -0.0049 0.027 Uiso 1 1 calc R U . . .
H18B H -0.4139 0.0069 0.0282 0.027 Uiso 1 1 calc R U . . .
C19 C -0.41076(12) 0.1999(3) -0.01738(11) 0.0216(6) Uani 1 1 d . . . . .
H19A H -0.4409 0.1616 -0.0478 0.026 Uiso 1 1 calc R U . . .
H19B H -0.4316 0.2666 0.0049 0.026 Uiso 1 1 calc R U . . .
C20 C -0.38963(12) 0.4051(3) -0.07118(11) 0.0212(6) Uani 1 1 d . . . . .
H20A H -0.4080 0.4782 -0.0492 0.025 Uiso 1 1 calc R U . . .
H20B H -0.4213 0.3689 -0.1007 0.025 Uiso 1 1 calc R U . . .
C21 C -0.33982(12) 0.4802(3) -0.09495(11) 0.0212(6) Uani 1 1 d . . . . .
H21A H -0.3576 0.5545 -0.1224 0.025 Uiso 1 1 calc R U . . .
H21B H -0.3185 0.4040 -0.1133 0.025 Uiso 1 1 calc R U . . .
C22 C -0.22981(13) 0.6413(3) -0.08053(12) 0.0235(6) Uani 1 1 d . . . . .
H22A H -0.2492 0.7164 -0.1070 0.028 Uiso 1 1 calc R U . . .
H22B H -0.1987 0.6947 -0.0547 0.028 Uiso 1 1 calc R U . . .
B1 B 0.0000 0.2634(5) 0.2500 0.0143(8) Uani 1 2 d S T P . .
O1 O -0.36526(8) 0.2818(2) -0.03797(8) 0.0206(4) Uani 1 1 d . . . . .
F1A F 0.09796(16) -0.2993(4) 0.25270(13) 0.0451(5) Uani 0.614(3) 1 d D . P A 1
F2A F 0.16479(17) -0.1638(4) 0.29640(13) 0.0451(5) Uani 0.614(3) 1 d D . P A 1
F3A F 0.17742(19) -0.2593(5) 0.22087(18) 0.0451(5) Uani 0.614(3) 1 d D . P A 1
F1B F 0.1984(2) -0.1269(6) 0.2755(2) 0.0451(5) Uani 0.386(3) 1 d D . P A 2
F2B F 0.1586(3) -0.2915(7) 0.2167(3) 0.0451(5) Uani 0.386(3) 1 d D . P A 2
F3B F 0.1205(3) -0.2321(6) 0.2889(2) 0.0451(5) Uani 0.386(3) 1 d D . P A 2
F4 F 0.07752(9) 0.2484(2) 0.06262(7) 0.0327(4) Uani 1 1 d . . . . .
F5 F 0.03621(8) 0.0334(2) 0.04694(6) 0.0306(4) Uani 1 1 d . . . . .
F6 F 0.13224(7) 0.0516(2) 0.06224(6) 0.0306(4) Uani 1 1 d . . . . .
F7 F -0.23315(7) 0.4548(2) 0.09422(7) 0.0324(4) Uani 1 1 d . . . . .
F8 F -0.23465(7) 0.5416(2) 0.17356(8) 0.0325(4) Uani 1 1 d . . . . .
F9 F -0.22839(7) 0.30443(19) 0.16199(7) 0.0273(4) Uani 1 1 d . . . . .
F10 F -0.02761(8) 0.83122(19) 0.13747(8) 0.0332(4) Uani 1 1 d . . . . .
F11 F 0.03328(8) 0.6736(2) 0.11247(9) 0.0391(5) Uani 1 1 d . . . . .
F12 F -0.05225(10) 0.7187(2) 0.06202(7) 0.0425(5) Uani 1 1 d . . . . .
S1 S -0.33230(3) 0.14018(8) 0.07608(3) 0.02043(16) Uani 1 1 d . . . . .
S2 S -0.28626(3) 0.57346(8) -0.04304(3) 0.02151(17) Uani 1 1 d . . . . .
K1 K -0.2500 0.2500 0.0000 0.0350(3) Uani 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.402(3) . ?
C1 C2 1.403(4) . ?
C1 B1 1.645(3) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(4) . ?
C3 C7 1.488(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 C8 1.496(3) . ?
C6 H6 0.9500 . ?
C7 F2A 1.278(4) . ?
C7 F3B 1.290(5) . ?
C7 F3A 1.302(5) . ?
C7 F2B 1.306(6) . ?
C7 F1A 1.428(4) . ?
C7 F1B 1.460(6) . ?
C8 F6 1.335(3) . ?
C8 F4 1.343(3) . ?
C8 F5 1.343(3) . ?
C9 C10 1.403(3) . ?
C9 C14 1.403(4) . ?
C9 B1 1.645(3) . ?
C10 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(4) . ?
C11 C15 1.498(3) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(4) . ?
C13 C16 1.497(4) . ?
C14 H14 0.9500 . ?
C15 F9 1.337(3) . ?
C15 F8 1.339(3) . ?
C15 F7 1.350(3) . ?
C16 F11 1.331(3) . ?
C16 F12 1.338(3) . ?
C16 F10 1.346(3) . ?
C17 C22 1.529(4) 7_455 ?
C17 S1 1.811(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(4) . ?
C18 S1 1.814(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O1 1.427(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O1 1.431(3) . ?
C20 C21 1.516(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 S2 1.817(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C17 1.529(4) 7_455 ?
C22 S2 1.813(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
B1 C1 1.645(3) 2 ?
B1 C9 1.645(3) 2 ?
O1 K1 2.6253(18) . ?
F7 K1 2.9589(19) . ?
S1 K1 3.0445(8) . ?
S2 K1 3.1399(8) . ?
K1 O1 2.6254(18) 7_455 ?
K1 F7 2.9590(19) 7_455 ?
K1 S1 3.0445(8) 7_455 ?
K1 S2 3.1399(8) 7_455 ?
K1 C18 3.476(3) 7_455 ?
K1 C21 3.511(3) 7_455 ?

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
_geom_angle_publ_flag
C6 C1 C2 115.3(2) . . ?
C6 C1 B1 124.3(2) . . ?
C2 C1 B1 120.4(2) . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 C7 118.9(2) . . ?
C2 C3 C7 119.8(2) . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 C8 119.0(2) . . ?
C6 C5 C8 119.5(2) . . ?
C5 C6 C1 122.3(2) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
F2A C7 F3A 112.1(3) . . ?
F3B C7 F2B 115.8(5) . . ?
F2A C7 F1A 101.0(3) . . ?
F3A C7 F1A 101.5(3) . . ?
F3B C7 F1B 97.4(4) . . ?
F2B C7 F1B 102.7(4) . . ?
F2A C7 C3 116.6(3) . . ?
F3B C7 C3 115.6(3) . . ?
F3A C7 C3 115.5(3) . . ?
F2B C7 C3 115.6(4) . . ?
F1A C7 C3 107.8(2) . . ?
F1B C7 C3 106.3(3) . . ?
F6 C8 F4 106.7(2) . . ?
F6 C8 F5 106.1(2) . . ?
F4 C8 F5 105.6(2) . . ?
F6 C8 C5 113.3(2) . . ?
F4 C8 C5 112.6(2) . . ?
F5 C8 C5 112.0(2) . . ?
C10 C9 C14 115.8(2) . . ?
C10 C9 B1 124.2(2) . . ?
C14 C9 B1 120.0(2) . . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 C15 118.4(2) . . ?
C10 C11 C15 120.1(2) . . ?
C11 C12 C13 117.9(2) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C12 C13 C14 120.8(2) . . ?
C12 C13 C16 118.9(2) . . ?
C14 C13 C16 120.2(2) . . ?
C13 C14 C9 122.2(2) . . ?
C13 C14 H14 118.9 . . ?
C9 C14 H14 118.9 . . ?
F9 C15 F8 106.5(2) . . ?
F9 C15 F7 106.5(2) . . ?
F8 C15 F7 105.5(2) . . ?
F9 C15 C11 113.2(2) . . ?
F8 C15 C11 112.5(2) . . ?
F7 C15 C11 112.1(2) . . ?
F11 C16 F12 107.6(2) . . ?
F11 C16 F10 105.8(2) . . ?
F12 C16 F10 105.0(2) . . ?
F11 C16 C13 113.5(2) . . ?
F12 C16 C13 112.5(2) . . ?
F10 C16 C13 111.9(2) . . ?
C22 C17 S1 118.1(2) 7_455 . ?
C22 C17 H17A 107.8 7_455 . ?
S1 C17 H17A 107.8 . . ?
C22 C17 H17B 107.8 7_455 . ?
S1 C17 H17B 107.8 . . ?
H17A C17 H17B 107.1 . . ?
C19 C18 S1 109.86(19) . . ?
C19 C18 H18A 109.7 . . ?
S1 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
S1 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
O1 C19 C18 109.5(2) . . ?
O1 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
O1 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O1 C20 C21 109.4(2) . . ?
O1 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
O1 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 S2 111.54(19) . . ?
C20 C21 H21A 109.3 . . ?
S2 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
S2 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C17 C22 S2 118.5(2) 7_455 . ?
C17 C22 H22A 107.7 7_455 . ?
S2 C22 H22A 107.7 . . ?
C17 C22 H22B 107.7 7_455 . ?
S2 C22 H22B 107.7 . . ?
H22A C22 H22B 107.1 . . ?
C1 B1 C1 108.2(3) . 2 ?
C1 B1 C9 110.02(12) . . ?
C1 B1 C9 110.44(12) 2 . ?
C1 B1 C9 110.44(12) . 2 ?
C1 B1 C9 110.02(12) 2 2 ?
C9 B1 C9 107.8(3) . 2 ?
C19 O1 C20 112.11(19) . . ?
C19 O1 K1 122.85(15) . . ?
C20 O1 K1 123.43(15) . . ?
C15 F7 K1 133.03(16) . . ?
C17 S1 C18 103.81(13) . . ?
C17 S1 K1 110.83(9) . . ?
C18 S1 K1 87.52(9) . . ?
C22 S2 C21 102.79(13) . . ?
C22 S2 K1 108.69(10) . . ?
C21 S2 K1 85.79(9) . . ?
O1 K1 O1 180.0 . 7_455 ?
O1 K1 F7 101.84(5) . . ?
O1 K1 F7 78.16(5) 7_455 . ?
O1 K1 F7 78.16(5) . 7_455 ?
O1 K1 F7 101.84(5) 7_455 7_455 ?
F7 K1 F7 180.0 . 7_455 ?
O1 K1 S1 65.74(4) . . ?
O1 K1 S1 114.26(4) 7_455 . ?
F7 K1 S1 72.95(4) . . ?
F7 K1 S1 107.05(4) 7_455 . ?
O1 K1 S1 114.26(4) . 7_455 ?
O1 K1 S1 65.74(4) 7_455 7_455 ?
F7 K1 S1 107.05(4) . 7_455 ?
F7 K1 S1 72.95(4) 7_455 7_455 ?
S1 K1 S1 180.0 . 7_455 ?
O1 K1 S2 65.98(4) . . ?
O1 K1 S2 114.02(4) 7_455 . ?
F7 K1 S2 72.33(4) . . ?
F7 K1 S2 107.67(4) 7_455 . ?
S1 K1 S2 111.120(19) . . ?
S1 K1 S2 68.880(19) 7_455 . ?
O1 K1 S2 114.02(4) . 7_455 ?
O1 K1 S2 65.98(4) 7_455 7_455 ?
F7 K1 S2 107.67(4) . 7_455 ?
F7 K1 S2 72.33(4) 7_455 7_455 ?
S1 K1 S2 68.879(19) . 7_455 ?
S1 K1 S2 111.122(19) 7_455 7_455 ?
S2 K1 S2 180.0 . 7_455 ?
O1 K1 C18 136.25(6) . 7_455 ?
O1 K1 C18 43.75(6) 7_455 7_455 ?
F7 K1 C18 79.41(6) . 7_455 ?
F7 K1 C18 100.59(6) 7_455 7_455 ?
S1 K1 C18 148.57(5) . 7_455 ?
S1 K1 C18 31.43(5) 7_455 7_455 ?
S2 K1 C18 73.20(5) . 7_455 ?
S2 K1 C18 106.80(5) 7_455 7_455 ?
O1 K1 C21 136.77(6) . 7_455 ?
O1 K1 C21 43.23(6) 7_455 7_455 ?
F7 K1 C21 80.82(6) . 7_455 ?
F7 K1 C21 99.18(6) 7_455 7_455 ?
S1 K1 C21 74.33(5) . 7_455 ?
S1 K1 C21 105.67(5) 7_455 7_455 ?
S2 K1 C21 148.92(5) . 7_455 ?
S2 K1 C21 31.08(5) 7_455 7_455 ?
C18 K1 C21 86.92(6) 7_455 7_455 ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.1(4) . . . . ?
B1 C1 C2 C3 -178.1(2) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C1 C2 C3 C7 -179.3(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C7 C3 C4 C5 178.6(2) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C5 C8 -175.1(2) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C8 C5 C6 C1 175.1(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
B1 C1 C6 C5 178.8(2) . . . . ?
C4 C3 C7 F2A 141.5(3) . . . . ?
C2 C3 C7 F2A -40.4(4) . . . . ?
C4 C3 C7 F3B -158.2(4) . . . . ?
C2 C3 C7 F3B 19.9(5) . . . . ?
C4 C3 C7 F3A 6.7(4) . . . . ?
C2 C3 C7 F3A -175.2(3) . . . . ?
C4 C3 C7 F2B -18.2(5) . . . . ?
C2 C3 C7 F2B 159.9(4) . . . . ?
C4 C3 C7 F1A -105.9(3) . . . . ?
C2 C3 C7 F1A 72.2(3) . . . . ?
C4 C3 C7 F1B 95.0(4) . . . . ?
C2 C3 C7 F1B -86.9(4) . . . . ?
C4 C5 C8 F6 -28.0(3) . . . . ?
C6 C5 C8 F6 156.5(2) . . . . ?
C4 C5 C8 F4 -149.2(2) . . . . ?
C6 C5 C8 F4 35.3(3) . . . . ?
C4 C5 C8 F5 91.9(3) . . . . ?
C6 C5 C8 F5 -83.5(3) . . . . ?
C14 C9 C10 C11 1.4(4) . . . . ?
B1 C9 C10 C11 -177.5(2) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C9 C10 C11 C15 -176.1(2) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C15 C11 C12 C13 175.3(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C11 C12 C13 C16 -177.3(2) . . . . ?
C12 C13 C14 C9 1.8(4) . . . . ?
C16 C13 C14 C9 179.5(2) . . . . ?
C10 C9 C14 C13 -2.6(4) . . . . ?
B1 C9 C14 C13 176.3(2) . . . . ?
C12 C11 C15 F9 160.8(2) . . . . ?
C10 C11 C15 F9 -22.3(3) . . . . ?
C12 C11 C15 F8 -78.4(3) . . . . ?
C10 C11 C15 F8 98.5(3) . . . . ?
C12 C11 C15 F7 40.3(3) . . . . ?
C10 C11 C15 F7 -142.8(2) . . . . ?
C12 C13 C16 F11 -157.7(2) . . . . ?
C14 C13 C16 F11 24.6(4) . . . . ?
C12 C13 C16 F12 -35.2(3) . . . . ?
C14 C13 C16 F12 147.1(3) . . . . ?
C12 C13 C16 F10 82.7(3) . . . . ?
C14 C13 C16 F10 -95.0(3) . . . . ?
S1 C18 C19 O1 64.8(3) . . . . ?
O1 C20 C21 S2 -68.1(3) . . . . ?
C6 C1 B1 C1 133.8(3) . . . 2 ?
C2 C1 B1 C1 -47.02(18) . . . 2 ?
C6 C1 B1 C9 13.1(3) . . . . ?
C2 C1 B1 C9 -167.7(2) . . . . ?
C6 C1 B1 C9 -105.8(2) . . . 2 ?
C2 C1 B1 C9 73.4(3) . . . 2 ?
C10 C9 B1 C1 110.2(2) . . . . ?
C14 C9 B1 C1 -68.7(3) . . . . ?
C10 C9 B1 C1 -9.1(3) . . . 2 ?
C14 C9 B1 C1 172.0(2) . . . 2 ?
C10 C9 B1 C9 -129.3(3) . . . 2 ?
C14 C9 B1 C9 51.77(18) . . . 2 ?
C18 C19 O1 C20 179.2(2) . . . . ?
C18 C19 O1 K1 -14.8(3) . . . . ?
C21 C20 O1 C19 -175.9(2) . . . . ?
C21 C20 O1 K1 18.2(3) . . . . ?
F9 C15 F7 K1 -42.4(3) . . . . ?
F8 C15 F7 K1 -155.36(14) . . . . ?
C11 C15 F7 K1 81.9(3) . . . . ?
C22 C17 S1 C18 56.4(2) 7_455 . . . ?
C22 C17 S1 K1 -36.3(2) 7_455 . . . ?
C19 C18 S1 C17 -179.72(19) . . . . ?
C19 C18 S1 K1 -68.87(18) . . . . ?
C17 C22 S2 C21 -57.9(2) 7_455 . . . ?
