#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/34/2213499.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213499
loop_
_publ_author_name
'Bramham, George'
'Batsanov, Andrei S.'
'Marder, Todd B.'
'Norman, Nicholas C.'
_publ_section_title
;Solid solution of
 cis-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-bis[4-(trifluoromethyl)phenyl]ethene--cis-2-(1,3,2-benzodioxaborolan-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-bis[4-(trifluoromethyl)phenyl]ethene--hexane
 solvate (1/1/1)
;
_journal_coeditor_code           PK2008
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2367
_journal_page_last               o2369
_journal_paper_doi               10.1107/S1600536807014110
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'C28 H24 B2 F6 O4 , C28 H32 B2 F6 O4 , C6 H14'
_chemical_formula_moiety
'C28 H24 B2 F6 O4 , C28 H32 B2 F6 O4 , C6 H14'
_chemical_formula_sum            'C62 H70 B4 F12 O8'
_chemical_formula_weight         1214.42
_chemical_name_systematic
;cis-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-bis[4-
(trifluoromethyl)phenyl]ethene--
cis-2-(1,3,2-benzodioxaborolan-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-
2-yl)-1,2-bis[4-(trifluoromethyl)phenyl]ethene--hexane
 (1/1/1)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.598(2)
_cell_length_b                   6.4631(5)
_cell_length_c                   28.535(3)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      12
_cell_volume                     2966.9(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            31871
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1336P)²+0.6651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2575
_reflns_number_gt                3598
_reflns_number_total             6813
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2008.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2213499
_cod_database_fobs_code          2213499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.27231(12) 0.1693(3) 0.65866(7) 0.0514(5) Uani d . 1 . .
O O2A 0.3514(2) 0.4620(5) 0.68626(14) 0.0386(8) Uiso d P 0.50 A 1
O O3A 0.3947(4) -0.0613(10) 0.5458(2) 0.0488(16) Uiso d P 0.33 B 1
O O4A 0.3630(4) 0.2653(9) 0.57364(19) 0.0364(13) Uiso d P 0.33 B 1
O O2B 0.3541(2) 0.4467(5) 0.66019(14) 0.0400(8) Uiso d P 0.50 A 2
O O3B 0.4251(2) -0.0121(5) 0.54352(11) 0.0477(8) Uiso d P 0.67 B 2
O O4B 0.3421(2) 0.1917(6) 0.57598(12) 0.0547(9) Uiso d P 0.67 B 2
C C1A 0.2138(3) 0.3421(8) 0.6730(2) 0.0402(12) Uiso d P 0.50 A 1
C C2A 0.2664(3) 0.5452(8) 0.6760(2) 0.0392(11) Uiso d P 0.50 A 1
C C3A 0.2013(4) 0.2699(10) 0.7210(2) 0.0554(14) Uiso d P 0.50 . 1
