#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000583.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7000583
loop_
_publ_author_name
'Martin, Eddy'
'Hughes, David L.'
'Hursthouse, Michael B.'
'Male, Louise'
'Lancaster, Simon J.'
_publ_section_title
;
 The synthesis, structure and reactivity of 4-nonafluorobiphenyl
 complexes
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1593
_journal_page_last               1601
_journal_paper_doi               10.1039/b817252h
_journal_year                    2009
_chemical_formula_moiety         'C24 H3 B F18 O2, 3(C6D6)'
_chemical_formula_structural     '[(C6F5C6F4)2B(OH)(OH2)].(C6D6)3'
_chemical_formula_sum            'C42 H3 B D18 F18 O2'
_chemical_formula_weight         928.51
_chemical_name_common
'Bis(4-nonafluorobiphenyl)boronic acid hydrate'
_chemical_name_systematic
;
Bis(4-nonafluorobiphenyl)boronic acid hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and CrysAlis RED'
_cell_angle_alpha                92.210(2)
_cell_angle_beta                 95.502(3)
_cell_angle_gamma                99.797(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0808(2)
_cell_length_b                   14.5619(7)
_cell_length_c                   18.4705(8)
_cell_measurement_temperature    120(2)
_cell_volume                     1865.15(13)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24007
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         4873
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0122P)²+3.3215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                3638
_reflns_number_total             4873
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b817252h.txt
_cod_data_source_block           em141
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C42 H3 D18 B1 F18 O2'
_cod_database_code               7000583
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8498(6) 0.4277(3) 0.5716(2) 0.0240(10) Uani 1 1 d . . .
O1 O 1.0696(4) 0.4607(2) 0.58488(16) 0.0271(6) Uani 1 1 d D . .
O2 O 0.7854(4) 0.50106(19) 0.52870(14) 0.0264(6) Uani 1 1 d D . .
C11 C 0.7984(5) 0.3280(3) 0.52385(19) 0.0230(9) Uani 1 1 d . . .
C12 C 0.9191(5) 0.2634(3) 0.51669(19) 0.0246(9) Uani 1 1 d . . .
C13 C 0.8662(5) 0.1795(3) 0.4768(2) 0.0269(9) Uani 1 1 d . . .
C14 C 0.6827(5) 0.1533(3) 0.44022(19) 0.0236(9) Uani 1 1 d . . .
C15 C 0.5580(5) 0.2154(3) 0.44836(19) 0.0240(9) Uani 1 1 d . . .
C16 C 0.6146(5) 0.2981(3) 0.48854(19) 0.0225(9) Uani 1 1 d . . .
F12 F 1.1040(3) 0.28268(15) 0.54853(11) 0.0342(5) Uani 1 1 d . . .
F13 F 0.9961(3) 0.12245(15) 0.47217(11) 0.0344(6) Uani 1 1 d . . .
F15 F 0.3750(3) 0.19297(14) 0.41737(11) 0.0301(5) Uani 1 1 d . . .
F16 F 0.4783(3) 0.35311(14) 0.49538(11) 0.0291(5) Uani 1 1 d . . .
C141 C 0.6276(5) 0.0670(3) 0.39204(19) 0.0240(9) Uani 1 1 d . . .
C142 C 0.6327(5) -0.0213(3) 0.4168(2) 0.0277(9) Uani 1 1 d . . .
C143 C 0.5849(5) -0.1000(3) 0.3709(2) 0.0298(10) Uani 1 1 d . . .
C144 C 0.5298(5) -0.0927(3) 0.2986(2) 0.0299(10) Uani 1 1 d . . .
C145 C 0.5227(5) -0.0060(3) 0.2725(2) 0.0281(9) Uani 1 1 d . . .
C146 C 0.5698(5) 0.0715(3) 0.3187(2) 0.0267(9) Uani 1 1 d . . .
F142 F 0.6853(3) -0.03013(15) 0.48758(11) 0.0351(6) Uani 1 1 d . . .
F143 F 0.5929(3) -0.18485(15) 0.39691(13) 0.0436(6) Uani 1 1 d . . .
F144 F 0.4827(3) -0.16951(16) 0.25356(13) 0.0448(6) Uani 1 1 d . . .
F145 F 0.4680(3) 0.00095(15) 0.20126(11) 0.0399(6) Uani 1 1 d . . .