C17 C22 S2 K1 32.0(2) 7_455 . . . ?
C20 C21 S2 C22 176.2(2) . . . . ?
C20 C21 S2 K1 68.00(19) . . . . ?

_refine_diff_density_max         1.116
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410990'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C12 H24 Na O4 Se2'
_chemical_formula_sum            'C44 H36 B F24 Na O4 Se2'
_chemical_formula_weight         1276.45

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.7830(12)
_cell_length_b                   67.748(7)
_cell_length_c                   17.4535(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.603(3)
_cell_angle_gamma                90
_cell_volume                     15015(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18479
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             7584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.617
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'

_exptl_special_details           
;
Rigaku CrystalClear-SM Expert 2.1 b29
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_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_reflns_number            70507
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -84
_diffrn_reflns_limit_k_max       84
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.962
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             26208
_reflns_number_gt                20975
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.

 Owing to rotational disorder of some CF₃ groups within the [BArF]⁻ anion,
 certain C-F bond lengths needed to be restrained using the DFIX command in 
 order to retain sensible bond lengths. Additionally, owing to positional 
 disorder within the macrocyclic ligand, certain C-C and C-O bond lengths also
 had to be restrained using DFIX.

 Isotropic thermal parameter restraints were applied to some F and C atoms.
;
_refine_ls_abs_structure_Flack   0.008(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         26208
_refine_ls_number_parameters     2212
_refine_ls_number_restraints     2580
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.5219(6) 0.67551(11) 0.3467(5) 0.0198(16) Uani 1 1 d . U . . .
C2 C 0.4428(6) 0.66148(11) 0.3216(5) 0.0197(16) Uani 1 1 d . U . . .
H2 H 0.3728 0.6659 0.3071 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4658(7) 0.64124(11) 0.3176(5) 0.0208(16) Uani 1 1 d . U . . .
C4 C 0.5659(6) 0.63421(11) 0.3356(5) 0.0198(16) Uani 1 1 d . U . . .
H4 H 0.5808 0.6205 0.3317 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6457(6) 0.64772(11) 0.3597(5) 0.0202(16) Uani 1 1 d . U . . .
C6 C 0.6224(6) 0.66798(11) 0.3652(5) 0.0217(16) Uani 1 1 d . U . . .
H6 H 0.6778 0.6768 0.3822 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3750(7) 0.62774(12) 0.2928(6) 0.0285(19) Uani 1 1 d . U . . .
C8 C 0.7564(7) 0.64074(12) 0.3828(5) 0.0265(18) Uani 1 1 d . U . . .
C9 C 0.3771(7) 0.70384(11) 0.3696(5) 0.0209(16) Uani 1 1 d . U . . .
C10 C 0.3201(7) 0.72073(11) 0.3423(5) 0.0249(18) Uani 1 1 d . U . . .
H10 H 0.3489 0.7292 0.3068 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2232(7) 0.72519(12) 0.3659(6) 0.032(2) Uani 1 1 d . U . . .
C12 C 0.1751(8) 0.71309(13) 0.4163(6) 0.035(2) Uani 1 1 d . U . . .
H12 H 0.1082 0.7162 0.4318 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2292(8) 0.69643(13) 0.4423(6) 0.032(2) Uani 1 1 d . U . . .
C14 C 0.3280(7) 0.69191(12) 0.4203(5) 0.0249(17) Uani 1 1 d . U . . .
H14 H 0.3632 0.6804 0.4405 0.030 Uiso 1 1 calc R U . . .
C15 C 0.1664(8) 0.74347(14) 0.3360(6) 0.047(2) Uani 1 1 d D U . . .
C16 C 0.1820(8) 0.68281(16) 0.4982(7) 0.042(2) Uani 1 1 d . U . . .
C17 C 0.5096(7) 0.70872(11) 0.2633(5) 0.0232(17) Uani 1 1 d . U . . .
C18 C 0.5319(7) 0.72886(12) 0.2540(5) 0.0254(18) Uani 1 1 d . U . . .
H18 H 0.5418 0.7371 0.2983 0.031 Uiso 1 1 calc R U . . .
C19 C 0.5400(7) 0.73714(13) 0.1811(6) 0.032(2) Uani 1 1 d . U . . .
C20 C 0.5226(8) 0.72593(14) 0.1148(6) 0.037(2) Uani 1 1 d . U . . .
H20 H 0.5254 0.7316 0.0653 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5009(7) 0.70606(14) 0.1236(5) 0.0294(18) Uani 1 1 d . U . . .
C22 C 0.4963(7) 0.69767(12) 0.1948(5) 0.0269(17) Uani 1 1 d . U . . .
H22 H 0.4836 0.6839 0.1978 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5639(10) 0.75884(15) 0.1782(8) 0.051(3) Uani 1 1 d . U . . .
C24 C 0.4864(9) 0.69324(17) 0.0526(6) 0.041(2) Uani 1 1 d . U . . .
C25 C 0.5818(7) 0.70890(11) 0.4168(5) 0.0233(17) Uani 1 1 d . U . . .
C26 C 0.5645(7) 0.70783(11) 0.4938(5) 0.0230(16) Uani 1 1 d . U . . .
H26 H 0.4995 0.7027 0.5063 0.028 Uiso 1 1 calc R U . . .
C27 C 0.6396(7) 0.71407(12) 0.5536(5) 0.0292(18) Uani 1 1 d . U . . .
C28 C 0.7358(7) 0.72172(12) 0.5388(5) 0.0274(18) Uani 1 1 d . U . . .
H28 H 0.7872 0.7259 0.5793 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7536(7) 0.72303(12) 0.4610(5) 0.0268(17) Uani 1 1 d . U . . .
C30 C 0.6785(7) 0.71655(11) 0.4029(5) 0.0240(17) Uani 1 1 d . U . . .
H30 H 0.6940 0.7174 0.3511 0.029 Uiso 1 1 calc R U . . .
C31 C 0.6148(8) 0.71247(15) 0.6345(6) 0.036(2) Uani 1 1 d . U . . .
C32 C 0.8557(8) 0.73084(15) 0.4425(6) 0.040(2) Uani 1 1 d D U . . .
C33 C 1.0402(6) 0.53920(11) 0.4377(5) 0.0197(16) Uani 1 1 d . U . . .
C34 C 1.0293(6) 0.53772(11) 0.5165(5) 0.0205(16) Uani 1 1 d . U . . .
H34 H 0.9650 0.5329 0.5316 0.025 Uiso 1 1 calc R U . . .
C35 C 1.1096(6) 0.54314(11) 0.5735(5) 0.0212(16) Uani 1 1 d . U . . .
C36 C 1.2042(6) 0.55068(12) 0.5544(5) 0.0240(17) Uani 1 1 d . U . . .
H36 H 1.2586 0.5544 0.5934 0.029 Uiso 1 1 calc R U . . .
C37 C 1.2172(6) 0.55266(12) 0.4764(5) 0.0234(16) Uani 1 1 d . U . . .
C38 C 1.1376(6) 0.54691(11) 0.4204(5) 0.0196(16) Uani 1 1 d . U . . .
H38 H 1.1489 0.5482 0.3678 0.024 Uiso 1 1 calc R U . . .
C39 C 1.0908(7) 0.54059(12) 0.6569(5) 0.0273(18) Uani 1 1 d . U . . .
C40 C 1.3184(7) 0.56000(14) 0.4512(6) 0.0309(19) Uani 1 1 d . U . . .
C41 C 0.9735(6) 0.50631(11) 0.3666(4) 0.0170(15) Uani 1 1 d . U . . .
C42 C 0.8969(7) 0.49257(11) 0.3385(5) 0.0238(17) Uani 1 1 d . U . . .
H42 H 0.8272 0.4971 0.3237 0.029 Uiso 1 1 calc R U . . .
C43 C 0.9186(7) 0.47234(11) 0.3314(5) 0.0221(16) Uani 1 1 d . U . . .
C44 C 1.0201(7) 0.46523(11) 0.3512(5) 0.0260(18) Uani 1 1 d . U . . .
H44 H 1.0356 0.4516 0.3461 0.031 Uiso 1 1 calc R U . . .
C45 C 1.0988(7) 0.47867(11) 0.3790(5) 0.0247(17) Uani 1 1 d . U . . .
C46 C 1.0756(7) 0.49848(11) 0.3869(5) 0.0208(16) Uani 1 1 d . U . . .
H46 H 1.1304 0.5072 0.4067 0.025 Uiso 1 1 calc R U . . .
C47 C 0.8294(8) 0.45900(12) 0.3025(5) 0.0294(19) Uani 1 1 d . U . . .
C48 C 1.2080(8) 0.47150(12) 0.4032(6) 0.032(2) Uani 1 1 d . U . . .
C49 C 0.8335(6) 0.53478(11) 0.3987(5) 0.0189(15) Uani 1 1 d . U . . .
C50 C 0.7816(6) 0.52198(11) 0.4445(5) 0.0210(16) Uani 1 1 d . U . . .
H50 H 0.8122 0.5094 0.4571 0.025 Uiso 1 1 calc R U . . .
C51 C 0.6859(7) 0.52676(12) 0.4729(5) 0.0252(17) Uani 1 1 d . U . . .
C52 C 0.6380(7) 0.54481(12) 0.4551(6) 0.0264(19) Uani 1 1 d . U . . .
H52 H 0.5736 0.5482 0.4741 0.032 Uiso 1 1 calc R U . . .
C53 C 0.6864(6) 0.55782(11) 0.4089(5) 0.0240(17) Uani 1 1 d . U . . .
C54 C 0.7811(6) 0.55292(11) 0.3814(5) 0.0207(17) Uani 1 1 d . U . . .
H54 H 0.8118 0.5621 0.3497 0.025 Uiso 1 1 calc R U . . .
C55 C 0.6375(8) 0.51274(13) 0.5237(7) 0.037(2) Uani 1 1 d . U . . .
C56 C 0.6362(6) 0.57762(12) 0.3902(5) 0.0304(19) Uani 1 1 d D U . . .
C57 C 0.9613(6) 0.54007(11) 0.2876(5) 0.0210(16) Uani 1 1 d . U . . .
C58 C 0.9499(6) 0.52929(12) 0.2177(5) 0.0230(16) Uani 1 1 d . U . . .
H58 H 0.9385 0.5155 0.2198 0.028 Uiso 1 1 calc R U . . .
C59 C 0.9544(7) 0.53796(13) 0.1466(5) 0.0262(18) Uani 1 1 d . U . . .
C60 C 0.9712(7) 0.55807(12) 0.1399(5) 0.0259(17) Uani 1 1 d . U . . .
H60 H 0.9745 0.5640 0.0909 0.031 Uiso 1 1 calc R U . . .
C61 C 0.9830(7) 0.56934(12) 0.2068(5) 0.0251(17) Uani 1 1 d . U . . .
C62 C 0.9790(6) 0.56057(11) 0.2788(5) 0.0220(17) Uani 1 1 d . U . . .
H62 H 0.9885 0.5686 0.3236 0.026 Uiso 1 1 calc R U . . .
C63 C 0.9448(8) 0.52534(14) 0.0750(6) 0.033(2) Uani 1 1 d . U . . .
C64 C 1.0024(8) 0.59102(14) 0.2037(6) 0.035(2) Uani 1 1 d . U . . .
C65 C 0.4993(6) 0.37737(11) 0.2644(5) 0.0184(15) Uani 1 1 d . U . . .
C66 C 0.4930(6) 0.36684(12) 0.1951(5) 0.0217(16) Uani 1 1 d . U . . .
H66 H 0.4871 0.3529 0.1967 0.026 Uiso 1 1 calc R U . . .
C67 C 0.4949(6) 0.37605(12) 0.1242(5) 0.0227(16) Uani 1 1 d . U . . .
C68 C 0.5067(6) 0.39655(13) 0.1184(5) 0.0230(16) Uani 1 1 d . U . . .
H68 H 0.5083 0.4029 0.0700 0.028 Uiso 1 1 calc R U . . .
C69 C 0.5161(6) 0.40722(12) 0.1880(5) 0.0186(15) Uani 1 1 d . U . . .
C70 C 0.5121(5) 0.39776(11) 0.2582(5) 0.0169(15) Uani 1 1 d . U . . .
H70 H 0.5184 0.4055 0.3040 0.020 Uiso 1 1 calc R U . . .
C71 C 0.4872(7) 0.36394(14) 0.0511(5) 0.0296(19) Uani 1 1 d . U . . .
C72 C 0.5279(7) 0.42919(13) 0.1859(6) 0.032(2) Uani 1 1 d . U . . .
C73 C 0.5153(6) 0.34335(10) 0.3456(5) 0.0173(15) Uani 1 1 d . U . . .
C74 C 0.6177(6) 0.33633(11) 0.3679(5) 0.0196(16) Uani 1 1 d . U . . .
H74 H 0.6706 0.3455 0.3874 0.024 Uiso 1 1 calc R U . . .
C75 C 0.6447(6) 0.31638(11) 0.3625(5) 0.0200(16) Uani 1 1 d . U . . .
C76 C 0.5688(7) 0.30225(12) 0.3355(5) 0.0216(16) Uani 1 1 d . U . . .
H76 H 0.5866 0.2887 0.3324 0.026 Uiso 1 1 calc R U . . .
C77 C 0.4684(7) 0.30874(11) 0.3137(5) 0.0232(17) Uani 1 1 d . U . . .
C78 C 0.4413(6) 0.32877(11) 0.3173(5) 0.0208(16) Uani 1 1 d . U . . .
H78 H 0.3711 0.3327 0.3001 0.025 Uiso 1 1 calc R U . . .
C79 C 0.7559(7) 0.30997(12) 0.3878(5) 0.0283(19) Uani 1 1 d . U . . .
C80 C 0.3817(8) 0.29461(12) 0.2852(6) 0.0308(19) Uani 1 1 d . U . . .
C81 C 0.5674(6) 0.37675(10) 0.4179(5) 0.0172(15) Uani 1 1 d . U . . .
C82 C 0.6658(6) 0.38481(10) 0.4037(5) 0.0178(15) Uani 1 1 d . U . . .
H82 H 0.6807 0.3863 0.3520 0.021 Uiso 1 1 calc R U . . .
C83 C 0.7402(6) 0.39049(11) 0.4631(5) 0.0210(16) Uani 1 1 d . U . . .
C84 C 0.7224(7) 0.38858(12) 0.5405(5) 0.0251(17) Uani 1 1 d . U . . .
H84 H 0.7742 0.3924 0.5813 0.030 Uiso 1 1 calc R U . . .
C85 C 0.6255(7) 0.38090(12) 0.5550(5) 0.0254(17) Uani 1 1 d . U . . .
C86 C 0.5502(6) 0.37512(11) 0.4943(5) 0.0232(16) Uani 1 1 d . U . . .
H86 H 0.4851 0.3699 0.5062 0.028 Uiso 1 1 calc R U . . .
C87 C 0.8447(7) 0.39831(13) 0.4458(5) 0.0273(18) Uani 1 1 d . U . . .
C88 C 0.6018(8) 0.37846(15) 0.6363(6) 0.037(2) Uani 1 1 d . U . . .
C89 C 0.3637(6) 0.37000(11) 0.3673(5) 0.0173(15) Uani 1 1 d . U . . .
C90 C 0.3176(7) 0.35801(12) 0.4191(5) 0.0253(18) Uani 1 1 d . U . . .
H90 H 0.3574 0.3473 0.4425 0.030 Uiso 1 1 calc R U . . .
C91 C 0.2139(7) 0.36110(12) 0.4382(6) 0.0284(19) Uani 1 1 d . U . . .
C92 C 0.1557(6) 0.37668(12) 0.4057(6) 0.0260(18) Uani 1 1 d . U . . .
H92 H 0.0864 0.3789 0.4185 0.031 Uiso 1 1 calc R U . . .
C93 C 0.1980(6) 0.38896(11) 0.3547(5) 0.0229(17) Uani 1 1 d . U . . .
C94 C 0.2994(6) 0.38566(10) 0.3356(5) 0.0192(16) Uani 1 1 d . U . . .
H94 H 0.3266 0.3943 0.2998 0.023 Uiso 1 1 calc R U . . .
C95 C 0.1718(8) 0.34792(15) 0.4966(7) 0.042(2) Uani 1 1 d . U . . .
C96 C 0.1337(7) 0.40585(12) 0.3193(6) 0.0290(19) Uani 1 1 d . U . . .
C97 C 1.1865(8) 0.61154(17) 0.5229(7) 0.047(3) Uani 1 1 d . U . . .
H97A H 1.2097 0.5993 0.4988 0.057 Uiso 1 1 calc R U . . .
H97B H 1.2385 0.6220 0.5152 0.057 Uiso 1 1 calc R U . . .
C98 C 1.1882(8) 0.60795(14) 0.6091(7) 0.039(2) Uani 1 1 d . U . . .
H98A H 1.1489 0.5957 0.6169 0.047 Uiso 1 1 calc R U . . .
H98B H 1.2621 0.6059 0.6316 0.047 Uiso 1 1 calc R U . . .
C99 C 1.2110(7) 0.64055(13) 0.6613(6) 0.033(2) Uani 1 1 d . U . . .
H99A H 1.2224 0.6463 0.6108 0.040 Uiso 1 1 calc R U . . .