H H31A 0.1656 0.3680 0.7326 0.083 Uiso d PR 0.50 . 1
H H32A 0.1748 0.1334 0.7167 0.083 Uiso d PR 0.50 . 1
H H33A 0.2552 0.2602 0.7446 0.083 Uiso d PR 0.50 . 1
C C4A 0.1338(5) 0.3489(12) 0.6328(3) 0.050(2) Uiso d P 0.50 A 1
H H41A 0.0966 0.4550 0.6401 0.075 Uiso d PR 0.50 A 1
H H42A 0.1467 0.3808 0.6019 0.075 Uiso d PR 0.50 A 1
H H43A 0.1067 0.2134 0.6308 0.075 Uiso d PR 0.50 A 1
C C5A 0.2589(3) 0.6894(8) 0.71607(19) 0.0451(12) Uiso d P 0.50 . 1
H H51A 0.2939 0.8113 0.7159 0.068 Uiso d PR 0.50 . 1
H H52A 0.2008 0.7326 0.7109 0.068 Uiso d PR 0.50 . 1
H H53A 0.2767 0.6188 0.7473 0.068 Uiso d PR 0.50 . 1
C C6A 0.2534(4) 0.6572(9) 0.6281(2) 0.0480(14) Uiso d P 0.50 A 1
H H61A 0.2877 0.7825 0.6323 0.072 Uiso d PR 0.50 A 1
H H62A 0.2695 0.5660 0.6045 0.072 Uiso d PR 0.50 A 1
H H63A 0.1947 0.6952 0.6164 0.072 Uiso d PR 0.50 A 1
C C7A 0.3337(8) 0.044(2) 0.5061(4) 0.058(3) Uani d P 0.33 B 1
C C8A 0.3390(8) 0.2655(19) 0.5196(4) 0.057(3) Uani d P 0.33 B 1
C C9A 0.4073(8) 0.386(2) 0.5032(5) 0.072(4) Uiso d P 0.33 B 1
H H9A1 0.4588 0.3053 0.5128 0.109 Uiso d PR 0.33 B 1
H H9A2 0.4158 0.5223 0.5185 0.109 Uiso d PR 0.33 B 1
H H9A3 0.3917 0.4015 0.4680 0.109 Uiso d PR 0.33 B 1
C C10A 0.2499(11) -0.057(3) 0.5084(6) 0.090(6) Uiso d P 0.33 B 1
H H101 0.2389 -0.0139 0.5392 0.135 Uiso d PR 0.33 B 1
H H102 0.2537 -0.2087 0.5077 0.135 Uiso d PR 0.33 B 1
H H103 0.2045 -0.0106 0.4816 0.135 Uiso d PR 0.33 B 1
C C1B 0.2245(3) 0.3172(8) 0.6513(2) 0.0407(12) Uiso d P 0.50 A 2
C C2B 0.2701(3) 0.4957(8) 0.6515(2) 0.0384(11) Uiso d P 0.50 A 2
C C3B 0.2325(4) 0.6862(10) 0.6439(2) 0.0491(14) Uiso d P 0.50 A 2
H H3B 0.2641 0.8085 0.6435 0.059 Uiso d PR 0.50 A 2
C C4B 0.1473(4) 0.6895(10) 0.6362(2) 0.0570(15) Uiso d P 0.50 A 2
H H4B 0.1189 0.8182 0.6304 0.068 Uiso d PR 0.50 A 2
C C5B 0.1022(4) 0.5110(10) 0.6363(2) 0.0587(15) Uiso d P 0.50 A 2
H H5B 0.0436 0.5237 0.6309 0.070 Uiso d PR 0.50 A 2
C C6B 0.1372(5) 0.3160(12) 0.6448(3) 0.047(2) Uiso d P 0.50 A 2
H H6B 0.1062 0.1933 0.6459 0.057 Uiso d PR 0.50 A 2
C C7B 0.3738(4) 0.1075(10) 0.50305(17) 0.0506(13) Uani d P 0.67 B 2
C C8B 0.3001(3) 0.1781(11) 0.52440(16) 0.0545(12) Uani d P 0.67 B 2
C C9B 0.4275(3) 0.2869(9) 0.49474(17) 0.0616(13) Uani d P 0.67 B 2
H H9B1 0.4418 0.3733 0.5238 0.092 Uiso d PR 0.67 B 2
H H9B2 0.3974 0.3702 0.4673 0.092 Uiso d PR 0.67 B 2
H H9B3 0.4785 0.2324 0.4879 0.092 Uiso d PR 0.67 B 2
C C10B 0.2335(3) 0.0164(12) 0.52078(18) 0.0660(16) Uani d P 0.67 B 2
H H104 0.2585 -0.1170 0.5326 0.099 Uiso d PR 0.67 B 2
H H105 0.2019 0.0018 0.4871 0.099 Uiso d PR 0.67 B 2
H H106 0.1963 0.0613 0.5406 0.099 Uiso d PR 0.67 B 2
C C11 0.3511(3) -0.0266(6) 0.45949(10) 0.0737(10) Uani d . 1 . .