F146 F 0.5645(3) 0.15542(14) 0.29022(11) 0.0333(5) Uani 1 1 d . . .
C21 C 0.7667(5) 0.4176(2) 0.65072(19) 0.0225(9) Uani 1 1 d . . .
C22 C 0.6028(5) 0.4480(3) 0.67027(19) 0.0241(9) Uani 1 1 d . . .
C23 C 0.5379(5) 0.4365(3) 0.7375(2) 0.0257(9) Uani 1 1 d . . .
C24 C 0.6325(5) 0.3931(2) 0.79175(19) 0.0228(9) Uani 1 1 d . . .
C25 C 0.7940(5) 0.3598(2) 0.77268(19) 0.0227(9) Uani 1 1 d . . .
C26 C 0.8570(5) 0.3721(3) 0.7052(2) 0.0244(9) Uani 1 1 d . . .
F22 F 0.4981(3) 0.49217(15) 0.62143(11) 0.0321(5) Uani 1 1 d . . .
F23 F 0.3799(3) 0.47235(15) 0.75178(11) 0.0339(5) Uani 1 1 d . . .
F25 F 0.8888(3) 0.31335(15) 0.82148(11) 0.0351(6) Uani 1 1 d . . .
F26 F 1.0165(3) 0.33673(15) 0.69095(11) 0.0318(5) Uani 1 1 d . . .
F242 F 0.2658(3) 0.29901(16) 0.81427(11) 0.0364(6) Uani 1 1 d . . .
C241 C 0.5651(5) 0.3816(3) 0.86484(19) 0.0251(9) Uani 1 1 d . . .
C242 C 0.3812(5) 0.3373(3) 0.8732(2) 0.0284(9) Uani 1 1 d . . .
C243 C 0.3134(6) 0.3291(3) 0.9405(2) 0.0332(10) Uani 1 1 d . . .
C244 C 0.4320(6) 0.3645(3) 1.0013(2) 0.0356(10) Uani 1 1 d . . .
C245 C 0.6183(6) 0.4079(3) 0.9958(2) 0.0347(10) Uani 1 1 d . . .
C246 C 0.6827(5) 0.4162(3) 0.9281(2) 0.0296(10) Uani 1 1 d . . .
F243 F 0.1338(3) 0.28477(18) 0.94704(12) 0.0474(7) Uani 1 1 d . . .
F244 F 0.3659(4) 0.35966(18) 1.06720(12) 0.0521(7) Uani 1 1 d . . .
F245 F 0.7338(4) 0.44305(17) 1.05570(12) 0.0506(7) Uani 1 1 d . . .
F246 F 0.8641(3) 0.46015(16) 0.92367(12) 0.0416(6) Uani 1 1 d . . .
C31 C 0.0993(7) 0.3213(3) 0.3377(2) 0.0440(11) Uani 1 1 d . . .
H31 H 0.1163 0.3061 0.3860 0.053 Uiso 1 1 calc R . .
C32 C 0.2460(6) 0.3201(3) 0.2941(2) 0.0399(11) Uani 1 1 d . . .
H32 H 0.3614 0.3040 0.3132 0.048 Uiso 1 1 calc R . .
C33 C 0.2238(7) 0.3425(3) 0.2228(2) 0.0429(11) Uani 1 1 d . . .
H33 H 0.3238 0.3415 0.1938 0.051 Uiso 1 1 calc R . .
C34 C 0.0541(8) 0.3665(3) 0.1941(3) 0.0518(13) Uani 1 1 d . . .
H34 H 0.0386 0.3815 0.1457 0.062 Uiso 1 1 calc R . .
C35 C -0.0947(8) 0.3681(3) 0.2379(3) 0.0618(15) Uani 1 1 d . . .
H35 H -0.2099 0.3847 0.2190 0.074 Uiso 1 1 calc R . .
C36 C -0.0700(7) 0.3446(3) 0.3105(3) 0.0550(14) Uani 1 1 d . . .
H36 H -0.1693 0.3449 0.3400 0.066 Uiso 1 1 calc R . .
C41 C 0.0077(6) 1.0806(3) 0.2260(3) 0.0464(12) Uani 1 1 d . . .
H41 H 0.0056 1.1414 0.2128 0.056 Uiso 1 1 calc R . .