H99B H 1.2802 0.6366 0.6883 0.040 Uiso 1 1 calc R U . . .
C100 C 1.1600(8) 0.65543(14) 0.7083(6) 0.036(2) Uani 1 1 d . U . . .
H10A H 1.1473 0.6495 0.7584 0.043 Uiso 1 1 calc R U . . .
H10B H 1.2070 0.6670 0.7187 0.043 Uiso 1 1 calc R U . . .
C101 C 1.0159(7) 0.67793(13) 0.7042(7) 0.036(2) Uani 1 1 d . U . . .
H10C H 1.0697 0.6883 0.7171 0.043 Uiso 1 1 calc R U . . .
H10D H 0.9902 0.6734 0.7527 0.043 Uiso 1 1 calc R U . . .
C102 C 0.9242(7) 0.68625(13) 0.6494(7) 0.036(2) Uani 1 1 d . U . . .
H10E H 0.9541 0.6933 0.6071 0.044 Uiso 1 1 calc R U . . .
H10F H 0.8874 0.6962 0.6780 0.044 Uiso 1 1 calc R U . . .
C103 C 0.7558(7) 0.65900(13) 0.6944(6) 0.030(2) Uani 1 1 d . U . . .
H10G H 0.7464 0.6707 0.7270 0.036 Uiso 1 1 calc R U . . .
H10H H 0.6849 0.6536 0.6772 0.036 Uiso 1 1 calc R U . . .
C104 C 0.8176(8) 0.64357(14) 0.7434(6) 0.036(2) Uani 1 1 d . U . . .
H10I H 0.8790 0.6501 0.7726 0.043 Uiso 1 1 calc R U . . .
H10J H 0.7725 0.6384 0.7814 0.043 Uiso 1 1 calc R U . . .
C105 C 0.7759(8) 0.61406(14) 0.6715(6) 0.036(2) Uani 1 1 d . U . . .
H10K H 0.7280 0.6209 0.6315 0.044 Uiso 1 1 calc R U . . .
H10L H 0.7342 0.6097 0.7129 0.044 Uiso 1 1 calc R U . . .
C106 C 0.8243(7) 0.59641(12) 0.6369(6) 0.0290(19) Uani 1 1 d . U . . .
H10M H 0.8721 0.5895 0.6768 0.035 Uiso 1 1 calc R U . . .
H10N H 0.7685 0.5871 0.6163 0.035 Uiso 1 1 calc R U . . .
C107 C 0.9324(8) 0.58793(13) 0.5405(7) 0.038(2) Uani 1 1 d . U . . .
H10O H 0.8826 0.5768 0.5290 0.046 Uiso 1 1 calc R U . . .
H10P H 0.9923 0.5830 0.5764 0.046 Uiso 1 1 calc R U . . .
C108 C 0.9725(8) 0.59458(14) 0.4667(6) 0.037(2) Uani 1 1 d . U . . .
H10Q H 0.9113 0.5957 0.4267 0.044 Uiso 1 1 calc R U . . .
H10R H 1.0184 0.5840 0.4500 0.044 Uiso 1 1 calc R U . . .
C109 C 0.6385(8) 0.44447(15) 0.5044(8) 0.047(3) Uani 1 1 d . U . . .
H10S H 0.6685 0.4343 0.4727 0.057 Uiso 1 1 calc R U . . .
H10T H 0.6852 0.4562 0.5061 0.057 Uiso 1 1 calc R U . . .
C110 C 0.6380(8) 0.43645(15) 0.5873(7) 0.046(3) Uani 1 1 d . U . . .
H11A H 0.5948 0.4243 0.5850 0.056 Uiso 1 1 calc R U . . .
H11B H 0.7109 0.4327 0.6075 0.056 Uiso 1 1 calc R U . . .
C111 C 0.6733(8) 0.46264(16) 0.6745(7) 0.043(2) Uani 1 1 d . U . . .
H11C H 0.6979 0.4714 0.6347 0.051 Uiso 1 1 calc R U . . .
H11D H 0.7345 0.4551 0.6991 0.051 Uiso 1 1 calc R U . . .
C112 C 0.6274(8) 0.47488(15) 0.7339(6) 0.041(2) Uani 1 1 d . U . . .
H11E H 0.6023 0.4663 0.7738 0.050 Uiso 1 1 calc R U . . .
H11F H 0.6814 0.4840 0.7592 0.050 Uiso 1 1 calc R U . . .
C113 C 0.4929(9) 0.49851(15) 0.7461(7) 0.044(3) Uani 1 1 d . U . . .
H11G H 0.5475 0.5067 0.7759 0.053 Uiso 1 1 calc R U . . .
H11H H 0.4580 0.4904 0.7830 0.053 Uiso 1 1 calc R U . . .
C114 C 0.4128(8) 0.51174(14) 0.7015(7) 0.044(3) Uani 1 1 d . U . . .
H11I H 0.4505 0.5208 0.6698 0.053 Uiso 1 1 calc R U . . .
H11J H 0.3791 0.5199 0.7389 0.053 Uiso 1 1 calc R U . . .
C115 C 0.2344(8) 0.48423(15) 0.7118(7) 0.041(2) Uani 1 1 d . U . . .
H11K H 0.2732 0.4868 0.7633 0.050 Uiso 1 1 calc R U . . .
H11L H 0.1618 0.4893 0.7123 0.050 Uiso 1 1 calc R U . . .
C116 C 0.2299(8) 0.46196(14) 0.6979(6) 0.037(2) Uani 1 1 d . U . . .
H11M H 0.1902 0.4555 0.7366 0.044 Uiso 1 1 calc R U . . .
H11N H 0.1932 0.4592 0.6460 0.044 Uiso 1 1 calc R U . . .
C117 C 0.3376(9) 0.43328(13) 0.7085(6) 0.040(2) Uani 1 1 d . U . . .
H11O H 0.2889 0.4287 0.7450 0.048 Uiso 1 1 calc R U . . .
H11P H 0.4097 0.4291 0.7290 0.048 Uiso 1 1 calc R U . . .
C118 C 0.3078(8) 0.42358(13) 0.6311(6) 0.034(2) Uani 1 1 d . U . . .
H11Q H 0.3105 0.4090 0.6368 0.041 Uiso 1 1 calc R U . . .
H11R H 0.2351 0.4274 0.6106 0.041 Uiso 1 1 calc R U . . .
C119 C 0.3493(8) 0.42253(13) 0.5033(6) 0.034(2) Uani 1 1 d . U . . .
H11S H 0.2852 0.4295 0.4805 0.040 Uiso 1 1 calc R U . . .
H11T H 0.3323 0.4083 0.5060 0.040 Uiso 1 1 calc R U . . .
C120 C 0.4365(8) 0.42540(13) 0.4521(6) 0.036(2) Uani 1 1 d . U . . .
H12A H 0.4077 0.4225 0.3982 0.043 Uiso 1 1 calc R U . . .
H12B H 0.4926 0.4156 0.4673 0.043 Uiso 1 1 calc R U . . .
C121 C 1.1877(10) 0.28020(18) 0.5121(10) 0.070(3) Uani 1 1 d . U . . .
H12C H 1.2212 0.2692 0.4866 0.084 Uiso 1 1 calc R U . . .
H12D H 1.2347 0.2918 0.5118 0.084 Uiso 1 1 calc R U . . .
C122 C 1.1796(10) 0.27454(18) 0.5941(10) 0.073(4) Uani 1 1 d . U . . .
H12E H 1.1351 0.2626 0.5947 0.087 Uiso 1 1 calc R U . . .
H12F H 1.2507 0.2711 0.6192 0.087 Uiso 1 1 calc R U . . .
C123 C 1.2070(9) 0.3051(2) 0.6648(8) 0.058(3) Uani 1 1 d . U . . .
H12G H 1.2279 0.3125 0.6202 0.070 Uiso 1 1 calc R U . . .
H12H H 1.2711 0.2994 0.6939 0.070 Uiso 1 1 calc R U . . .
C124 C 1.1523(10) 0.3184(2) 0.7157(8) 0.069(3) Uani 1 1 d . U . . .
H12I H 1.1292 0.3108 0.7592 0.083 Uiso 1 1 calc R U . . .
H12J H 1.2011 0.3289 0.7372 0.083 Uiso 1 1 calc R U . . .
C125 C 1.0146(11) 0.3424(2) 0.7121(9) 0.077(4) Uani 1 1 d . U . . .
H12K H 1.0686 0.3520 0.7335 0.093 Uiso 1 1 calc R U . . .
H12L H 0.9818 0.3366 0.7556 0.093 Uiso 1 1 calc R U . . .
C126 C 0.9318(10) 0.35282(18) 0.6582(10) 0.073(4) Uani 1 1 d . U . . .
H12M H 0.9677 0.3604 0.6204 0.088 Uiso 1 1 calc R U . . .
H12N H 0.8956 0.3625 0.6887 0.088 Uiso 1 1 calc R U . . .
C127 C 0.767(3) 0.3221(3) 0.686(2) 0.037(5) Uani 0.45(2) 1 d D U P A 1
H12O H 0.8091 0.3253 0.7352 0.044 Uiso 0.45(2) 1 calc R U P A 1
H12P H 0.6947 0.3272 0.6884 0.044 Uiso 0.45(2) 1 calc R U P A 1
C128 C 0.7611(19) 0.2996(3) 0.6772(15) 0.036(5) Uani 0.45(2) 1 d D U P A 1
H12Q H 0.7183 0.2939 0.7155 0.043 Uiso 0.45(2) 1 calc R U P A 1
H12R H 0.7283 0.2959 0.6249 0.043 Uiso 0.45(2) 1 calc R U P A 1
C129 C 0.867(3) 0.2706(4) 0.685(2) 0.044(6) Uani 0.45(2) 1 d . U P A 1
H12S H 0.9390 0.2662 0.7027 0.053 Uiso 0.45(2) 1 calc R U P A 1
H12T H 0.8213 0.2659 0.7232 0.053 Uiso 0.45(2) 1 calc R U P A 1
C130 C 0.835(6) 0.2600(9) 0.615(4) 0.046(7) Uani 0.45(2) 1 d D U P A 1
H13A H 0.7636 0.2639 0.5916 0.055 Uiso 0.45(2) 1 calc R U P A 1
H13B H 0.8372 0.2455 0.6233 0.055 Uiso 0.45(2) 1 calc R U P A 1
C133 C 0.757(2) 0.3270(3) 0.6889(19) 0.033(5) Uani 0.55(2) 1 d D U P A 2
H13C H 0.7572 0.3376 0.7281 0.040 Uiso 0.55(2) 1 calc R U P A 2
H13D H 0.6827 0.3238 0.6705 0.040 Uiso 0.55(2) 1 calc R U P A 2
C134 C 0.8116(15) 0.3086(2) 0.7258(12) 0.041(4) Uani 0.55(2) 1 d D U P A 2
H13E H 0.8828 0.3120 0.7509 0.049 Uiso 0.55(2) 1 calc R U P A 2
H13F H 0.7703 0.3030 0.7654 0.049 Uiso 0.55(2) 1 calc R U P A 2
C135 C 0.841(2) 0.2750(3) 0.6950(16) 0.047(5) Uani 0.55(2) 1 d D U P A 2
H13G H 0.7859 0.2707 0.7271 0.056 Uiso 0.55(2) 1 calc R U P A 2
H13H H 0.9104 0.2745 0.7264 0.056 Uiso 0.55(2) 1 calc R U P A 2
C136 C 0.840(4) 0.2623(7) 0.623(3) 0.040(6) Uani 0.55(2) 1 d D U P A 2
H13I H 0.8494 0.2484 0.6392 0.048 Uiso 0.55(2) 1 calc R U P A 2
H13J H 0.7686 0.2633 0.5935 0.048 Uiso 0.55(2) 1 calc R U P A 2
C131 C 0.8992(10) 0.25816(15) 0.4956(8) 0.052(3) Uani 1 1 d . U . . .
H13K H 0.8376 0.2646 0.4661 0.063 Uiso 1 1 calc R U . . .
H13L H 0.8826 0.2440 0.5005 0.063 Uiso 1 1 calc R U . . .
C132 C 0.9899(11) 0.26017(16) 0.4530(8) 0.061(3) Uani 1 1 d . U . . .
H13M H 0.9685 0.2560 0.3990 0.073 Uiso 1 1 calc R U . . .
H13N H 1.0448 0.2508 0.4752 0.073 Uiso 1 1 calc R U . . .
B1 B 0.4979(7) 0.69922(12) 0.3480(6) 0.0211(17) Uani 1 1 d . U . . .
B2 B 0.9505(7) 0.53013(12) 0.3727(6) 0.0190(17) Uani 1 1 d . U . . .
B3 B 0.4865(7) 0.36684(12) 0.3476(6) 0.0191(17) Uani 1 1 d . U . . .
F1 F 0.2965(5) 0.62954(9) 0.3372(4) 0.0476(16) Uani 1 1 d . U . . .
F2 F 0.3321(5) 0.63118(8) 0.2201(4) 0.0473(16) Uani 1 1 d . U . . .
F3 F 0.4029(4) 0.60855(7) 0.2958(4) 0.0400(14) Uani 1 1 d . U . . .
F4 F 0.8275(4) 0.65501(8) 0.3842(4) 0.0513(17) Uani 1 1 d . U . . .
F5 F 0.7693(4) 0.63246(9) 0.4530(3) 0.0424(14) Uani 1 1 d . U . . .
F6 F 0.7861(5) 0.62685(10) 0.3344(4) 0.0556(18) Uani 1 1 d . U . . .
F7A F 0.2361(17) 0.7587(3) 0.3307(18) 0.041(6) Uani 0.39(4) 1 d . U P B 1
F8A F 0.097(3) 0.7512(6) 0.379(2) 0.068(7) Uani 0.39(4) 1 d D U P B 1
F9A F 0.115(3) 0.7413(4) 0.2661(15) 0.073(7) Uani 0.39(4) 1 d D U P B 1
F7B F 0.2178(15) 0.7546(3) 0.2908(17) 0.068(5) Uani 0.61(4) 1 d D U P B 2
F8B F 0.134(2) 0.7539(3) 0.3950(11) 0.074(6) Uani 0.61(4) 1 d D U P B 2
F9B F 0.0731(14) 0.7389(2) 0.2932(15) 0.076(5) Uani 0.61(4) 1 d . U P B 2
F10 F 0.0800(7) 0.68605(13) 0.5010(6) 0.087(3) Uani 1 1 d . U . . .
F11 F 0.1876(6) 0.66385(9) 0.4792(4) 0.0554(18) Uani 1 1 d . U . . .
F12 F 0.2316(8) 0.68379(11) 0.5687(4) 0.081(3) Uani 1 1 d . U . . .
F13 F 0.6366(8) 0.76463(10) 0.2309(5) 0.087(3) Uani 1 1 d . U . . .
F14 F 0.4786(7) 0.76952(11) 0.1825(7) 0.101(3) Uani 1 1 d . U . . .
F15 F 0.5960(7) 0.76429(11) 0.1100(5) 0.079(2) Uani 1 1 d . U . . .
F16 F 0.4465(7) 0.70316(13) -0.0103(4) 0.079(3) Uani 1 1 d . U . . .
F17 F 0.4180(7) 0.67869(14) 0.0580(4) 0.079(3) Uani 1 1 d . U . . .
F18 F 0.5744(5) 0.68473(12) 0.0370(4) 0.067(2) Uani 1 1 d . U . . .
F19 F 0.5473(5) 0.72639(10) 0.6528(4) 0.0539(18) Uani 1 1 d . U . . .
F20 F 0.6996(5) 0.71356(11) 0.6877(4) 0.0530(17) Uani 1 1 d . U . . .
F21 F 0.5699(5) 0.69487(10) 0.6488(4) 0.0495(16) Uani 1 1 d . U . . .
F22A F 0.9327(12) 0.7338(4) 0.4967(8) 0.086(8) Uani 0.56(2) 1 d D U P C 1
F23A F 0.8435(12) 0.7464(2) 0.3959(12) 0.071(6) Uani 0.56(2) 1 d . U P C 1
F24A F 0.9053(10) 0.7183(2) 0.3939(11) 0.067(5) Uani 0.56(2) 1 d . U P C 1
F22B F 0.8668(16) 0.7330(5) 0.3697(8) 0.084(10) Uani 0.44(2) 1 d D U P C 2
F23B F 0.9342(11) 0.7189(3) 0.4719(15) 0.068(8) Uani 0.44(2) 1 d . U P C 2
F24B F 0.8843(14) 0.7482(3) 0.4780(15) 0.072(8) Uani 0.44(2) 1 d . U P C 2
F25 F 1.0253(5) 0.55447(8) 0.6786(3) 0.0386(13) Uani 1 1 d . U . . .
F26 F 1.1805(4) 0.54215(8) 0.7055(3) 0.0347(12) Uani 1 1 d . U . . .
F27 F 1.0491(5) 0.52306(7) 0.6703(3) 0.0357(12) Uani 1 1 d . U . . .
F28 F 1.3647(5) 0.54672(10) 0.4112(6) 0.071(2) Uani 1 1 d . U . . .
F29 F 1.3021(5) 0.57518(10) 0.4023(4) 0.0544(18) Uani 1 1 d . U . . .