H H111 0.3019 -0.0041 0.4328 0.111 Uiso d PR 0.33 B 1
H H112 0.3979 0.0529 0.4536 0.111 Uiso d PR 0.33 B 1
H H113 0.3652 -0.1741 0.4616 0.111 Uiso d PR 0.33 B 1
H H114 0.3160 -0.1392 0.4663 0.111 Uiso d PR 0.67 B 2
H H115 0.4021 -0.0844 0.4534 0.111 Uiso d PR 0.67 B 2
H H116 0.3208 0.0502 0.4310 0.111 Uiso d PR 0.67 B 2
C C12 0.2622(2) 0.3874(7) 0.50620(12) 0.0757(11) Uani d . 1 . .
H H121 0.2545 0.4384 0.4730 0.114 Uiso d PR 0.33 B 1
H H122 0.2148 0.3003 0.5082 0.114 Uiso d PR 0.33 B 1
H H123 0.2660 0.5050 0.5283 0.114 Uiso d PR 0.33 B 1
H H124 0.3063 0.4902 0.5083 0.114 Uiso d PR 0.67 B 2
H H125 0.2260 0.4296 0.5269 0.114 Uiso d PR 0.67 B 2
H H126 0.2294 0.3772 0.4726 0.114 Uiso d PR 0.67 B 2
C C13 0.42987(17) 0.1048(4) 0.67399(9) 0.0449(6) Uani d . 1 . .
C C14 0.45510(17) 0.0135(5) 0.63759(9) 0.0473(7) Uani d . 1 B .
C C15 0.47071(16) 0.0623(4) 0.72607(9) 0.0447(6) Uani d . 1 A .
C C16 0.4699(2) -0.1361(5) 0.74442(10) 0.0548(8) Uani d . 1 . .
H H16 0.4444 -0.2461 0.7240 0.066 Uiso d R 1 A .
C C17 0.5066(2) -0.1734(6) 0.79293(11) 0.0681(10) Uani d . 1 A .
H H17 0.5054 -0.3088 0.8057 0.082 Uiso d R 1 . .
C C18 0.5442(2) -0.0138(7) 0.82253(10) 0.0681(10) Uani d . 1 . .
C C19 0.54474(19) 0.1830(6) 0.80464(11) 0.0644(9) Uani d . 1 A .
H H19 0.5699 0.2928 0.8252 0.077 Uiso d R 1 . .
C C20 0.50789(17) 0.2221(5) 0.75642(10) 0.0543(8) Uani d . 1 . .
H H20 0.5082 0.3587 0.7442 0.065 Uiso d R 1 A .
C C21 0.52927(17) -0.1239(5) 0.64603(9) 0.0467(7) Uani d . 1 . .
C C22 0.60631(18) -0.0535(5) 0.67187(10) 0.0524(7) Uani d . 1 A .
H H22 0.6111 0.0823 0.6850 0.063 Uiso d R 1 . .
C C23 0.67572(19) -0.1793(5) 0.67899(11) 0.0561(8) Uani d . 1 . .
H H23 0.7284 -0.1274 0.6959 0.067 Uiso d R 1 A .
C C24 0.66931(18) -0.3775(5) 0.66107(10) 0.0529(7) Uani d . 1 A .
C C25 0.59194(19) -0.4509(5) 0.63526(10) 0.0528(7) Uani d . 1 . .
H H25 0.5869 -0.5884 0.6231 0.063 Uiso d R 1 A .
C C26 0.52339(19) -0.3253(5) 0.62767(9) 0.0506(7) Uani d . 1 A .
H H26 0.4712 -0.3753 0.6094 0.061 Uiso d R 1 . .
C C27 0.5847(3) -0.0540(10) 0.87461(14) 0.1012(18) Uani d . 1 A .
C C28 0.7439(2) -0.5130(6) 0.66834(14) 0.0688(9) Uani d . 1 . .