C42 C 0.0504(6) 1.0627(3) 0.2975(2) 0.0408(11) Uani 1 1 d . . .
H42 H 0.0781 1.1118 0.3327 0.049 Uiso 1 1 calc R . .
C43 C 0.0529(6) 0.9729(3) 0.3176(3) 0.0447(12) Uani 1 1 d . . .
H43 H 0.0810 0.9609 0.3662 0.054 Uiso 1 1 calc R . .
C44 C 0.0123(6) 0.9000(3) 0.2638(3) 0.0524(13) Uani 1 1 d . . .
H44 H 0.0142 0.8389 0.2765 0.063 Uiso 1 1 calc R . .
C45 C -0.0303(7) 0.9186(4) 0.1924(3) 0.0560(14) Uani 1 1 d . . .
H45 H -0.0578 0.8701 0.1567 0.067 Uiso 1 1 calc R . .
C46 C -0.0322(7) 1.0080(4) 0.1738(3) 0.0557(14) Uani 1 1 d . . .
H46 H -0.0607 1.0201 0.1253 0.067 Uiso 1 1 calc R . .
C51 C 0.4372(7) 0.1435(3) 0.0782(3) 0.0498(12) Uani 1 1 d . . .
H51 H 0.3573 0.1384 0.1155 0.060 Uiso 1 1 calc R . .
C52 C 0.6282(7) 0.1821(3) 0.0928(3) 0.0518(13) Uani 1 1 d . . .
H52 H 0.6778 0.2034 0.1400 0.062 Uiso 1 1 calc R . .
C53 C 0.7473(7) 0.1895(3) 0.0375(3) 0.0563(13) Uani 1 1 d . . .
H53 H 0.8770 0.2155 0.0477 0.068 Uiso 1 1 calc R . .
C54 C 0.6750(8) 0.1583(3) -0.0325(3) 0.0554(13) Uani 1 1 d . . .
H54 H 0.7553 0.1629 -0.0697 0.066 Uiso 1 1 calc R . .
C55 C 0.4826(8) 0.1203(3) -0.0471(3) 0.0579(14) Uani 1 1 d . . .
H55 H 0.4326 0.0999 -0.0945 0.069 Uiso 1 1 calc R . .
C56 C 0.3636(7) 0.1121(3) 0.0079(3) 0.0510(13) Uani 1 1 d . . .
H56 H 0.2342 0.0856 -0.0022 0.061 Uiso 1 1 calc R . .
H1A H 1.119(6) 0.428(3) 0.612(2) 0.049(15) Uiso 1 1 d D . .
H1B H 1.124(8) 0.471(4) 0.548(2) 0.10(2) Uiso 1 1 d D . .
H2 H 0.718(7) 0.534(3) 0.541(3) 0.09(2) Uiso 1 1 d D . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 B1 O1 102.9(3) . . ?
O2 B1 C21 114.7(3) . . ?
O1 B1 C21 107.9(3) . . ?
O2 B1 C11 109.7(3) . . ?
O1 B1 C11 110.8(3) . . ?
C21 B1 C11 110.6(3) . . ?
B1 O1 H1A 111(3) . . ?
B1 O1 H1B 115(4) . . ?
H1A O1 H1B 114(5) . . ?
B1 O2 H2 125(4) . . ?
C12 C11 C16 113.0(3) . . ?
C12 C11 B1 126.6(3) . . ?
C16 C11 B1 120.3(3) . . ?
F12 C12 C13 116.2(3) . . ?
F12 C12 C11 119.8(3) . . ?
C13 C12 C11 124.0(3) . . ?
F13 C13 C12 119.2(3) . . ?
F13 C13 C14 119.3(3) . . ?
C12 C13 C14 121.4(3) . . ?
C15 C14 C13 115.6(3) . . ?
C15 C14 C141 122.0(3) . . ?
C13 C14 C141 122.3(3) . . ?
F15 C15 C16 119.2(3) . . ?
F15 C15 C14 119.1(3) . . ?
C16 C15 C14 121.6(3) . . ?
F16 C16 C15 117.0(3) . . ?
F16 C16 C11 118.6(3) . . ?
C15 C16 C11 124.4(3) . . ?
C146 C141 C142 116.4(3) . . ?