F30 F 1.3863(5) 0.56627(14) 0.5086(4) 0.076(3) Uani 1 1 d . U . . .
F31 F 0.7885(7) 0.46398(10) 0.2322(5) 0.080(3) Uani 1 1 d . U . . .
F32 F 0.7540(6) 0.45891(12) 0.3473(5) 0.074(2) Uani 1 1 d . U . . .
F33 F 0.8605(5) 0.44027(8) 0.2958(4) 0.0557(18) Uani 1 1 d . U . . .
F34 F 1.2814(5) 0.48486(9) 0.3906(6) 0.068(2) Uani 1 1 d . U . . .
F35 F 1.2257(5) 0.46758(10) 0.4788(4) 0.0548(18) Uani 1 1 d . U . . .
F36 F 1.2326(5) 0.45501(8) 0.3686(3) 0.0411(15) Uani 1 1 d . U . . .
F37 F 0.5368(5) 0.51639(11) 0.5284(6) 0.079(3) Uani 1 1 d . U . . .
F38 F 0.6863(7) 0.51295(11) 0.5963(4) 0.070(2) Uani 1 1 d . U . . .
F39 F 0.6443(6) 0.49409(8) 0.5005(4) 0.0568(18) Uani 1 1 d . U . . .
F40A F 0.642(2) 0.5826(3) 0.3165(9) 0.069(6) Uani 0.55(3) 1 d . U P D 1
F41A F 0.5397(11) 0.5790(2) 0.4033(14) 0.056(5) Uani 0.55(3) 1 d . U P D 1
F42A F 0.6863(17) 0.5918(2) 0.4328(14) 0.070(5) Uani 0.55(3) 1 d . U P D 1
F40B F 0.629(2) 0.5883(3) 0.4534(8) 0.077(8) Uani 0.45(3) 1 d D U P D 2
F41B F 0.6883(15) 0.5883(3) 0.3433(14) 0.057(5) Uani 0.45(3) 1 d D U P D 2
F42B F 0.5381(11) 0.5755(2) 0.3538(17) 0.067(6) Uani 0.45(3) 1 d D U P D 2
F43 F 1.0375(6) 0.51862(13) 0.0590(5) 0.073(2) Uani 1 1 d . U . . .
F44 F 0.8881(7) 0.50896(12) 0.0825(4) 0.076(2) Uani 1 1 d . U . . .
F45 F 0.8976(8) 0.53420(11) 0.0144(4) 0.087(3) Uani 1 1 d . U . . .
F46A F 1.1019(14) 0.5951(3) 0.2365(16) 0.066(6) Uani 0.64(5) 1 d . U P E 1
F47A F 0.940(2) 0.60135(16) 0.2453(16) 0.069(8) Uani 0.64(5) 1 d . U P E 1
F48A F 0.995(2) 0.5984(4) 0.1348(11) 0.054(5) Uani 0.64(5) 1 d . U P E 1
F46B F 1.066(4) 0.5988(5) 0.257(2) 0.072(11) Uani 0.36(5) 1 d . U P E 2
F47B F 0.912(2) 0.6015(4) 0.196(4) 0.077(11) Uani 0.36(5) 1 d . U P E 2
F48B F 1.041(4) 0.5971(8) 0.138(3) 0.074(11) Uani 0.36(5) 1 d . U P E 2
F49 F 0.4207(6) 0.34918(12) 0.0523(4) 0.075(3) Uani 1 1 d . U . . .
F50 F 0.5785(5) 0.35640(11) 0.0380(4) 0.060(2) Uani 1 1 d . U . . .
F51 F 0.4507(7) 0.37452(12) -0.0110(4) 0.075(2) Uani 1 1 d . U . . .
F52 F 0.5693(5) 0.43577(8) 0.1236(4) 0.0466(15) Uani 1 1 d . U . . .
F53 F 0.4327(5) 0.43835(8) 0.1843(4) 0.0467(16) Uani 1 1 d . U . . .
F54 F 0.5873(5) 0.43609(8) 0.2474(4) 0.0486(17) Uani 1 1 d . U . . .
F55 F 0.8240(4) 0.32461(8) 0.3961(4) 0.0405(14) Uani 1 1 d . U . . .
F56 F 0.7629(5) 0.30068(8) 0.4581(4) 0.0437(14) Uani 1 1 d . U . . .
F57 F 0.7910(5) 0.29678(9) 0.3402(4) 0.0557(19) Uani 1 1 d . U . . .
F58 F 0.3011(5) 0.29531(9) 0.3279(4) 0.0532(17) Uani 1 1 d . U . . .
F59 F 0.4139(5) 0.27568(7) 0.2864(4) 0.0464(16) Uani 1 1 d . U . . .
F60 F 0.3397(5) 0.29834(8) 0.2129(4) 0.0485(16) Uani 1 1 d . U . . .
F61 F 0.8571(5) 0.39895(10) 0.3717(4) 0.0492(16) Uani 1 1 d . U . . .
F62 F 0.8648(5) 0.41672(9) 0.4728(4) 0.0503(17) Uani 1 1 d . U . . .
F63 F 0.9256(4) 0.38767(10) 0.4805(4) 0.0512(17) Uani 1 1 d . U . . .
F64 F 0.6839(5) 0.38218(14) 0.6886(4) 0.069(2) Uani 1 1 d . U . . .
F65 F 0.5714(6) 0.36004(9) 0.6512(4) 0.0508(16) Uani 1 1 d . U . . .
F66 F 0.5239(5) 0.39030(10) 0.6535(4) 0.0554(19) Uani 1 1 d . U . . .
F67 F 0.1876(6) 0.32873(8) 0.4820(4) 0.0558(18) Uani 1 1 d . U . . .
F68 F 0.0686(6) 0.34957(12) 0.4960(6) 0.086(3) Uani 1 1 d . U . . .
F69 F 0.2191(8) 0.35062(12) 0.5665(4) 0.081(3) Uani 1 1 d . U . . .
F70 F 0.0459(4) 0.39954(8) 0.2743(4) 0.0443(15) Uani 1 1 d . U . . .
F71 F 0.0982(4) 0.41700(7) 0.3752(4) 0.0403(14) Uani 1 1 d . U . . .
F72 F 0.1852(4) 0.41768(8) 0.2765(4) 0.0414(15) Uani 1 1 d . U . . .
Na1 Na 0.9677(3) 0.63370(5) 0.6089(2) 0.0259(7) Uani 1 1 d . U . . .
Na2 Na 0.4363(3) 0.46438(5) 0.6061(2) 0.0265(7) Uani 1 1 d . U . . .
Na3 Na 0.9666(3) 0.30168(5) 0.5915(3) 0.0395(9) Uani 1 1 d . U . . .
O1 O 1.1437(5) 0.62374(9) 0.6502(4) 0.0300(13) Uani 1 1 d . U . . .
O2 O 1.0611(5) 0.66164(8) 0.6665(4) 0.0283(13) Uani 1 1 d . U . . .
O3 O 0.8553(5) 0.62699(8) 0.7019(4) 0.0300(14) Uani 1 1 d . U . . .
O4 O 0.8821(5) 0.60294(8) 0.5760(4) 0.0253(12) Uani 1 1 d . U . . .
O5 O 0.5987(5) 0.44978(10) 0.6405(5) 0.0411(16) Uani 1 1 d . U . . .
O6 O 0.5409(5) 0.48593(10) 0.6949(4) 0.0360(16) Uani 1 1 d . U . . .
O7 O 0.3338(5) 0.45435(9) 0.7040(4) 0.0328(14) Uani 1 1 d . U . . .
O8 O 0.3797(5) 0.42983(8) 0.5791(4) 0.0266(13) Uani 1 1 d . U . . .
O9 O 1.1356(6) 0.28985(11) 0.6391(6) 0.056(2) Uani 1 1 d . U . . .
O10 O 1.0633(6) 0.32706(12) 0.6715(4) 0.0465(17) Uani 1 1 d . U . . .
O11A O 0.8675(14) 0.2922(2) 0.6898(11) 0.034(3) Uani 0.45(2) 1 d . U P A 1
O11B O 0.8192(14) 0.29416(19) 0.6640(10) 0.036(3) Uani 0.55(2) 1 d D U P A 2
O12 O 0.9156(6) 0.26668(9) 0.5708(4) 0.0402(15) Uani 1 1 d D U . . .
Se1 Se 1.05055(8) 0.61935(2) 0.46873(6) 0.0347(2) Uani 1 1 d . U . . .
Se2 Se 0.82012(7) 0.66760(2) 0.60335(6) 0.0289(2) Uani 1 1 d . U . . .
Se3 Se 0.50054(8) 0.45184(2) 0.45493(6) 0.0350(2) Uani 1 1 d . U . . .
Se4 Se 0.30242(8) 0.49869(2) 0.63416(7) 0.0379(3) Uani 1 1 d . U . . .
Se5 Se 1.05351(10) 0.28652(2) 0.45110(8) 0.0547(4) Uani 1 1 d . U . . .
Se6 Se 0.82750(9) 0.33643(2) 0.60283(7) 0.0409(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.385(11) . ?
C1 C2 1.420(11) . ?
C1 B1 1.636(11) . ?
C2 C3 1.406(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(11) . ?
C3 C7 1.502(12) . ?
C4 C5 1.399(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(11) . ?
C5 C8 1.501(11) . ?
C6 H6 0.9500 . ?
C7 F1 1.342(11) . ?
C7 F2 1.342(11) . ?
C7 F3 1.347(9) . ?
C8 F4 1.326(10) . ?
C8 F5 1.340(11) . ?
C8 F6 1.347(10) . ?
C9 C14 1.400(12) . ?
C9 C10 1.410(11) . ?
C9 B1 1.661(13) . ?
C10 C11 1.384(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(14) . ?
C11 C15 1.498(12) . ?
C12 C13 1.373(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(13) . ?
C13 C16 1.518(14) . ?
C14 H14 0.9500 . ?
C15 F7B 1.322(11) . ?
C15 F9A 1.326(13) . ?
C15 F8A 1.331(13) . ?
C15 F8B 1.351(12) . ?
C15 F9B 1.369(19) . ?
C15 F7A 1.38(2) . ?
C16 F12 1.319(14) . ?
C16 F10 1.329(12) . ?
C16 F11 1.331(12) . ?
C17 C22 1.404(12) . ?
C17 C18 1.407(11) . ?
C17 B1 1.636(13) . ?
C18 C19 1.406(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(14) . ?
C19 C23 1.503(13) . ?
C20 C21 1.386(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(13) . ?
C21 C24 1.506(13) . ?
C22 H22 0.9500 . ?
C23 F13 1.292(14) . ?
C23 F14 1.318(14) . ?
C23 F15 1.354(15) . ?
C24 F18 1.319(12) . ?
C24 F17 1.329(13) . ?
C24 F16 1.338(13) . ?
C25 C30 1.387(12) . ?
C25 C26 1.389(13) . ?
C25 B1 1.650(12) . ?
C26 C27 1.400(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(13) . ?
C27 C31 1.488(14) . ?
C28 C29 1.406(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(12) . ?
C29 C32 1.478(14) . ?
C30 H30 0.9500 . ?
C31 F19 1.341(11) . ?
C31 F20 1.345(11) . ?
C31 F21 1.359(12) . ?
C32 F22A 1.299(11) . ?
C32 F22B 1.302(12) . ?
C32 F23A 1.330(17) . ?
C32 F23B 1.345(18) . ?
C32 F24B 1.359(18) . ?
C32 F24A 1.403(17) . ?
C33 C34 1.402(12) . ?
C33 C38 1.415(12) . ?
C33 B2 1.637(11) . ?
C34 C35 1.395(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(12) . ?
C35 C39 1.511(12) . ?
C36 C37 1.396(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(11) . ?
C37 C40 1.498(12) . ?
C38 H38 0.9500 . ?
C39 F27 1.334(10) . ?
C39 F25 1.343(10) . ?
C39 F26 1.350(10) . ?
C40 F30 1.319(11) . ?
C40 F28 1.320(11) . ?
C40 F29 1.337(12) . ?
C41 C42 1.398(11) . ?
C41 C46 1.414(11) . ?
C41 B2 1.646(11) . ?
C42 C43 1.406(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(12) . ?
C43 C47 1.496(12) . ?
C44 C45 1.402(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(10) . ?
C45 C48 1.492(12) . ?
C46 H46 0.9500 . ?
C47 F32 1.309(12) . ?
C47 F31 1.321(11) . ?
C47 F33 1.338(10) . ?
C48 F36 1.325(10) . ?
C48 F34 1.339(12) . ?
C48 F35 1.340(12) . ?
C49 C50 1.398(12) . ?
C49 C54 1.416(10) . ?
C49 B2 1.642(12) . ?
C50 C51 1.409(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(11) . ?
C51 C55 1.483(13) . ?
C52 C53 1.387(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(12) . ?
C53 C56 1.506(11) . ?
C54 H54 0.9500 . ?
C55 F37 1.323(11) . ?
C55 F39 1.333(11) . ?
C55 F38 1.345(14) . ?
C56 F41A 1.284(15) . ?
C56 F41B 1.329(11) . ?
C56 F42A 1.332(17) . ?
C56 F40B 1.332(11) . ?
C56 F40A 1.339(18) . ?
C56 F42B 1.347(11) . ?
C57 C58 1.415(12) . ?
C57 C62 1.418(11) . ?
C57 B2 1.651(12) . ?
C58 C59 1.381(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.387(12) . ?
C59 C63 1.507(13) . ?
C60 C61 1.389(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.396(12) . ?
C61 C64 1.491(12) . ?
C62 H62 0.9500 . ?
C63 F45 1.302(11) . ?
C63 F43 1.327(12) . ?
C63 F44 1.341(12) . ?
C64 F46B 1.27(3) . ?
C64 F48A 1.30(2) . ?
C64 F47A 1.333(15) . ?
C64 F47B 1.35(3) . ?
C64 F48B 1.36(5) . ?
C64 F46A 1.363(19) . ?
C65 C70 1.397(10) . ?
C65 C66 1.397(12) . ?
C65 B3 1.643(12) . ?
C66 C67 1.389(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.402(12) . ?
C67 C71 1.510(11) . ?
C68 C69 1.407(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.389(11) . ?
C69 C72 1.496(12) . ?
C70 H70 0.9500 . ?
C71 F49 1.315(11) . ?
C71 F50 1.318(11) . ?
C71 F51 1.339(12) . ?
C72 F54 1.328(11) . ?
C72 F52 1.340(12) . ?
C72 F53 1.363(11) . ?
C73 C74 1.404(11) . ?
C73 C78 1.417(11) . ?
C73 B3 1.635(10) . ?
C74 C75 1.401(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.406(12) . ?
C75 C79 1.503(11) . ?
C76 C77 1.369(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.404(10) . ?
C77 C80 1.505(12) . ?
C78 H78 0.9500 . ?
C79 F55 1.316(11) . ?
C79 F57 1.332(10) . ?
C79 F56 1.373(11) . ?
C80 F60 1.337(11) . ?
C80 F58 1.340(12) . ?
C80 F59 1.346(10) . ?
C81 C86 1.380(12) . ?
C81 C82 1.419(11) . ?
C81 B3 1.654(12) . ?
C82 C83 1.379(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.402(13) . ?
C83 C87 1.499(12) . ?
C84 C85 1.393(12) . ?
C84 H84 0.9500 . ?
C85 C86 1.403(12) . ?
C85 C88 1.493(14) . ?
C86 H86 0.9500 . ?
C87 F61 1.321(11) . ?
C87 F63 1.346(10) . ?
C87 F62 1.348(10) . ?
C88 F64 1.333(12) . ?
C88 F66 1.340(11) . ?
C88 F65 1.341(12) . ?
C89 C90 1.394(12) . ?
C89 C94 1.415(10) . ?
C89 B3 1.659(11) . ?
C90 C91 1.420(12) . ?
C90 H90 0.9500 . ?
C91 C92 1.376(11) . ?
C91 C95 1.500(13) . ?
C92 C93 1.375(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.393(11) . ?
C93 C96 1.500(11) . ?
C94 H94 0.9500 . ?
C95 F69 1.312(14) . ?
C95 F68 1.322(12) . ?
C95 F67 1.345(12) . ?
C96 F72 1.321(11) . ?
C96 F71 1.353(11) . ?
C96 F70 1.363(11) . ?
C97 C98 1.521(16) . ?
C97 Se1 1.953(11) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 O1 1.442(12) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 O1 1.426(11) . ?
C99 C100 1.496(14) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 O2 1.448(11) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 O2 1.439(11) . ?
C101 C102 1.533(14) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 Se2 1.941(9) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.514(13) . ?
C103 Se2 1.961(9) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 O3 1.448(10) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 O3 1.398(11) . ?
C105 C106 1.505(12) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 O4 1.432(11) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 O4 1.386(11) . ?
C107 C108 1.509(15) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 Se1 1.951(10) . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C109 C110 1.546(17) . ?
C109 Se3 1.938(12) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C110 O5 1.427(13) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 O5 1.374(12) . ?
C111 C112 1.499(15) . ?
C111 Na2 3.127(10) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 O6 1.440(11) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 O6 1.424(12) . ?
C113 C114 1.508(15) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 Se4 1.942(10) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.528(13) . ?