F F1A 0.6672(2) -0.0624(8) 0.88240(10) 0.1136(13) Uani d P 0.80 A 1
F F2A 0.5704(3) -0.2455(10) 0.88921(11) 0.1473(19) Uani d P 0.80 A 1
F F3A 0.5692(5) 0.0843(13) 0.90304(11) 0.207(4) Uani d P 0.80 A 1
F F1B 0.5219(10) -0.095(3) 0.8982(6) 0.095(4) Uiso d P 0.20 A 2
F F2B 0.6159(13) 0.111(3) 0.9010(8) 0.117(7) Uiso d P 0.20 A 2
F F3B 0.6319(17) -0.186(4) 0.8872(8) 0.138(7) Uiso d P 0.20 A 2
F F4 0.81306(12) -0.4276(4) 0.69323(11) 0.1000(8) Uani d . 1 A .
F F5 0.73803(15) -0.6821(4) 0.69117(16) 0.1518(16) Uani d . 1 A .
F F6 0.7605(2) -0.5677(7) 0.62779(12) 0.1741(19) Uani d . 1 A .
B B1 0.3514(2) 0.2468(5) 0.66656(12) 0.0515(8) Uani d . 1 A .
B B2 0.4060(2) 0.0668(6) 0.58455(11) 0.0495(8) Uani d . 1 . .
C C1S 0.0000 0.5000 0.5000 0.168(4) Uani d S 1 . .
C C2S -0.0205(6) 0.891(2) 0.4957(3) 0.119(4) Uani d P 0.50 . .
C C3S 0.0364(7) 0.714(3) 0.5062(4) 0.127(4) Uani d P 0.50 . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0750
0.00 0.00 1.00 0.0750
1.00 0.00 -1.00 0.0750
-1.00 0.00 1.00 0.0750
0.00 -1.00 -1.00 0.1000
-2.00 1.00 2.00 0.1000
0.00 1.00 1.00 0.1200
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1B O1 B1 . . 107.2(3)
B1 O1 C1A . . 108.7(3)
C2A O2A B1 . . 110.6(3)
B2 O3A C7A . . 105.9(7)
B2 O4A C8A . . 102.2(6)
B1 O2B C2B . . 100.5(3)
B2 O3B C7B . . 105.2(3)
B2 O4B C8B . . 108.3(3)
C3A C1A C4A . . 113.7(5)
C3A C1A C2A . . 114.0(5)
C4A C1A C2A . . 112.8(5)
C3A C1A O1 . . 104.1(4)
C4A C1A O1 . . 107.4(5)
C2A C1A O1 . . 103.5(4)
O2A C2A C5A . . 109.3(4)
O2A C2A C6A . . 105.7(4)
C5A C2A C6A . . 111.7(5)
O2A C2A C1A . . 101.5(4)
C5A C2A C1A . . 114.3(5)
C6A C2A C1A . . 113.3(5)
C1A C3A H31A . . 109.7
C1A C3A H32A . . 108.9
H31A C3A H32A . . 109.5
C1A C3A H33A . . 109.9
H31A C3A H33A . . 109.4
H32A C3A H33A . . 109.5
C1A C4A H41A . . 109.7
C1A C4A H42A . . 109.9
H41A C4A H42A . . 109.5
C1A C4A H43A . . 108.7
H41A C4A H43A . . 109.5
H42A C4A H43A . . 109.5
C2A C5A H51A . . 109.5
C2A C5A H52A . . 109.0
H51A C5A H52A . . 109.5
C2A C5A H53A . . 109.9
H51A C5A H53A . . 109.5
H52A C5A H53A . . 109.5
C2A C6A H61A . . 109.5
C2A C6A H62A . . 109.3
H61A C6A H62A . . 109.5