C146 C141 C14 120.7(3) . . ?
C142 C141 C14 122.8(3) . . ?
F142 C142 C143 119.1(3) . . ?
F142 C142 C141 119.2(3) . . ?
C143 C142 C141 121.8(3) . . ?
F143 C143 C144 119.8(4) . . ?
F143 C143 C142 120.1(4) . . ?
C144 C143 C142 120.1(4) . . ?
F144 C144 C143 120.3(4) . . ?
F144 C144 C145 120.3(3) . . ?
C143 C144 C145 119.4(4) . . ?
F145 C145 C146 120.8(3) . . ?
F145 C145 C144 119.3(3) . . ?
C146 C145 C144 119.9(4) . . ?
F146 C146 C145 117.7(3) . . ?
F146 C146 C141 119.8(3) . . ?
C145 C146 C141 122.4(3) . . ?
C22 C21 C26 113.6(3) . . ?
C22 C21 B1 125.9(3) . . ?
C26 C21 B1 120.5(3) . . ?
F22 C22 C23 116.9(3) . . ?
F22 C22 C21 119.7(3) . . ?
C23 C22 C21 123.4(3) . . ?
F23 C23 C22 118.3(3) . . ?
F23 C23 C24 119.3(3) . . ?
C22 C23 C24 122.3(3) . . ?
C23 C24 C25 115.3(3) . . ?
C23 C24 C241 122.6(3) . . ?
C25 C24 C241 122.0(3) . . ?
F25 C25 C26 119.6(3) . . ?
F25 C25 C24 118.8(3) . . ?
C26 C25 C24 121.6(3) . . ?
F26 C26 C25 117.7(3) . . ?
F26 C26 C21 118.5(3) . . ?
C25 C26 C21 123.8(3) . . ?
C242 C241 C246 116.9(3) . . ?
C242 C241 C24 121.3(3) . . ?
C246 C241 C24 121.8(3) . . ?
F242 C242 C243 118.8(3) . . ?
F242 C242 C241 119.0(3) . . ?
C243 C242 C241 122.1(4) . . ?
F243 C243 C244 119.8(3) . . ?
F243 C243 C242 120.8(4) . . ?
C244 C243 C242 119.4(4) . . ?
F244 C244 C243 120.1(4) . . ?
F244 C244 C245 119.4(4) . . ?
C243 C244 C245 120.5(4) . . ?
F245 C245 C246 120.5(4) . . ?
F245 C245 C244 120.3(4) . . ?
C246 C245 C244 119.2(4) . . ?
F246 C246 C245 118.3(3) . . ?
F246 C246 C241 119.9(3) . . ?
C245 C246 C241 121.8(4) . . ?
C36 C31 C32 120.4(4) . . ?
C36 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 119.7(5) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C42 C41 C46 119.6(5) . . ?
C42 C41 H41 120.2 . . ?
C46 C41 H41 120.2 . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 119.0(4) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.1(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.8(5) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C52 C51 C56 119.8(5) . . ?
C52 C51 H51 120.1 . . ?
C56 C51 H51 120.1 . . ?
C51 C52 C53 120.2(5) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 119.4(5) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 120.6(5) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 119.8(5) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
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
B1 O2 1.462(5) . ?
B1 O1 1.542(5) . ?
B1 C21 1.630(5) . ?
B1 C11 1.637(6) . ?
O1 H1A 0.806(19) . ?
O1 H1B 0.83(2) . ?
O2 H2 0.78(2) . ?
C11 C12 1.385(5) . ?
C11 C16 1.389(5) . ?
C12 F12 1.361(4) . ?
C12 C13 1.378(5) . ?
C13 F13 1.347(4) . ?
C13 C14 1.390(5) . ?
C14 C15 1.381(5) . ?
C14 C141 1.485(5) . ?
C15 F15 1.346(4) . ?
C15 C16 1.368(5) . ?
C16 F16 1.367(4) . ?
C141 C146 1.385(5) . ?
C141 C142 1.385(5) . ?
C142 F142 1.342(4) . ?
C142 C143 1.373(5) . ?
C143 F143 1.351(4) . ?
C143 C144 1.368(5) . ?
C144 F144 1.342(4) . ?
C144 C145 1.376(5) . ?
C145 F145 1.348(4) . ?
C145 C146 1.362(5) . ?