C115 Se4 1.956(11) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 O7 1.417(11) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 O7 1.430(11) . ?
C117 C118 1.511(14) . ?
C117 Na2 3.122(11) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 O8 1.428(12) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C119 O8 1.425(11) . ?
C119 C120 1.519(14) . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C120 Se3 1.968(9) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.50(2) . ?
C121 Se5 1.959(14) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 O9 1.452(17) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 O9 1.417(14) . ?
C123 C124 1.50(2) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 O10 1.425(16) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C125 O10 1.438(15) . ?
C125 C126 1.51(2) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C126 Se6 1.910(12) . ?
C126 H12M 0.9900 . ?
C126 H12N 0.9900 . ?
C127 C128 1.537(13) . ?
C127 Se6 1.97(4) . ?
C127 H12O 0.9900 . ?
C127 H12P 0.9900 . ?
C128 O11A 1.44(3) . ?
C128 H12Q 0.9900 . ?
C128 H12R 0.9900 . ?
C129 C130 1.43(7) . ?
C129 O11A 1.46(3) . ?
C129 H12S 0.9900 . ?
C129 H12T 0.9900 . ?
C130 O12 1.435(13) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C133 C134 1.538(13) . ?
C133 Se6 1.95(3) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C134 O11B 1.47(2) . ?
C134 H13E 0.9900 . ?
C134 H13F 0.9900 . ?
C135 O11B 1.422(13) . ?
C135 C136 1.53(4) . ?
C135 H13G 0.9900 . ?
C135 H13H 0.9900 . ?
C136 O12 1.434(13) . ?
C136 H13I 0.9900 . ?
C136 H13J 0.9900 . ?
C131 O12 1.426(14) . ?
C131 C132 1.455(17) . ?
C131 H13K 0.9900 . ?
C131 H13L 0.9900 . ?
C132 Se5 1.963(12) . ?
C132 H13M 0.9900 . ?
C132 H13N 0.9900 . ?
Na1 O3 2.332(7) . ?
Na1 O1 2.380(7) . ?
Na1 O4 2.393(6) . ?
Na1 O2 2.396(7) . ?
Na1 Se1 2.942(3) . ?
Na1 Se2 2.967(3) . ?
Na2 O5 2.315(7) . ?
Na2 O7 2.369(8) . ?
Na2 O6 2.417(7) . ?
Na2 O8 2.479(7) . ?
Na2 Se4 2.961(3) . ?
Na2 Se3 2.976(4) . ?
Na3 O11A 2.338(19) . ?
Na3 O9 2.363(9) . ?
Na3 O11B 2.443(15) . ?
Na3 O10 2.457(8) . ?
Na3 O12 2.475(7) . ?
Na3 Se6 2.971(4) . ?
Na3 Se5 2.986(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
_geom_angle_publ_flag
C6 C1 C2 115.7(7) . . ?
C6 C1 B1 121.9(7) . . ?
C2 C1 B1 122.3(7) . . ?
C3 C2 C1 121.5(7) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 121.6(8) . . ?
C4 C3 C7 121.7(7) . . ?
C2 C3 C7 116.7(7) . . ?
C3 C4 C5 118.2(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 C8 120.4(7) . . ?
C6 C5 C8 119.3(7) . . ?
C1 C6 C5 122.7(8) . . ?
C1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
F1 C7 F2 106.2(8) . . ?
F1 C7 F3 106.1(7) . . ?
F2 C7 F3 106.4(7) . . ?
F1 C7 C3 112.4(7) . . ?
F2 C7 C3 112.7(7) . . ?
F3 C7 C3 112.6(7) . . ?
F4 C8 F5 106.0(8) . . ?
F4 C8 F6 106.1(8) . . ?
F5 C8 F6 105.4(7) . . ?
F4 C8 C5 113.5(7) . . ?
F5 C8 C5 113.0(7) . . ?
F6 C8 C5 112.1(7) . . ?
C14 C9 C10 115.6(8) . . ?
C14 C9 B1 122.0(7) . . ?
C10 C9 B1 122.2(8) . . ?
C11 C10 C9 121.4(8) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 122.3(8) . . ?
C10 C11 C15 119.4(8) . . ?
C12 C11 C15 118.3(8) . . ?
C13 C12 C11 116.7(9) . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
C12 C13 C14 121.8(9) . . ?
C12 C13 C16 119.3(9) . . ?
C14 C13 C16 118.8(8) . . ?
C13 C14 C9 122.2(8) . . ?
C13 C14 H14 118.9 . . ?
C9 C14 H14 118.9 . . ?
F9A C15 F8A 106(2) . . ?
F7B C15 F8B 111.7(15) . . ?
F7B C15 F9B 105.4(13) . . ?
F8B C15 F9B 102.3(13) . . ?
F9A C15 F7A 106.1(17) . . ?
F8A C15 F7A 103(2) . . ?
F7B C15 C11 115.3(10) . . ?
F9A C15 C11 113.4(13) . . ?
F8A C15 C11 117(2) . . ?
F8B C15 C11 110.2(12) . . ?
F9B C15 C11 111.0(10) . . ?
F7A C15 C11 110.7(12) . . ?
F12 C16 F10 109.0(10) . . ?
F12 C16 F11 104.2(8) . . ?
F10 C16 F11 104.5(10) . . ?
F12 C16 C13 112.6(10) . . ?
F10 C16 C13 112.9(8) . . ?
F11 C16 C13 112.9(9) . . ?
C22 C17 C18 115.2(8) . . ?
C22 C17 B1 123.1(7) . . ?
C18 C17 B1 121.7(8) . . ?
C19 C18 C17 121.9(9) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 121.2(9) . . ?
C20 C19 C23 121.6(9) . . ?
C18 C19 C23 117.2(9) . . ?
C19 C20 C21 117.2(9) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?
C22 C21 C20 122.1(9) . . ?
C22 C21 C24 119.4(9) . . ?
C20 C21 C24 118.5(9) . . ?
C21 C22 C17 122.4(8) . . ?
C21 C22 H22 118.8 . . ?
C17 C22 H22 118.8 . . ?
F13 C23 F14 108.9(12) . . ?
F13 C23 F15 106.0(10) . . ?
F14 C23 F15 103.7(10) . . ?
F13 C23 C19 113.9(9) . . ?
F14 C23 C19 111.3(10) . . ?
F15 C23 C19 112.3(10) . . ?
F18 C24 F17 105.9(10) . . ?
F18 C24 F16 107.7(9) . . ?
F17 C24 F16 103.8(9) . . ?
F18 C24 C21 113.3(9) . . ?
F17 C24 C21 112.9(9) . . ?
F16 C24 C21 112.6(9) . . ?
C30 C25 C26 115.6(8) . . ?
C30 C25 B1 122.7(8) . . ?
C26 C25 B1 121.4(8) . . ?
C25 C26 C27 122.3(8) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 121.5(9) . . ?
C28 C27 C31 119.6(8) . . ?
C26 C27 C31 118.9(9) . . ?
C27 C28 C29 116.6(8) . . ?
C27 C28 H28 121.7 . . ?
C29 C28 H28 121.7 . . ?
C30 C29 C28 120.8(8) . . ?
C30 C29 C32 120.6(9) . . ?
C28 C29 C32 118.6(8) . . ?
C29 C30 C25 123.2(9) . . ?
C29 C30 H30 118.4 . . ?
C25 C30 H30 118.4 . . ?
F19 C31 F20 106.7(8) . . ?
F19 C31 F21 106.1(8) . . ?
F20 C31 F21 104.2(8) . . ?
F19 C31 C27 112.8(8) . . ?
F20 C31 C27 114.1(8) . . ?
F21 C31 C27 112.3(8) . . ?
F22A C32 F23A 110.5(15) . . ?
F22B C32 F23B 106.1(18) . . ?
F22B C32 F24B 107.2(17) . . ?
F23B C32 F24B 101.3(16) . . ?
F22A C32 F24A 100.1(13) . . ?
F23A C32 F24A 98.0(13) . . ?
F22A C32 C29 120.6(11) . . ?
F22B C32 C29 116.8(10) . . ?
F23A C32 C29 112.0(10) . . ?
F23B C32 C29 109.9(10) . . ?
F24B C32 C29 114.1(11) . . ?
F24A C32 C29 112.8(9) . . ?
C34 C33 C38 115.2(7) . . ?
C34 C33 B2 120.8(7) . . ?
C38 C33 B2 123.6(8) . . ?
C35 C34 C33 122.2(8) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C36 C35 C34 121.0(8) . . ?
C36 C35 C39 120.9(8) . . ?
C34 C35 C39 118.1(8) . . ?
C35 C36 C37 118.4(7) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C38 C37 C36 120.0(8) . . ?
C38 C37 C40 118.4(8) . . ?
C36 C37 C40 121.5(8) . . ?
C37 C38 C33 123.2(8) . . ?
C37 C38 H38 118.4 . . ?
C33 C38 H38 118.4 . . ?
F27 C39 F25 107.4(7) . . ?
F27 C39 F26 106.7(7) . . ?
F25 C39 F26 106.3(7) . . ?
F27 C39 C35 112.5(7) . . ?
F25 C39 C35 111.4(7) . . ?
F26 C39 C35 112.3(7) . . ?
F30 C40 F28 109.0(8) . . ?
F30 C40 F29 106.1(8) . . ?
F28 C40 F29 103.5(9) . . ?
F30 C40 C37 113.5(8) . . ?
F28 C40 C37 112.6(8) . . ?
F29 C40 C37 111.5(7) . . ?
C42 C41 C46 115.3(7) . . ?
C42 C41 B2 123.5(7) . . ?
C46 C41 B2 121.2(7) . . ?
C41 C42 C43 122.9(8) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C44 C43 C42 120.2(8) . . ?
C44 C43 C47 121.8(7) . . ?
C42 C43 C47 117.9(8) . . ?
C43 C44 C45 118.3(7) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C46 C45 C44 120.6(8) . . ?
C46 C45 C48 119.5(8) . . ?
C44 C45 C48 119.8(7) . . ?
C45 C46 C41 122.7(8) . . ?
C45 C46 H46 118.6 . . ?
C41 C46 H46 118.6 . . ?
F32 C47 F31 108.4(10) . . ?
F32 C47 F33 107.1(8) . . ?
F31 C47 F33 104.5(8) . . ?
F32 C47 C43 112.8(8) . . ?
F31 C47 C43 111.3(7) . . ?
F33 C47 C43 112.4(8) . . ?
F36 C48 F34 106.8(8) . . ?
F36 C48 F35 105.0(7) . . ?
F34 C48 F35 104.7(8) . . ?
F36 C48 C45 114.2(8) . . ?
F34 C48 C45 112.5(7) . . ?
F35 C48 C45 112.9(8) . . ?
C50 C49 C54 114.5(7) . . ?
C50 C49 B2 123.2(7) . . ?
C54 C49 B2 122.1(7) . . ?
C49 C50 C51 123.2(7) . . ?
C49 C50 H50 118.4 . . ?
C51 C50 H50 118.4 . . ?
C52 C51 C50 120.2(8) . . ?
C52 C51 C55 119.7(8) . . ?
C50 C51 C55 120.1(7) . . ?
C51 C52 C53 118.4(8) . . ?
C51 C52 H52 120.8 . . ?
C53 C52 H52 120.8 . . ?
C52 C53 C54 120.8(7) . . ?
C52 C53 C56 119.0(7) . . ?
C54 C53 C56 120.2(8) . . ?
C53 C54 C49 122.9(8) . . ?
C53 C54 H54 118.6 . . ?
C49 C54 H54 118.6 . . ?
F37 C55 F39 107.1(9) . . ?
F37 C55 F38 106.8(10) . . ?
F39 C55 F38 104.9(8) . . ?
F37 C55 C51 113.1(8) . . ?
F39 C55 C51 112.3(9) . . ?
F38 C55 C51 112.1(9) . . ?
F41A C56 F42A 104.9(12) . . ?
F41B C56 F40B 107.3(10) . . ?
F41A C56 F40A 108.4(12) . . ?
F42A C56 F40A 106.2(13) . . ?
F41B C56 F42B 105.9(10) . . ?
F40B C56 F42B 107.6(10) . . ?
F41A C56 C53 114.8(9) . . ?
F41B C56 C53 112.9(10) . . ?
F42A C56 C53 110.8(9) . . ?
F40B C56 C53 111.9(10) . . ?
F40A C56 C53 111.2(10) . . ?
F42B C56 C53 110.9(9) . . ?
C58 C57 C62 114.5(8) . . ?
C58 C57 B2 123.6(7) . . ?
C62 C57 B2 121.8(7) . . ?
C59 C58 C57 123.0(8) . . ?
C59 C58 H58 118.5 . . ?
C57 C58 H58 118.5 . . ?
C58 C59 C60 121.1(8) . . ?
C58 C59 C63 119.8(8) . . ?
C60 C59 C63 119.1(8) . . ?
C59 C60 C61 118.2(8) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 H60 120.9 . . ?
C60 C61 C62 120.7(8) . . ?
C60 C61 C64 120.9(8) . . ?
C62 C61 C64 118.4(8) . . ?
C61 C62 C57 122.5(8) . . ?
C61 C62 H62 118.8 . . ?
C57 C62 H62 118.8 . . ?
F45 C63 F43 109.2(10) . . ?
F45 C63 F44 104.8(9) . . ?
F43 C63 F44 104.0(9) . . ?
F45 C63 C59 113.5(8) . . ?
F43 C63 C59 112.2(8) . . ?
F44 C63 C59 112.4(8) . . ?
F48A C64 F47A 108.6(13) . . ?
F46B C64 F47B 108.7(19) . . ?
F46B C64 F48B 103(3) . . ?
F47B C64 F48B 99(2) . . ?
F48A C64 F46A 106.3(15) . . ?
F47A C64 F46A 104.5(13) . . ?
F46B C64 C61 118.5(16) . . ?
F48A C64 C61 114.6(13) . . ?
F47A C64 C61 112.7(10) . . ?
F47B C64 C61 112.3(16) . . ?
F48B C64 C61 114(3) . . ?
F46A C64 C61 109.5(11) . . ?
C70 C65 C66 115.7(8) . . ?
C70 C65 B3 121.5(7) . . ?
C66 C65 B3 122.7(7) . . ?
C67 C66 C65 122.4(8) . . ?
C67 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C66 C67 C68 121.5(8) . . ?
C66 C67 C71 120.2(8) . . ?
C68 C67 C71 118.3(8) . . ?
C67 C68 C69 116.5(8) . . ?
C67 C68 H68 121.8 . . ?
C69 C68 H68 121.8 . . ?
C70 C69 C68 121.1(7) . . ?
C70 C69 C72 119.7(8) . . ?
C68 C69 C72 119.2(8) . . ?
C69 C70 C65 122.7(8) . . ?
C69 C70 H70 118.6 . . ?
C65 C70 H70 118.6 . . ?
F49 C71 F50 107.2(9) . . ?
F49 C71 F51 104.7(9) . . ?
F50 C71 F51 107.4(8) . . ?
F49 C71 C67 112.3(7) . . ?
F50 C71 C67 112.7(7) . . ?
F51 C71 C67 112.1(8) . . ?
F54 C72 F52 107.2(8) . . ?
F54 C72 F53 106.4(8) . . ?
F52 C72 F53 105.5(7) . . ?
F54 C72 C69 112.3(7) . . ?
F52 C72 C69 113.7(8) . . ?
F53 C72 C69 111.2(7) . . ?
C74 C73 C78 115.1(6) . . ?
C74 C73 B3 121.9(7) . . ?
C78 C73 B3 122.8(7) . . ?
C75 C74 C73 122.5(7) . . ?
C75 C74 H74 118.8 . . ?
C73 C74 H74 118.8 . . ?
C74 C75 C76 120.9(7) . . ?
C74 C75 C79 119.4(8) . . ?
C76 C75 C79 119.7(7) . . ?
C77 C76 C75 117.6(7) . . ?
C77 C76 H76 121.2 . . ?
C75 C76 H76 121.2 . . ?
C76 C77 C78 121.8(8) . . ?
C76 C77 C80 121.2(7) . . ?
C78 C77 C80 117.0(7) . . ?
C77 C78 C73 122.1(7) . . ?
C77 C78 H78 119.0 . . ?
C73 C78 H78 119.0 . . ?
F55 C79 F57 108.0(8) . . ?
F55 C79 F56 105.8(7) . . ?
F57 C79 F56 104.9(7) . . ?
F55 C79 C75 113.9(7) . . ?
F57 C79 C75 112.7(7) . . ?
F56 C79 C75 111.0(8) . . ?
F60 C80 F58 105.5(8) . . ?
F60 C80 F59 106.5(7) . . ?
F58 C80 F59 106.1(8) . . ?
F60 C80 C77 113.1(8) . . ?
F58 C80 C77 112.1(7) . . ?
F59 C80 C77 112.9(8) . . ?
C86 C81 C82 116.2(7) . . ?
C86 C81 B3 122.0(7) . . ?
C82 C81 B3 121.2(7) . . ?
C83 C82 C81 121.7(8) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C82 C83 C84 121.6(7) . . ?
C82 C83 C87 120.1(8) . . ?
C84 C83 C87 118.3(8) . . ?
C85 C84 C83 117.1(8) . . ?