C2A C6A H63A . . 109.7
H61A C6A H63A . . 109.5
H62A C6A H63A . . 109.5
C8A C7A O3A . . 105.0(8)
C8A C7A C11 . . 120.8(11)
O3A C7A C11 . . 107.1(9)
C8A C7A C10A . . 113.1(13)
O3A C7A C10A . . 103.0(11)
C11 C7A C10A . . 106.3(9)
C12 C8A C7A . . 117.4(10)
C12 C8A O4A . . 105.2(8)
C7A C8A O4A . . 104.6(8)
C12 C8A C9A . . 107.9(9)
C7A C8A C9A . . 114.2(12)
O4A C8A C9A . . 106.5(9)
C8A C9A H9A1 . . 107.8
C8A C9A H9A2 . . 110.9
H9A1 C9A H9A2 . . 109.5
C8A C9A H9A3 . . 109.7
H9A1 C9A H9A3 . . 109.5
H9A2 C9A H9A3 . . 109.5
C7A C10A H101 . . 106.5
C7A C10A H102 . . 110.8
H101 C10A H102 . . 109.5
C7A C10A H103 . . 111.1
H101 C10A H103 . . 109.5
H102 C10A H103 . . 109.5
O1 C1B C2B . . 108.6(5)
O1 C1B C6B . . 128.1(5)
C2B C1B C6B . . 123.3(6)
C3B C2B C1B . . 121.4(5)
C3B C2B O2B . . 128.9(5)
C1B C2B O2B . . 109.6(4)
C2B C3B C4B . . 116.6(6)
H61A C3B H63A . . 98.3
C2B C3B H3B . . 121.2
C4B C3B H3B . . 122.2
C5B C4B C3B . . 121.7(6)
C5B C4B H4B . . 119.2
C3B C4B H4B . . 119.1
C4B C5B C6B . . 123.9(7)
C4B C5B H5B . . 117.6
C6B C5B H5B . . 118.4
C5B C6B C1B . . 113.0(6)
C5B C6B H6B . . 123.9
C1B C6B H6B . . 123.1
O3B C7B C11 . . 109.2(4)
O3B C7B C9B . . 106.0(4)
C11 C7B C9B . . 110.7(4)
O3B C7B C8B . . 101.8(4)
C11 C7B C8B . . 115.7(5)
C9B C7B C8B . . 112.6(5)
O4B C8B C10B . . 105.7(4)
O4B C8B C12 . . 110.0(4)
C10B C8B C12 . . 111.0(4)
O4B C8B C7B . . 100.6(4)
C10B C8B C7B . . 113.7(6)
C12 C8B C7B . . 115.0(5)
C7B C9B H9B1 . . 109.4
H9A3 C9B H9B1 . . 100.2
C7B C9B H9B2 . . 109.9
H9B1 C9B H9B2 . . 109.5
C7B C9B H9B3 . . 109.1
H9B1 C9B H9B3 . . 109.5
H9B2 C9B H9B3 . . 109.5
C8B C10B H104 . . 110.3
C8B C10B H105 . . 109.9
H104 C10B H105 . . 109.5
C8B C10B H106 . . 108.1
H104 C10B H106 . . 109.5
H105 C10B H106 . . 109.5
C7A C11 H111 . . 109.8
C7A C11 H112 . . 109.0
H111 C11 H112 . . 109.5
C7A C11 H113 . . 109.6
H111 C11 H113 . . 109.5
H112 C11 H113 . . 109.5
C7B C11 H114 . . 108.0
C7B C11 H115 . . 108.6
H114 C11 H115 . . 109.5
C7B C11 H116 . . 111.8
H114 C11 H116 . . 109.5
H115 C11 H116 . . 109.5
C8A C12 H121 . . 109.3
C8A C12 H122 . . 109.6
H121 C12 H122 . . 109.5
C8A C12 H123 . . 109.5