C146 F146 1.354(4) . ?
C21 C22 1.384(5) . ?
C21 C26 1.390(5) . ?
C22 F22 1.363(4) . ?
C22 C23 1.372(5) . ?
C23 F23 1.356(4) . ?
C23 C24 1.384(5) . ?
C24 C25 1.385(5) . ?
C24 C241 1.480(5) . ?
C25 F25 1.345(4) . ?
C25 C26 1.372(5) . ?
C26 F26 1.361(4) . ?
F242 C242 1.338(4) . ?
C241 C242 1.377(5) . ?
C241 C246 1.392(5) . ?
C242 C243 1.377(5) . ?
C243 F243 1.344(4) . ?
C243 C244 1.363(6) . ?
C244 F244 1.346(4) . ?
C244 C245 1.377(6) . ?
C245 F245 1.340(4) . ?
C245 C246 1.375(5) . ?
C246 F246 1.345(4) . ?
C31 C36 1.357(6) . ?
C31 C32 1.376(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.370(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.372(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.391(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.399(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.371(6) . ?
C41 C46 1.376(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.375(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.399(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.373(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.360(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.370(6) . ?
C51 C56 1.380(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.381(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.377(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.377(7) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B O2 0.83(2) 1.64(2) 2.464(4) 173(6) 2_766
O1 H1A F12 0.806(19) 2.36(4) 2.710(4) 108(4) .
O1 H1A F26 0.806(19) 2.10(3) 2.724(4) 134(4) .
O2 H2 F22 0.78(2) 2.27(5) 2.772(3) 122(5) .
O2 H2 F16 0.78(2) 2.40(4) 3.075(3) 146(5) 2_666
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
O2 B1 C11 C12 134.6(4) . . . . ?
O1 B1 C11 C12 21.7(5) . . . . ?
C21 B1 C11 C12 -97.9(4) . . . . ?
O2 B1 C11 C16 -49.1(4) . . . . ?
O1 B1 C11 C16 -162.1(3) . . . . ?
C21 B1 C11 C16 78.4(4) . . . . ?
C16 C11 C12 F12 -179.8(3) . . . . ?
B1 C11 C12 F12 -3.3(5) . . . . ?
C16 C11 C12 C13 2.1(5) . . . . ?
B1 C11 C12 C13 178.5(4) . . . . ?
F12 C12 C13 F13 0.5(5) . . . . ?
C11 C12 C13 F13 178.6(3) . . . . ?
F12 C12 C13 C14 -178.3(3) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
F13 C13 C14 C15 179.5(3) . . . . ?
C12 C13 C14 C15 -1.8(5) . . . . ?
F13 C13 C14 C141 -3.9(5) . . . . ?
C12 C13 C14 C141 174.8(3) . . . . ?
C13 C14 C15 F15 -176.9(3) . . . . ?
C141 C14 C15 F15 6.5(5) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C141 C14 C15 C16 -175.1(3) . . . . ?
F15 C15 C16 F16 0.7(5) . . . . ?
C14 C15 C16 F16 -177.7(3) . . . . ?
F15 C15 C16 C11 179.0(3) . . . . ?
C14 C15 C16 C11 0.6(6) . . . . ?
C12 C11 C16 F16 175.9(3) . . . . ?
B1 C11 C16 F16 -0.8(5) . . . . ?
C12 C11 C16 C15 -2.3(5) . . . . ?
B1 C11 C16 C15 -179.1(3) . . . . ?
C15 C14 C141 C146 57.7(5) . . . . ?
C13 C14 C141 C146 -118.7(4) . . . . ?
C15 C14 C141 C142 -123.1(4) . . . . ?
C13 C14 C141 C142 60.5(5) . . . . ?
C146 C141 C142 F142 -179.2(3) . . . . ?
C14 C141 C142 F142 1.6(5) . . . . ?
C146 C141 C142 C143 0.6(5) . . . . ?
C14 C141 C142 C143 -178.6(3) . . . . ?
F142 C142 C143 F143 -0.6(5) . . . . ?
C141 C142 C143 F143 179.6(3) . . . . ?
F142 C142 C143 C144 179.6(3) . . . . ?
C141 C142 C143 C144 -0.2(6) . . . . ?
F143 C143 C144 F144 0.3(5) . . . . ?