C85 C84 H84 121.4 . . ?
C83 C84 H84 121.4 . . ?
C84 C85 C86 120.9(8) . . ?
C84 C85 C88 119.7(8) . . ?
C86 C85 C88 119.3(8) . . ?
C81 C86 C85 122.4(8) . . ?
C81 C86 H86 118.8 . . ?
C85 C86 H86 118.8 . . ?
F61 C87 F63 106.6(7) . . ?
F61 C87 F62 105.8(8) . . ?
F63 C87 F62 103.4(7) . . ?
F61 C87 C83 114.7(7) . . ?
F63 C87 C83 112.1(8) . . ?
F62 C87 C83 113.3(7) . . ?
F64 C88 F66 106.2(9) . . ?
F64 C88 F65 105.4(9) . . ?
F66 C88 F65 105.9(8) . . ?
F64 C88 C85 113.6(8) . . ?
F66 C88 C85 112.6(8) . . ?
F65 C88 C85 112.5(8) . . ?
C90 C89 C94 114.9(7) . . ?
C90 C89 B3 122.7(7) . . ?
C94 C89 B3 122.4(7) . . ?
C89 C90 C91 122.8(8) . . ?
C89 C90 H90 118.6 . . ?
C91 C90 H90 118.6 . . ?
C92 C91 C90 119.4(8) . . ?
C92 C91 C95 121.2(8) . . ?
C90 C91 C95 119.3(8) . . ?
C93 C92 C91 119.8(8) . . ?
C93 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
C92 C93 C94 120.3(7) . . ?
C92 C93 C96 119.4(7) . . ?
C94 C93 C96 120.3(8) . . ?
C93 C94 C89 122.8(8) . . ?
C93 C94 H94 118.6 . . ?
C89 C94 H94 118.6 . . ?
F69 C95 F68 110.3(10) . . ?
F69 C95 F67 104.3(9) . . ?
F68 C95 F67 104.6(9) . . ?
F69 C95 C91 112.7(9) . . ?
F68 C95 C91 112.4(9) . . ?
F67 C95 C91 111.9(9) . . ?
F72 C96 F71 107.4(7) . . ?
F72 C96 F70 107.2(8) . . ?
F71 C96 F70 105.5(7) . . ?
F72 C96 C93 114.2(7) . . ?
F71 C96 C93 110.0(8) . . ?
F70 C96 C93 112.0(7) . . ?
C98 C97 Se1 115.7(7) . . ?
C98 C97 H97A 108.4 . . ?
Se1 C97 H97A 108.4 . . ?
C98 C97 H97B 108.4 . . ?
Se1 C97 H97B 108.4 . . ?
H97A C97 H97B 107.4 . . ?
O1 C98 C97 114.3(8) . . ?
O1 C98 H98A 108.7 . . ?
C97 C98 H98A 108.7 . . ?
O1 C98 H98B 108.7 . . ?
C97 C98 H98B 108.7 . . ?
H98A C98 H98B 107.6 . . ?
O1 C99 C100 108.6(8) . . ?
O1 C99 H99A 110.0 . . ?
C100 C99 H99A 110.0 . . ?
O1 C99 H99B 110.0 . . ?
C100 C99 H99B 110.0 . . ?
H99A C99 H99B 108.4 . . ?
O2 C100 C99 109.3(8) . . ?
O2 C100 H10A 109.8 . . ?
C99 C100 H10A 109.8 . . ?
O2 C100 H10B 109.8 . . ?
C99 C100 H10B 109.8 . . ?
H10A C100 H10B 108.3 . . ?
O2 C101 C102 108.3(8) . . ?
O2 C101 H10C 110.0 . . ?
C102 C101 H10C 110.0 . . ?
O2 C101 H10D 110.0 . . ?
C102 C101 H10D 110.0 . . ?
H10C C101 H10D 108.4 . . ?
C101 C102 Se2 117.2(6) . . ?
C101 C102 H10E 108.0 . . ?
Se2 C102 H10E 108.0 . . ?
C101 C102 H10F 108.0 . . ?
Se2 C102 H10F 108.0 . . ?
H10E C102 H10F 107.2 . . ?
C104 C103 Se2 115.0(6) . . ?
C104 C103 H10G 108.5 . . ?
Se2 C103 H10G 108.5 . . ?
C104 C103 H10H 108.5 . . ?
Se2 C103 H10H 108.5 . . ?
H10G C103 H10H 107.5 . . ?
O3 C104 C103 115.8(8) . . ?
O3 C104 H10I 108.3 . . ?
C103 C104 H10I 108.3 . . ?
O3 C104 H10J 108.3 . . ?
C103 C104 H10J 108.3 . . ?
H10I C104 H10J 107.4 . . ?
O3 C105 C106 109.6(7) . . ?
O3 C105 H10K 109.7 . . ?
C106 C105 H10K 109.7 . . ?
O3 C105 H10L 109.7 . . ?
C106 C105 H10L 109.7 . . ?
H10K C105 H10L 108.2 . . ?
O4 C106 C105 108.9(7) . . ?
O4 C106 H10M 109.9 . . ?
C105 C106 H10M 109.9 . . ?
O4 C106 H10N 109.9 . . ?
C105 C106 H10N 109.9 . . ?
H10M C106 H10N 108.3 . . ?
O4 C107 C108 112.5(8) . . ?
O4 C107 H10O 109.1 . . ?
C108 C107 H10O 109.1 . . ?
O4 C107 H10P 109.1 . . ?
C108 C107 H10P 109.1 . . ?
H10O C107 H10P 107.8 . . ?
C107 C108 Se1 117.7(7) . . ?
C107 C108 H10Q 107.9 . . ?
Se1 C108 H10Q 107.9 . . ?
C107 C108 H10R 107.9 . . ?
Se1 C108 H10R 107.9 . . ?
H10Q C108 H10R 107.2 . . ?
C110 C109 Se3 114.0(7) . . ?
C110 C109 H10S 108.8 . . ?
Se3 C109 H10S 108.8 . . ?
C110 C109 H10T 108.8 . . ?
Se3 C109 H10T 108.8 . . ?
H10S C109 H10T 107.7 . . ?
O5 C110 C109 115.2(8) . . ?
O5 C110 H11A 108.5 . . ?
C109 C110 H11A 108.5 . . ?
O5 C110 H11B 108.5 . . ?
C109 C110 H11B 108.5 . . ?
H11A C110 H11B 107.5 . . ?
O5 C111 C112 110.0(8) . . ?
O5 C111 Na2 42.8(4) . . ?
C112 C111 Na2 78.7(5) . . ?
O5 C111 H11C 109.7 . . ?
C112 C111 H11C 109.7 . . ?
Na2 C111 H11C 94.8 . . ?
O5 C111 H11D 109.7 . . ?
C112 C111 H11D 109.7 . . ?
Na2 C111 H11D 150.2 . . ?
H11C C111 H11D 108.2 . . ?
O6 C112 C111 107.5(8) . . ?
O6 C112 H11E 110.2 . . ?
C111 C112 H11E 110.2 . . ?
O6 C112 H11F 110.2 . . ?
C111 C112 H11F 110.2 . . ?
H11E C112 H11F 108.5 . . ?
O6 C113 C114 110.4(9) . . ?
O6 C113 H11G 109.6 . . ?
C114 C113 H11G 109.6 . . ?
O6 C113 H11H 109.6 . . ?
C114 C113 H11H 109.6 . . ?
H11G C113 H11H 108.1 . . ?
C113 C114 Se4 116.4(6) . . ?
C113 C114 H11I 108.2 . . ?
Se4 C114 H11I 108.2 . . ?
C113 C114 H11J 108.2 . . ?
Se4 C114 H11J 108.2 . . ?
H11I C114 H11J 107.3 . . ?
C116 C115 Se4 113.4(7) . . ?
C116 C115 H11K 108.9 . . ?
Se4 C115 H11K 108.9 . . ?
C116 C115 H11L 108.9 . . ?
Se4 C115 H11L 108.9 . . ?
H11K C115 H11L 107.7 . . ?
O7 C116 C115 109.2(8) . . ?
O7 C116 H11M 109.8 . . ?
C115 C116 H11M 109.8 . . ?
O7 C116 H11N 109.8 . . ?
C115 C116 H11N 109.8 . . ?
H11M C116 H11N 108.3 . . ?
O7 C117 C118 112.4(8) . . ?
O7 C117 Na2 46.2(4) . . ?
C118 C117 Na2 81.9(6) . . ?
O7 C117 H11O 109.1 . . ?
C118 C117 H11O 109.1 . . ?
Na2 C117 H11O 154.8 . . ?
O7 C117 H11P 109.1 . . ?
C118 C117 H11P 109.1 . . ?
Na2 C117 H11P 88.7 . . ?
H11O C117 H11P 107.9 . . ?
O8 C118 C117 108.9(8) . . ?
O8 C118 H11Q 109.9 . . ?
C117 C118 H11Q 109.9 . . ?
O8 C118 H11R 109.9 . . ?
C117 C118 H11R 109.9 . . ?
H11Q C118 H11R 108.3 . . ?
O8 C119 C120 111.2(8) . . ?
O8 C119 H11S 109.4 . . ?
C120 C119 H11S 109.4 . . ?
O8 C119 H11T 109.4 . . ?
C120 C119 H11T 109.4 . . ?
H11S C119 H11T 108.0 . . ?
C119 C120 Se3 115.7(6) . . ?
C119 C120 H12A 108.4 . . ?
Se3 C120 H12A 108.4 . . ?
C119 C120 H12B 108.4 . . ?
Se3 C120 H12B 108.4 . . ?
H12A C120 H12B 107.4 . . ?
C122 C121 Se5 115.0(8) . . ?
C122 C121 H12C 108.5 . . ?
Se5 C121 H12C 108.5 . . ?
C122 C121 H12D 108.5 . . ?
Se5 C121 H12D 108.5 . . ?
H12C C121 H12D 107.5 . . ?
O9 C122 C121 114.1(9) . . ?
O9 C122 H12E 108.7 . . ?
C121 C122 H12E 108.7 . . ?
O9 C122 H12F 108.7 . . ?
C121 C122 H12F 108.7 . . ?
H12E C122 H12F 107.6 . . ?
O9 C123 C124 107.4(10) . . ?
O9 C123 H12G 110.2 . . ?
C124 C123 H12G 110.2 . . ?
O9 C123 H12H 110.2 . . ?
C124 C123 H12H 110.2 . . ?
H12G C123 H12H 108.5 . . ?
O10 C124 C123 109.0(10) . . ?
O10 C124 H12I 109.9 . . ?
C123 C124 H12I 109.9 . . ?
O10 C124 H12J 109.9 . . ?
C123 C124 H12J 109.9 . . ?
H12I C124 H12J 108.3 . . ?
O10 C125 C126 110.1(11) . . ?
O10 C125 H12K 109.7 . . ?
C126 C125 H12K 109.7 . . ?
O10 C125 H12L 109.7 . . ?
C126 C125 H12L 109.7 . . ?
H12K C125 H12L 108.2 . . ?
C125 C126 Se6 116.2(9) . . ?
C125 C126 H12M 108.2 . . ?
Se6 C126 H12M 108.2 . . ?
C125 C126 H12N 108.2 . . ?
Se6 C126 H12N 108.2 . . ?
H12M C126 H12N 107.4 . . ?
C128 C127 Se6 116(2) . . ?
C128 C127 H12O 108.3 . . ?
Se6 C127 H12O 108.3 . . ?
C128 C127 H12P 108.3 . . ?
Se6 C127 H12P 108.3 . . ?
H12O C127 H12P 107.4 . . ?
O11A C128 C127 107(2) . . ?
O11A C128 H12Q 110.3 . . ?
C127 C128 H12Q 110.3 . . ?
O11A C128 H12R 110.3 . . ?
C127 C128 H12R 110.3 . . ?
H12Q C128 H12R 108.5 . . ?
C130 C129 O11A 124(4) . . ?
C130 C129 H12S 106.4 . . ?
O11A C129 H12S 106.4 . . ?
C130 C129 H12T 106.4 . . ?
O11A C129 H12T 106.4 . . ?
H12S C129 H12T 106.5 . . ?
C129 C130 O12 98(3) . . ?
C129 C130 H13A 112.1 . . ?
O12 C130 H13A 112.1 . . ?
C129 C130 H13B 112.1 . . ?
O12 C130 H13B 112.1 . . ?
H13A C130 H13B 109.7 . . ?
C134 C133 Se6 111.1(15) . . ?
C134 C133 H13C 109.4 . . ?
Se6 C133 H13C 109.4 . . ?
C134 C133 H13D 109.4 . . ?
Se6 C133 H13D 109.4 . . ?
H13C C133 H13D 108.0 . . ?
O11B C134 C133 107.3(18) . . ?
O11B C134 H13E 110.2 . . ?
C133 C134 H13E 110.2 . . ?
O11B C134 H13F 110.2 . . ?
C133 C134 H13F 110.2 . . ?
H13E C134 H13F 108.5 . . ?
O11B C135 C136 103(3) . . ?
O11B C135 H13G 111.3 . . ?
C136 C135 H13G 111.3 . . ?
O11B C135 H13H 111.3 . . ?
C136 C135 H13H 111.3 . . ?
H13G C135 H13H 109.2 . . ?
O12 C136 C135 118(2) . . ?
O12 C136 H13I 107.9 . . ?
C135 C136 H13I 107.9 . . ?
O12 C136 H13J 107.9 . . ?
C135 C136 H13J 107.9 . . ?
H13I C136 H13J 107.2 . . ?
O12 C131 C132 113.0(10) . . ?
O12 C131 H13K 109.0 . . ?
C132 C131 H13K 109.0 . . ?
O12 C131 H13L 109.0 . . ?
C132 C131 H13L 109.0 . . ?
H13K C131 H13L 107.8 . . ?
C131 C132 Se5 116.7(8) . . ?
C131 C132 H13M 108.1 . . ?
Se5 C132 H13M 108.1 . . ?
C131 C132 H13N 108.1 . . ?
Se5 C132 H13N 108.1 . . ?
H13M C132 H13N 107.3 . . ?
C17 B1 C1 109.7(7) . . ?
C17 B1 C25 112.5(7) . . ?
C1 B1 C25 107.0(6) . . ?
C17 B1 C9 108.3(7) . . ?
C1 B1 C9 111.6(7) . . ?
C25 B1 C9 107.7(7) . . ?
C33 B2 C49 108.9(7) . . ?
C33 B2 C41 107.3(6) . . ?
C49 B2 C41 112.4(6) . . ?
C33 B2 C57 110.3(7) . . ?
C49 B2 C57 110.1(6) . . ?
C41 B2 C57 107.9(7) . . ?
C73 B3 C65 111.0(7) . . ?
C73 B3 C81 106.7(6) . . ?
C65 B3 C81 111.3(6) . . ?
C73 B3 C89 110.6(6) . . ?
C65 B3 C89 108.7(6) . . ?
C81 B3 C89 108.6(7) . . ?
O3 Na1 O1 111.8(3) . . ?
O3 Na1 O4 72.3(2) . . ?
O1 Na1 O4 102.5(2) . . ?
O3 Na1 O2 100.3(3) . . ?
O1 Na1 O2 71.9(2) . . ?
O4 Na1 O2 168.7(3) . . ?
O3 Na1 Se1 145.5(2) . . ?
O1 Na1 Se1 74.90(18) . . ?
O4 Na1 Se1 73.16(17) . . ?
O2 Na1 Se1 113.59(19) . . ?
O3 Na1 Se2 74.54(17) . . ?
O1 Na1 Se2 143.6(2) . . ?
O4 Na1 Se2 113.26(18) . . ?
O2 Na1 Se2 71.74(16) . . ?
Se1 Na1 Se2 121.13(13) . . ?
O5 Na2 O7 104.2(3) . . ?
O5 Na2 O6 71.3(3) . . ?
O7 Na2 O6 91.3(3) . . ?
O5 Na2 O8 83.1(2) . . ?
O7 Na2 O8 72.1(2) . . ?
O6 Na2 O8 145.1(3) . . ?
O5 Na2 Se4 144.2(2) . . ?
O7 Na2 Se4 74.19(17) . . ?
O6 Na2 Se4 72.98(17) . . ?
O8 Na2 Se4 127.66(19) . . ?
O5 Na2 Se3 77.1(2) . . ?
O7 Na2 Se3 142.1(2) . . ?
O6 Na2 Se3 123.5(2) . . ?
O8 Na2 Se3 70.50(17) . . ?
Se4 Na2 Se3 126.46(13) . . ?
O5 Na2 C117 88.5(3) . . ?
O7 Na2 C117 25.8(2) . . ?
O6 Na2 C117 105.7(3) . . ?
O8 Na2 C117 48.9(2) . . ?
Se4 Na2 C117 99.0(2) . . ?
Se3 Na2 C117 119.1(2) . . ?
O5 Na2 C111 23.8(3) . . ?
O7 Na2 C111 107.8(3) . . ?
O6 Na2 C111 48.6(3) . . ?
O8 Na2 C111 106.6(3) . . ?
Se4 Na2 C111 121.3(2) . . ?
Se3 Na2 C111 88.5(2) . . ?
C117 Na2 C111 101.2(3) . . ?