H121 C12 H123 . . 109.5
H122 C12 H123 . . 109.5
C8B C12 H124 . . 109.9
C8B C12 H125 . . 107.7
H124 C12 H125 . . 109.5
C8B C12 H126 . . 110.8
H124 C12 H126 . . 109.5
H125 C12 H126 . . 109.5
C14 C13 C15 . . 122.2(3)
C14 C13 B1 . . 124.0(2)
C15 C13 B1 . . 113.6(2)
C13 C14 C21 . . 122.5(2)
C13 C14 B2 . . 117.5(3)
C21 C14 B2 . . 119.9(2)
C16 C15 C20 . . 119.7(3)
C16 C15 C13 . . 120.0(2)
C20 C15 C13 . . 120.3(3)
C15 C16 C17 . . 119.6(3)
C15 C16 H16 . . 120.3
C17 C16 H16 . . 120.0
C18 C17 C16 . . 120.0(3)
C18 C17 H17 . . 120.1
C16 C17 H17 . . 119.8
C19 C18 C17 . . 120.6(3)
C19 C18 C27 . . 119.3(4)
C17 C18 C27 . . 120.2(4)
C18 C19 C20 . . 119.8(3)
C18 C19 H19 . . 120.3
C20 C19 H19 . . 119.9
C19 C20 C15 . . 120.2(3)
C19 C20 H20 . . 119.6
C15 C20 H20 . . 120.2
C22 C21 C26 . . 118.4(3)
C22 C21 C14 . . 120.5(3)
C26 C21 C14 . . 121.1(2)
C23 C22 C21 . . 120.7(3)
C23 C22 H22 . . 119.9
C21 C22 H22 . . 119.3
C24 C23 C22 . . 120.5(3)
C24 C23 H23 . . 119.7
C22 C23 H23 . . 119.8
C23 C24 C25 . . 119.3(3)
C23 C24 C28 . . 120.8(3)
C25 C24 C28 . . 119.9(3)
C26 C25 C24 . . 120.1(3)
C26 C25 H25 . . 120.1
C24 C25 H25 . . 119.8
C25 C26 C21 . . 120.9(3)
C25 C26 H26 . . 119.6
C21 C26 H26 . . 119.5
F3B C27 F2B . . 106.1(16)
F3A C27 F1A . . 106.4(6)
F3A C27 F2A . . 111.7(6)
F1A C27 F2A . . 99.4(4)
F3B C27 F1B . . 104.0(16)
F2B C27 F1B . . 96.3(10)
F3B C27 C18 . . 122.8(12)
F3A C27 C18 . . 113.5(4)
F2B C27 C18 . . 116.1(10)
F1A C27 C18 . . 111.4(4)
F2A C27 C18 . . 113.4(5)
F1B C27 C18 . . 107.7(7)
F5 C28 F6 . . 106.1(4)
F5 C28 F4 . . 104.3(3)
F6 C28 F4 . . 104.3(4)
F5 C28 C24 . . 114.0(3)
F6 C28 C24 . . 112.7(3)
F4 C28 C24 . . 114.5(3)
O2B B1 O1 . . 113.7(3)
O1 B1 O2A . . 108.2(3)
O2B B1 C13 . . 122.9(3)
O1 B1 C13 . . 122.6(3)
O2A B1 C13 . . 124.7(3)
O1 B1 C2B . . 72.6(2)
O4B B2 O3A . . 106.3(4)
O4B B2 O3B . . 114.4(3)
O3A B2 O4A . . 113.5(4)
O4B B2 C14 . . 121.3(3)
O3A B2 C14 . . 125.9(4)
O3B B2 C14 . . 124.3(3)
O4A B2 C14 . . 120.5(3)
C3S C1S C3S 3_566 . 179.997(5)
C3S C2S C2S . 3_576 116.0(11)
C2S C3S C1S . . 118.2(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 C1B . 1.228(6)
O1 B1 . 1.371(4)
O1 C1A . 1.598(6)
O2A C2A . 1.471(6)
O2A B1 . 1.500(5)
O3A B2 . 1.358(7)
O3A C7A . 1.485(12)
O4A B2 . 1.465(7)
O4A C8A . 1.495(11)
O2B B1 . 1.307(5)
O2B C2B . 1.392(6)
O3B B2 . 1.383(4)
O3B C7B . 1.473(6)
O4B B2 . 1.308(5)
O4B C8B . 1.468(6)
C1A C3A . 1.509(8)
C1A C4A . 1.526(9)
C1A C2A . 1.567(7)
C2A C5A . 1.504(8)
C2A C6A . 1.515(8)
C3A H31A . 0.9800
C3A H32A . 0.9800
C3A H33A . 0.9801
C4A H41A . 0.9799
C4A H42A . 0.9800
C4A H43A . 0.9800
C5A H51A . 0.9800
C5A H52A . 0.9801
C5A H53A . 0.9801
C6A H61A . 0.9800
C6A H62A . 0.9799
C6A H63A . 0.9800
C7A C8A . 1.481(18)
C7A C11 . 1.499(14)
C7A C10A . 1.55(2)
C8A C12 . 1.467(12)
C8A C9A . 1.538(19)
C9A H9A1 . 0.9800
C9A H9A2 . 0.9800
C9A H9A3 . 0.9799
C10A H101 . 0.9802
C10A H102 . 0.9800
C10A H103 . 0.9800
C1B C2B . 1.379(7)
C1B C6B . 1.414(9)
C2B C3B . 1.374(8)
C3B C4B . 1.377(9)
C3B H3B . 0.9500
C4B C5B . 1.375(9)
C4B H4B . 0.9500
C5B C6B . 1.384(10)
C5B H5B . 0.9500
C6B H6B . 0.9501
C7B C11 . 1.486(6)
C7B C9B . 1.515(8)
C7B C8B . 1.564(8)
C8B C10B . 1.506(9)
C8B C12 . 1.527(7)
C9B H9B1 . 0.9799
C9B H9B2 . 0.9800
C9B H9B3 . 0.9800
C10B H104 . 0.9800
C10B H105 . 0.9800
C10B H106 . 0.9799
C11 H111 . 0.9801
C11 H112 . 0.9799
C11 H113 . 0.9800
C11 H114 . 0.9801
C11 H115 . 0.9799
C11 H116 . 0.9800
C12 H121 . 0.9802
C12 H122 . 0.9799
C12 H123 . 0.9800
C12 H124 . 0.9800
C12 H125 . 0.9798
C12 H126 . 0.9801
C13 C14 . 1.348(4)
C13 C15 . 1.499(3)
C13 B1 . 1.564(5)
C14 C21 . 1.489(4)
C14 B2 . 1.570(4)
C15 C16 . 1.386(4)
C15 C20 . 1.391(4)
C16 C17 . 1.389(4)
C16 H16 . 0.9500
C17 C18 . 1.381(5)
C17 H17 . 0.9501
C18 C19 . 1.371(6)
C18 C27 . 1.495(5)
C19 C20 . 1.384(4)
C19 H19 . 0.9500
C20 H20 . 0.9500
C21 C22 . 1.386(4)
C21 C26 . 1.398(4)
C22 C23 . 1.383(4)
C22 H22 . 0.9500
C23 C24 . 1.374(5)
C23 H23 . 0.9500
C24 C25 . 1.397(4)
C24 C28 . 1.488(5)
C25 C26 . 1.371(4)
C25 H25 . 0.9500
C26 H26 . 0.9500
C27 F3B . 1.16(2)
C27 F3A . 1.275(6)
C27 F2B . 1.33(2)
C27 F1A . 1.333(6)
C27 F2A . 1.346(8)
C27 F1B . 1.398(16)
C28 F5 . 1.288(5)
C28 F6 . 1.302(5)
C28 F4 . 1.314(4)
C1S C3S 3_566 1.504(17)
C1S C3S . 1.504(17)
C2S C3S . 1.465(18)
C2S C2S 3_576 1.56(3)