O11A Na3 O9 101.5(5) . . ?
O9 Na3 O11B 118.4(5) . . ?
O11A Na3 O10 93.1(5) . . ?
O9 Na3 O10 70.0(3) . . ?
O11B Na3 O10 102.6(4) . . ?
O11A Na3 O12 71.8(5) . . ?
O9 Na3 O12 86.6(3) . . ?
O11B Na3 O12 70.7(4) . . ?
O10 Na3 O12 149.4(3) . . ?
O11A Na3 Se6 77.9(4) . . ?
O9 Na3 Se6 140.8(3) . . ?
O11B Na3 Se6 68.1(4) . . ?
O10 Na3 Se6 70.9(2) . . ?
O12 Na3 Se6 128.3(2) . . ?
O11A Na3 Se5 142.4(4) . . ?
O9 Na3 Se5 76.2(3) . . ?
O11B Na3 Se5 137.4(4) . . ?
O10 Na3 Se5 119.8(2) . . ?
O12 Na3 Se5 70.58(19) . . ?
Se6 Na3 Se5 127.55(16) . . ?
C99 O1 C98 113.2(7) . . ?
C99 O1 Na1 110.4(5) . . ?
C98 O1 Na1 118.3(6) . . ?
C101 O2 C100 111.4(7) . . ?
C101 O2 Na1 126.2(5) . . ?
C100 O2 Na1 110.2(5) . . ?
C105 O3 C104 114.0(7) . . ?
C105 O3 Na1 109.7(5) . . ?
C104 O3 Na1 117.6(5) . . ?
C107 O4 C106 114.2(7) . . ?
C107 O4 Na1 121.6(5) . . ?
C106 O4 Na1 110.5(5) . . ?
C111 O5 C110 113.8(8) . . ?
C111 O5 Na2 113.4(6) . . ?
C110 O5 Na2 118.3(6) . . ?
C113 O6 C112 112.2(8) . . ?
C113 O6 Na2 121.2(6) . . ?
C112 O6 Na2 109.1(5) . . ?
C116 O7 C117 113.1(8) . . ?
C116 O7 Na2 115.7(6) . . ?
C117 O7 Na2 107.9(6) . . ?
C119 O8 C118 111.1(7) . . ?
C119 O8 Na2 123.2(5) . . ?
C118 O8 Na2 110.7(5) . . ?
C123 O9 C122 114.6(9) . . ?
C123 O9 Na3 113.2(7) . . ?
C122 O9 Na3 116.5(8) . . ?
C124 O10 C125 113.1(10) . . ?
C124 O10 Na3 109.8(7) . . ?
C125 O10 Na3 124.6(6) . . ?
C128 O11A C129 110(2) . . ?
C128 O11A Na3 111.9(14) . . ?
C129 O11A Na3 103.3(16) . . ?
C135 O11B C134 110.8(18) . . ?
C135 O11B Na3 105.1(14) . . ?
C134 O11B Na3 111.3(11) . . ?
C131 O12 C136 117(2) . . ?
C131 O12 C130 109(3) . . ?
C131 O12 Na3 122.0(6) . . ?
C136 O12 Na3 107.0(17) . . ?
C130 O12 Na3 115(2) . . ?
C108 Se1 C97 101.6(5) . . ?
C108 Se1 Na1 93.8(3) . . ?
C97 Se1 Na1 94.1(3) . . ?
C102 Se2 C103 100.9(4) . . ?
C102 Se2 Na1 95.0(3) . . ?
C103 Se2 Na1 93.9(3) . . ?
C109 Se3 C120 97.5(4) . . ?
C109 Se3 Na2 90.4(4) . . ?
C120 Se3 Na2 97.2(3) . . ?
C114 Se4 C115 99.1(5) . . ?
C114 Se4 Na2 93.7(3) . . ?
C115 Se4 Na2 91.9(3) . . ?
C121 Se5 C132 97.5(6) . . ?
C121 Se5 Na3 90.8(5) . . ?
C132 Se5 Na3 96.0(4) . . ?
C126 Se6 C133 99.1(11) . . ?
C126 Se6 C127 103.0(12) . . ?
C126 Se6 Na3 96.1(4) . . ?
C133 Se6 Na3 97.3(5) . . ?
C127 Se6 Na3 87.1(8) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.3(12) . . . . ?
B1 C1 C2 C3 177.2(8) . . . . ?
C1 C2 C3 C4 -2.0(13) . . . . ?
C1 C2 C3 C7 178.0(8) . . . . ?
C2 C3 C4 C5 1.3(12) . . . . ?
C7 C3 C4 C5 -178.8(8) . . . . ?
C3 C4 C5 C6 0.0(12) . . . . ?
C3 C4 C5 C8 177.8(8) . . . . ?
C2 C1 C6 C5 0.0(12) . . . . ?
B1 C1 C6 C5 -175.9(8) . . . . ?
C4 C5 C6 C1 -0.7(13) . . . . ?
C8 C5 C6 C1 -178.5(8) . . . . ?
C4 C3 C7 F1 124.1(9) . . . . ?
C2 C3 C7 F1 -55.9(10) . . . . ?
C4 C3 C7 F2 -116.0(9) . . . . ?
C2 C3 C7 F2 64.0(10) . . . . ?
C4 C3 C7 F3 4.4(12) . . . . ?
C2 C3 C7 F3 -175.7(8) . . . . ?
C4 C5 C8 F4 162.9(8) . . . . ?
C6 C5 C8 F4 -19.3(12) . . . . ?
C4 C5 C8 F5 -76.4(10) . . . . ?
C6 C5 C8 F5 101.5(9) . . . . ?
C4 C5 C8 F6 42.6(11) . . . . ?
C6 C5 C8 F6 -139.5(8) . . . . ?
C14 C9 C10 C11 1.2(12) . . . . ?
B1 C9 C10 C11 -174.5(8) . . . . ?
C9 C10 C11 C12 -1.7(15) . . . . ?
C9 C10 C11 C15 179.2(9) . . . . ?
C10 C11 C12 C13 0.6(15) . . . . ?
C15 C11 C12 C13 179.7(9) . . . . ?
C11 C12 C13 C14 0.8(15) . . . . ?
C11 C12 C13 C16 179.0(10) . . . . ?
C12 C13 C14 C9 -1.2(15) . . . . ?
C16 C13 C14 C9 -179.4(9) . . . . ?
C10 C9 C14 C13 0.1(13) . . . . ?
B1 C9 C14 C13 175.9(8) . . . . ?
C10 C11 C15 F7B -3(2) . . . . ?
C12 C11 C15 F7B 178(2) . . . . ?
C10 C11 C15 F9A 81(3) . . . . ?
C12 C11 C15 F9A -98(3) . . . . ?
C10 C11 C15 F8A -156(2) . . . . ?
C12 C11 C15 F8A 25(2) . . . . ?
C10 C11 C15 F8B -130.7(15) . . . . ?
C12 C11 C15 F8B 50.2(17) . . . . ?
C10 C11 C15 F9B 116.7(16) . . . . ?
C12 C11 C15 F9B -62.5(18) . . . . ?
C10 C11 C15 F7A -38.4(19) . . . . ?
C12 C11 C15 F7A 142.4(17) . . . . ?
C12 C13 C16 F12 -108.0(11) . . . . ?
C14 C13 C16 F12 70.3(13) . . . . ?
C12 C13 C16 F10 16.0(16) . . . . ?
C14 C13 C16 F10 -165.8(10) . . . . ?
C12 C13 C16 F11 134.3(10) . . . . ?
C14 C13 C16 F11 -47.5(14) . . . . ?
C22 C17 C18 C19 0.1(13) . . . . ?
B1 C17 C18 C19 -178.8(8) . . . . ?
C17 C18 C19 C20 2.3(14) . . . . ?
C17 C18 C19 C23 179.9(9) . . . . ?
C18 C19 C20 C21 -2.4(15) . . . . ?
C23 C19 C20 C21 -179.9(10) . . . . ?
C19 C20 C21 C22 0.2(15) . . . . ?
C19 C20 C21 C24 -177.3(9) . . . . ?
C20 C21 C22 C17 2.2(14) . . . . ?
C24 C21 C22 C17 179.7(8) . . . . ?
C18 C17 C22 C21 -2.2(13) . . . . ?
B1 C17 C22 C21 176.6(8) . . . . ?
C20 C19 C23 F13 -138.7(12) . . . . ?
C18 C19 C23 F13 43.8(15) . . . . ?
C20 C19 C23 F14 97.7(14) . . . . ?
C18 C19 C23 F14 -79.9(13) . . . . ?
C20 C19 C23 F15 -18.1(15) . . . . ?
C18 C19 C23 F15 164.3(9) . . . . ?
C22 C21 C24 F18 -85.7(12) . . . . ?
C20 C21 C24 F18 92.0(12) . . . . ?
C22 C21 C24 F17 34.7(13) . . . . ?
C20 C21 C24 F17 -147.7(10) . . . . ?
C22 C21 C24 F16 151.9(10) . . . . ?
C20 C21 C24 F16 -30.5(14) . . . . ?
C30 C25 C26 C27 0.0(11) . . . . ?
B1 C25 C26 C27 173.2(7) . . . . ?
C25 C26 C27 C28 0.1(12) . . . . ?
C25 C26 C27 C31 179.9(8) . . . . ?
C26 C27 C28 C29 0.5(12) . . . . ?
C31 C27 C28 C29 -179.3(8) . . . . ?
C27 C28 C29 C30 -1.2(12) . . . . ?
C27 C28 C29 C32 -179.2(8) . . . . ?
C28 C29 C30 C25 1.4(12) . . . . ?
C32 C29 C30 C25 179.3(8) . . . . ?
C26 C25 C30 C29 -0.8(11) . . . . ?
B1 C25 C30 C29 -173.8(7) . . . . ?
C28 C27 C31 F19 104.3(10) . . . . ?
C26 C27 C31 F19 -75.5(11) . . . . ?
C28 C27 C31 F20 -17.6(12) . . . . ?
C26 C27 C31 F20 162.6(8) . . . . ?
C28 C27 C31 F21 -135.9(8) . . . . ?
C26 C27 C31 F21 44.3(11) . . . . ?
C30 C29 C32 F22A -168.2(15) . . . . ?
C28 C29 C32 F22A 9.8(19) . . . . ?
C30 C29 C32 F22B 6(2) . . . . ?
C28 C29 C32 F22B -175.9(19) . . . . ?
C30 C29 C32 F23A 59.2(15) . . . . ?
C28 C29 C32 F23A -122.8(13) . . . . ?
C30 C29 C32 F23B -114.8(15) . . . . ?
C28 C29 C32 F23B 63.1(16) . . . . ?
C30 C29 C32 F24B 132.2(15) . . . . ?
C28 C29 C32 F24B -49.8(17) . . . . ?
C30 C29 C32 F24A -50.2(14) . . . . ?
C28 C29 C32 F24A 127.8(12) . . . . ?
C38 C33 C34 C35 -1.1(10) . . . . ?
B2 C33 C34 C35 172.2(7) . . . . ?
C33 C34 C35 C36 1.3(11) . . . . ?
C33 C34 C35 C39 -178.8(7) . . . . ?
C34 C35 C36 C37 -0.3(11) . . . . ?
C39 C35 C36 C37 179.8(7) . . . . ?
C35 C36 C37 C38 -0.8(12) . . . . ?
C35 C36 C37 C40 -177.8(8) . . . . ?
C36 C37 C38 C33 1.0(12) . . . . ?
C40 C37 C38 C33 178.0(7) . . . . ?
C34 C33 C38 C37 0.0(11) . . . . ?
B2 C33 C38 C37 -173.1(7) . . . . ?
C36 C35 C39 F27 -134.0(8) . . . . ?
C34 C35 C39 F27 46.0(10) . . . . ?
C36 C35 C39 F25 105.4(9) . . . . ?
C34 C35 C39 F25 -74.6(9) . . . . ?
C36 C35 C39 F26 -13.7(11) . . . . ?
C34 C35 C39 F26 166.4(7) . . . . ?
C38 C37 C40 F30 175.8(8) . . . . ?
C36 C37 C40 F30 -7.1(13) . . . . ?
C38 C37 C40 F28 -59.8(11) . . . . ?
C36 C37 C40 F28 117.3(10) . . . . ?
C38 C37 C40 F29 56.1(11) . . . . ?
C36 C37 C40 F29 -126.9(9) . . . . ?
C46 C41 C42 C43 0.5(12) . . . . ?
B2 C41 C42 C43 177.9(8) . . . . ?
C41 C42 C43 C44 -1.1(13) . . . . ?
C41 C42 C43 C47 178.5(8) . . . . ?
C42 C43 C44 C45 0.6(13) . . . . ?
C47 C43 C44 C45 -179.0(8) . . . . ?
C43 C44 C45 C46 0.5(13) . . . . ?
C43 C44 C45 C48 178.2(8) . . . . ?
C44 C45 C46 C41 -1.1(13) . . . . ?
C48 C45 C46 C41 -178.8(8) . . . . ?
C42 C41 C46 C45 0.6(12) . . . . ?
B2 C41 C46 C45 -176.9(8) . . . . ?
C44 C43 C47 F32 118.7(10) . . . . ?
C42 C43 C47 F32 -60.9(11) . . . . ?
C44 C43 C47 F31 -119.3(10) . . . . ?
C42 C43 C47 F31 61.1(12) . . . . ?
C44 C43 C47 F33 -2.5(12) . . . . ?
C42 C43 C47 F33 177.9(8) . . . . ?
C46 C45 C48 F36 -156.1(8) . . . . ?
C44 C45 C48 F36 26.2(13) . . . . ?
C46 C45 C48 F34 -34.2(13) . . . . ?
C44 C45 C48 F34 148.1(9) . . . . ?
C46 C45 C48 F35 84.1(11) . . . . ?
C44 C45 C48 F35 -93.7(10) . . . . ?
C54 C49 C50 C51 -1.4(12) . . . . ?
B2 C49 C50 C51 173.8(8) . . . . ?
C49 C50 C51 C52 0.7(13) . . . . ?
C49 C50 C51 C55 -177.6(9) . . . . ?
C50 C51 C52 C53 0.2(14) . . . . ?
C55 C51 C52 C53 178.5(9) . . . . ?
C51 C52 C53 C54 -0.3(14) . . . . ?
C51 C52 C53 C56 -179.0(8) . . . . ?
C52 C53 C54 C49 -0.4(13) . . . . ?
C56 C53 C54 C49 178.3(8) . . . . ?
C50 C49 C54 C53 1.2(12) . . . . ?
B2 C49 C54 C53 -174.0(8) . . . . ?
C52 C51 C55 F37 19.4(15) . . . . ?
C50 C51 C55 F37 -162.3(9) . . . . ?
C52 C51 C55 F39 140.7(9) . . . . ?
C50 C51 C55 F39 -41.0(13) . . . . ?
C52 C51 C55 F38 -101.4(10) . . . . ?
C50 C51 C55 F38 76.9(11) . . . . ?
C52 C53 C56 F41A -16.0(17) . . . . ?
C54 C53 C56 F41A 165.3(14) . . . . ?
C52 C53 C56 F41B -177.7(15) . . . . ?
C54 C53 C56 F41B 3.6(18) . . . . ?
C52 C53 C56 F42A 102.7(16) . . . . ?
C54 C53 C56 F42A -76.0(17) . . . . ?
C52 C53 C56 F40B 61.1(18) . . . . ?
C54 C53 C56 F40B -117.6(17) . . . . ?
C52 C53 C56 F40A -139.5(16) . . . . ?
C54 C53 C56 F40A 41.8(17) . . . . ?
C52 C53 C56 F42B -59.0(17) . . . . ?
C54 C53 C56 F42B 122.3(16) . . . . ?
C62 C57 C58 C59 -0.6(12) . . . . ?
B2 C57 C58 C59 177.0(8) . . . . ?
C57 C58 C59 C60 0.2(13) . . . . ?
C57 C58 C59 C63 178.1(8) . . . . ?
C58 C59 C60 C61 -0.2(13) . . . . ?
C63 C59 C60 C61 -178.1(8) . . . . ?
C59 C60 C61 C62 0.5(13) . . . . ?
C59 C60 C61 C64 179.4(8) . . . . ?
C60 C61 C62 C57 -0.9(13) . . . . ?
C64 C61 C62 C57 -179.8(8) . . . . ?
C58 C57 C62 C61 0.9(12) . . . . ?
B2 C57 C62 C61 -176.7(7) . . . . ?
C58 C59 C63 F45 146.6(10) . . . . ?
C60 C59 C63 F45 -35.5(13) . . . . ?
C58 C59 C63 F43 -88.9(11) . . . . ?
C60 C59 C63 F43 89.0(11) . . . . ?
C58 C59 C63 F44 27.9(12) . . . . ?
C60 C59 C63 F44 -154.1(9) . . . . ?
C60 C61 C64 F46B -142(3) . . . . ?
C62 C61 C64 F46B 37(3) . . . . ?
C60 C61 C64 F48A 7.6(19) . . . . ?
C62 C61 C64 F48A -173.6(15) . . . . ?
C60 C61 C64 F47A 132.5(19) . . . . ?
C62 C61 C64 F47A -49(2) . . . . ?
C60 C61 C64 F47B 90(3) . . . . ?
C62 C61 C64 F47B -91(3) . . . . ?
C60 C61 C64 F48B -21(3) . . . . ?
C62 C61 C64 F48B 158(3) . . . . ?
C60 C61 C64 F46A -111.7(17) . . . . ?
C62 C61 C64 F46A 67.1(18) . . . . ?
C70 C65 C66 C67 -2.6(11) . . . . ?
B3 C65 C66 C67 174.3(7) . . . . ?
C65 C66 C67 C68 2.1(12) . . . . ?
C65 C66 C67 C71 -179.7(8) . . . . ?
C66 C67 C68 C69 -0.3(12) . . . . ?
C71 C67 C68 C69 -178.5(7) . . . . ?
C67 C68 C69 C70 -0.9(11) . . . . ?
C67 C68 C69 C72 -179.4(7) . . . . ?
C68 C69 C70 C65 0.3(12) . . . . ?
C72 C69 C70 C65 178.8(7) . . . . ?
C66 C65 C70 C69 1.4(11) . . . . ?
B3 C65 C70 C69 -175.6(7) . . . . ?
C66 C67 C71 F49 38.7(12) . . . . ?
C68 C67 C71 F49 -143.0(9) . . . . ?
C66 C67 C71 F50 -82.4(11) . . . . ?
C68 C67 C71 F50 95.9(10) . . . . ?
C66 C67 C71 F51 156.3(9) . . . . ?
C68 C67 C71 F51 -25.4(12) . . . . ?
C70 C69 C72 F54 34.3(11) . . . . ?
C68 C69 C72 F54 -147.2(8) . . . . ?
C70 C69 C72 F52 156.3(7) . . . . ?
C68 C69 C72 F52 -25.2(11) . . . . ?
C70 C69 C72 F53 -84.8(10) . . . . ?
C68 C69 C72 F53 93.7(10) . . . . ?
C78 C73 C74 C75 0.1(12) . . . . ?
B3 C73 C74 C75 -176.4(8) . . . . ?
C73 C74 C75 C76 -1.3(13) . . . . ?
C73 C74 C75 C79 -179.8(8) . . . . ?
C74 C75 C76 C77 0.9(12) . . . . ?
C79 C75 C76 C77 179.4(8) . . . . ?
C75 C76 C77 C78 0.7(13) . . . . ?
C75 C76 C77 C80 -179.1(8) . . . . ?
C76 C77 C78 C73 -1.9(13) . . . . ?
C80 C77 C78 C73 177.9(8) . . . . ?
C74 C73 C78 C77 1.5(12) . . . . ?
B3 C73 C78 C77 177.9(8) . . . . ?
C74 C75 C79 F55 -15.2(12) . . . . ?
C76 C75 C79 F55 166.3(8) . . . . ?
C74 C75 C79 F57 -138.6(8) . . . . ?
C76 C75 C79 F57 42.9(12) . . . . ?
C74 C75 C79 F56 104.1(9) . . . . ?
C76 C75 C79 F56 -74.4(10) . . . . ?
C76 C77 C80 F60 -118.9(9) . . . . ?
C78 C77 C80 F60 61.3(11) . . . . ?
C76 C77 C80 F58 121.9(9) . . . . ?
C78 C77 C80 F58 -57.9(11) . . . . ?
C76 C77 C80 F59 2.1(12) . . . . ?
C78 C77 C80 F59 -177.7(8) . . . . ?
C86 C81 C82 C83 0.7(10) . . . . ?
B3 C81 C82 C83 -170.4(7) . . . . ?
C81 C82 C83 C84 0.0(11) . . . . ?
C81 C82 C83 C87 177.9(7) . . . . ?
C82 C83 C84 C85 -0.7(11) . . . . ?
C87 C83 C84 C85 -178.7(7) . . . . ?
C83 C84 C85 C86 0.9(12) . . . . ?
C83 C84 C85 C88 179.9(7) . . . . ?
C82 C81 C86 C85 -0.5(11) . . . . ?
B3 C81 C86 C85 170.5(7) . . . . ?
C84 C85 C86 C81 -0.2(12) . . . . ?
C88 C85 C86 C81 -179.2(7) . . . . ?
C82 C83 C87 F61 -0.6(11) . . . . ?
C84 C83 C87 F61 177.5(7) . . . . ?
C82 C83 C87 F63 -122.3(8) . . . . ?
C84 C83 C87 F63 55.7(10) . . . . ?
C82 C83 C87 F62 121.1(9) . . . . ?
C84 C83 C87 F62 -60.9(10) . . . . ?
C84 C85 C88 F64 -6.8(12) . . . . ?
C86 C85 C88 F64 172.2(8) . . . . ?
C84 C85 C88 F66 114.0(9) . . . . ?
C86 C85 C88 F66 -67.0(11) . . . . ?
C84 C85 C88 F65 -126.5(9) . . . . ?
C86 C85 C88 F65 52.6(11) . . . . ?
C94 C89 C90 C91 0.5(13) . . . . ?
B3 C89 C90 C91 177.7(8) . . . . ?
C89 C90 C91 C92 -0.9(14) . . . . ?
C89 C90 C91 C95 -177.9(9) . . . . ?
C90 C91 C92 C93 0.6(14) . . . . ?
C95 C91 C92 C93 177.5(9) . . . . ?
C91 C92 C93 C94 0.2(13) . . . . ?
C91 C92 C93 C96 179.7(8) . . . . ?
C92 C93 C94 C89 -0.6(13) . . . . ?
C96 C93 C94 C89 179.8(8) . . . . ?
C90 C89 C94 C93 0.2(12) . . . . ?
B3 C89 C94 C93 -176.9(8) . . . . ?
C92 C91 C95 F69 -108.2(11) . . . . ?
C90 C91 C95 F69 68.7(13) . . . . ?
C92 C91 C95 F68 17.2(15) . . . . ?
C90 C91 C95 F68 -165.9(10) . . . . ?
C92 C91 C95 F67 134.5(10) . . . . ?
C90 C91 C95 F67 -48.6(14) . . . . ?
C92 C93 C96 F72 174.3(8) . . . . ?
C94 C93 C96 F72 -6.1(12) . . . . ?
C92 C93 C96 F71 53.5(11) . . . . ?
C94 C93 C96 F71 -127.0(8) . . . . ?
C92 C93 C96 F70 -63.6(11) . . . . ?
C94 C93 C96 F70 116.0(9) . . . . ?
Se1 C97 C98 O1 -50.8(11) . . . . ?
O1 C99 C100 O2 -62.1(10) . . . . ?
O2 C101 C102 Se2 50.2(10) . . . . ?
Se2 C103 C104 O3 -47.3(10) . . . . ?
O3 C105 C106 O4 -60.8(10) . . . . ?
O4 C107 C108 Se1 47.3(11) . . . . ?
Se3 C109 C110 O5 -59.8(11) . . . . ?
O5 C111 C112 O6 -61.0(11) . . . . ?
Na2 C111 C112 O6 -31.4(6) . . . . ?
O6 C113 C114 Se4 55.8(11) . . . . ?
Se4 C115 C116 O7 63.7(10) . . . . ?
O7 C117 C118 O8 60.3(10) . . . . ?
Na2 C117 C118 O8 24.8(6) . . . . ?
O8 C119 C120 Se3 -47.8(10) . . . . ?
Se5 C121 C122 O9 -60.8(13) . . . . ?
O9 C123 C124 O10 -62.6(13) . . . . ?
O10 C125 C126 Se6 53.3(14) . . . . ?
Se6 C127 C128 O11A 70(3) . . . . ?
O11A C129 C130 O12 64(6) . . . . ?
Se6 C133 C134 O11B -53(2) . . . . ?
O11B C135 C136 O12 61(6) . . . . ?
O12 C131 C132 Se5 -48.4(14) . . . . ?
C22 C17 B1 C1 25.1(11) . . . . ?
C18 C17 B1 C1 -156.2(8) . . . . ?
C22 C17 B1 C25 144.1(8) . . . . ?
C18 C17 B1 C25 -37.2(11) . . . . ?
C22 C17 B1 C9 -97.0(9) . . . . ?
C18 C17 B1 C9 81.8(9) . . . . ?
C6 C1 B1 C17 90.0(9) . . . . ?
C2 C1 B1 C17 -85.7(9) . . . . ?
C6 C1 B1 C25 -32.3(11) . . . . ?
C2 C1 B1 C25 152.0(8) . . . . ?
C6 C1 B1 C9 -150.0(8) . . . . ?
C2 C1 B1 C9 34.3(11) . . . . ?
C30 C25 B1 C17 -28.1(10) . . . . ?
C26 C25 B1 C17 159.3(7) . . . . ?
C30 C25 B1 C1 92.4(9) . . . . ?
C26 C25 B1 C1 -80.2(9) . . . . ?
C30 C25 B1 C9 -147.4(7) . . . . ?
C26 C25 B1 C9 40.0(9) . . . . ?
C14 C9 B1 C17 154.6(7) . . . . ?
C10 C9 B1 C17 -29.9(10) . . . . ?
C14 C9 B1 C1 33.7(11) . . . . ?
C10 C9 B1 C1 -150.7(8) . . . . ?
C14 C9 B1 C25 -83.5(9) . . . . ?
C10 C9 B1 C25 92.0(9) . . . . ?
C34 C33 B2 C49 40.3(9) . . . . ?
C38 C33 B2 C49 -147.0(7) . . . . ?
C34 C33 B2 C41 -81.6(9) . . . . ?
C38 C33 B2 C41 91.1(9) . . . . ?
C34 C33 B2 C57 161.2(7) . . . . ?
C38 C33 B2 C57 -26.1(10) . . . . ?
C50 C49 B2 C33 -90.0(9) . . . . ?
C54 C49 B2 C33 84.8(9) . . . . ?
C50 C49 B2 C41 28.7(11) . . . . ?
C54 C49 B2 C41 -156.5(7) . . . . ?
C50 C49 B2 C57 149.0(8) . . . . ?
C54 C49 B2 C57 -36.2(10) . . . . ?
C42 C41 B2 C33 157.4(8) . . . . ?
C46 C41 B2 C33 -25.3(10) . . . . ?
C42 C41 B2 C49 37.7(11) . . . . ?
C46 C41 B2 C49 -145.0(8) . . . . ?
C42 C41 B2 C57 -83.8(9) . . . . ?
C46 C41 B2 C57 93.5(8) . . . . ?
C58 C57 B2 C33 139.6(7) . . . . ?
C62 C57 B2 C33 -43.0(10) . . . . ?
C58 C57 B2 C49 -100.3(9) . . . . ?
C62 C57 B2 C49 77.1(9) . . . . ?
C58 C57 B2 C41 22.7(10) . . . . ?
C62 C57 B2 C41 -159.9(7) . . . . ?
C74 C73 B3 C65 91.3(9) . . . . ?
C78 C73 B3 C65 -84.9(9) . . . . ?
C74 C73 B3 C81 -30.1(10) . . . . ?
C78 C73 B3 C81 153.7(7) . . . . ?
C74 C73 B3 C89 -148.0(8) . . . . ?
C78 C73 B3 C89 35.8(11) . . . . ?
C70 C65 B3 C73 -159.4(7) . . . . ?
C66 C65 B3 C73 23.9(10) . . . . ?
C70 C65 B3 C81 -40.7(9) . . . . ?
C66 C65 B3 C81 142.5(7) . . . . ?
C70 C65 B3 C89 78.8(9) . . . . ?
C66 C65 B3 C89 -97.9(8) . . . . ?
C86 C81 B3 C73 -79.5(9) . . . . ?
C82 C81 B3 C73 91.1(8) . . . . ?
C86 C81 B3 C65 159.3(7) . . . . ?
C82 C81 B3 C65 -30.1(9) . . . . ?
C86 C81 B3 C89 39.7(9) . . . . ?
C82 C81 B3 C89 -149.7(7) . . . . ?
C90 C89 B3 C73 37.0(11) . . . . ?
C94 C89 B3 C73 -146.0(7) . . . . ?
C90 C89 B3 C65 159.1(8) . . . . ?
C94 C89 B3 C65 -24.0(10) . . . . ?
C90 C89 B3 C81 -79.7(9) . . . . ?
C94 C89 B3 C81 97.2(9) . . . . ?
C100 C99 O1 C98 -176.7(8) . . . . ?
C100 C99 O1 Na1 48.1(8) . . . . ?
C97 C98 O1 C99 -75.1(10) . . . . ?
C97 C98 O1 Na1 56.3(10) . . . . ?
C102 C101 O2 C100 169.0(7) . . . . ?
C102 C101 O2 Na1 -52.6(10) . . . . ?
C99 C100 O2 C101 -171.9(8) . . . . ?
C99 C100 O2 Na1 42.9(9) . . . . ?
C106 C105 O3 C104 -174.3(8) . . . . ?
C106 C105 O3 Na1 51.4(9) . . . . ?
C103 C104 O3 C105 -71.0(10) . . . . ?
C103 C104 O3 Na1 59.5(10) . . . . ?
C108 C107 O4 C106 167.8(8) . . . . ?
C108 C107 O4 Na1 -55.5(10) . . . . ?
C105 C106 O4 C107 178.7(8) . . . . ?
C105 C106 O4 Na1 37.3(8) . . . . ?
C112 C111 O5 C110 -175.3(9) . . . . ?
Na2 C111 O5 C110 139.1(10) . . . . ?
C112 C111 O5 Na2 45.5(10) . . . . ?
C109 C110 O5 C111 -85.3(11) . . . . ?
C109 C110 O5 Na2 51.7(11) . . . . ?
C114 C113 O6 C112 172.4(8) . . . . ?
C114 C113 O6 Na2 -56.4(11) . . . . ?
C111 C112 O6 C113 -178.6(9) . . . . ?
C111 C112 O6 Na2 44.3(9) . . . . ?
C115 C116 O7 C117 167.2(8) . . . . ?
C115 C116 O7 Na2 -67.5(9) . . . . ?
C118 C117 O7 C116 76.7(11) . . . . ?
Na2 C117 O7 C116 129.4(9) . . . . ?
C118 C117 O7 Na2 -52.7(9) . . . . ?
C120 C119 O8 C118 -168.1(7) . . . . ?
C120 C119 O8 Na2 57.0(9) . . . . ?
C117 C118 O8 C119 -174.6(7) . . . . ?
C117 C118 O8 Na2 -34.0(8) . . . . ?
C124 C123 O9 C122 -174.9(10) . . . . ?
C124 C123 O9 Na3 48.2(11) . . . . ?
C121 C122 O9 C123 -78.4(13) . . . . ?
C121 C122 O9 Na3 57.0(12) . . . . ?
C123 C124 O10 C125 -171.2(10) . . . . ?
C123 C124 O10 Na3 44.8(11) . . . . ?
C126 C125 O10 C124 171.6(10) . . . . ?
C126 C125 O10 Na3 -50.6(14) . . . . ?
C127 C128 O11A C129 178(3) . . . . ?
C127 C128 O11A Na3 -68(2) . . . . ?
C130 C129 O11A C128 66(4) . . . . ?
C130 C129 O11A Na3 -53(4) . . . . ?
C136 C135 O11B C134 177(2) . . . . ?
C136 C135 O11B Na3 -63(2) . . . . ?
C133 C134 O11B C135 -163(2) . . . . ?
C133 C134 O11B Na3 80.1(18) . . . . ?
C132 C131 O12 C136 -169(3) . . . . ?
C132 C131 O12 C130 -166(4) . . . . ?
C132 C131 O12 Na3 56.1(12) . . . . ?
C135 C136 O12 C131 -166(4) . . . . ?
C135 C136 O12 C130 178(100) . . . . ?
C135 C136 O12 Na3 -24(6) . . . . ?
C129 C130 O12 C131 -179(3) . . . . ?
C129 C130 O12 C136 -14(46) . . . . ?
C129 C130 O12 Na3 -38(6) . . . . ?

_refine_diff_density_max         2.560
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.128

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1410991'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   16.622(3)
_cell_length_b                   13.876(2)
_cell_length_c                   44.516(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.567(2)
_cell_angle_gamma                90
_cell_volume                     10153(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17172
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             5120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.668
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'

_exptl_special_details           
;
Rigaku CrystalClear-SM Expert 2.1 b29
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_diffrn_source_current           55.0
_diffrn_source                   'Rotating Anode'

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_detector_area_resol_mean 28.5714

_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_reflns_number            58673
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.911
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             17383
_reflns_number_gt                11474
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'

_refine_special_details          
;
 Owing to rotational disorder of some CF₃ groups within the [BArF]⁻ anion,
 certain C-F bond lengths needed to be restrained using the DFIX command in 
 order to retain sensible bond lengths. Additionally, owing to positional 
 disorder within the macrocyclic ligand, certain C-C, C-Se and C-O bond lengths 
 also had to be restrained using DFIX.

 Isotropic thermal parameter restraints were applied to some fluorine, carbon 
 and selenium atoms.

 The largest Q-peaks and holes are all located close to a heavy atom (Se).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+38.6058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17383
_refine_ls_number_parameters     1678
_refine_ls_number_restraints     2329
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1931
_refine_ls_wR_factor_gt          0.1628
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_refine_diff_density_max         3.279
_refine_diff_density_min         -2.225
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