C142 C143 C144 F144 -179.9(3) . . . . ?
F143 C143 C144 C145 -179.8(3) . . . . ?
C142 C143 C144 C145 0.0(6) . . . . ?
F144 C144 C145 F145 0.0(5) . . . . ?
C143 C144 C145 F145 -179.9(3) . . . . ?
F144 C144 C145 C146 179.7(3) . . . . ?
C143 C144 C145 C146 -0.2(6) . . . . ?
F145 C145 C146 F146 -1.6(5) . . . . ?
C144 C145 C146 F146 178.7(3) . . . . ?
F145 C145 C146 C141 -179.6(3) . . . . ?
C144 C145 C146 C141 0.7(6) . . . . ?
C142 C141 C146 F146 -178.8(3) . . . . ?
C14 C141 C146 F146 0.4(5) . . . . ?
C142 C141 C146 C145 -0.9(5) . . . . ?
C14 C141 C146 C145 178.4(3) . . . . ?
O2 B1 C21 C22 21.9(5) . . . . ?
O1 B1 C21 C22 135.9(4) . . . . ?
C11 B1 C21 C22 -102.8(4) . . . . ?
O2 B1 C21 C26 -160.8(3) . . . . ?
O1 B1 C21 C26 -46.7(5) . . . . ?
C11 B1 C21 C26 74.6(4) . . . . ?
C26 C21 C22 F22 -178.7(3) . . . . ?
B1 C21 C22 F22 -1.2(5) . . . . ?
C26 C21 C22 C23 1.5(5) . . . . ?
B1 C21 C22 C23 179.1(4) . . . . ?
F22 C22 C23 F23 -2.4(5) . . . . ?
C21 C22 C23 F23 177.4(3) . . . . ?
F22 C22 C23 C24 -179.7(3) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
F23 C23 C24 C25 -179.0(3) . . . . ?
C22 C23 C24 C25 -1.7(5) . . . . ?
F23 C23 C24 C241 1.7(5) . . . . ?
C22 C23 C24 C241 179.1(4) . . . . ?
C23 C24 C25 F25 -177.2(3) . . . . ?
C241 C24 C25 F25 2.0(5) . . . . ?
C23 C24 C25 C26 1.8(5) . . . . ?
C241 C24 C25 C26 -179.0(3) . . . . ?
F25 C25 C26 F26 -0.6(5) . . . . ?
C24 C25 C26 F26 -179.7(3) . . . . ?
F25 C25 C26 C21 178.8(3) . . . . ?
C24 C25 C26 C21 -0.2(6) . . . . ?
C22 C21 C26 F26 178.0(3) . . . . ?
B1 C21 C26 F26 0.3(5) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
B1 C21 C26 C25 -179.1(3) . . . . ?
C23 C24 C241 C242 56.1(5) . . . . ?
C25 C24 C241 C242 -123.1(4) . . . . ?
C23 C24 C241 C246 -122.8(4) . . . . ?
C25 C24 C241 C246 58.0(5) . . . . ?
C246 C241 C242 F242 -176.9(3) . . . . ?
C24 C241 C242 F242 4.2(5) . . . . ?
C246 C241 C242 C243 1.5(6) . . . . ?
C24 C241 C242 C243 -177.4(3) . . . . ?
F242 C242 C243 F243 -1.0(6) . . . . ?
C241 C242 C243 F243 -179.4(3) . . . . ?
F242 C242 C243 C244 177.4(3) . . . . ?
C241 C242 C243 C244 -1.1(6) . . . . ?
F243 C243 C244 F244 -3.8(6) . . . . ?
C242 C243 C244 F244 177.9(3) . . . . ?
F243 C243 C244 C245 178.2(4) . . . . ?
C242 C243 C244 C245 -0.2(6) . . . . ?
F244 C244 C245 F245 1.5(6) . . . . ?
C243 C244 C245 F245 179.6(4) . . . . ?
F244 C244 C245 C246 -177.2(3) . . . . ?
C243 C244 C245 C246 0.8(6) . . . . ?
F245 C245 C246 F246 0.2(6) . . . . ?
C244 C245 C246 F246 179.0(3) . . . . ?
F245 C245 C246 C241 -179.1(3) . . . . ?
C244 C245 C246 C241 -0.4(6) . . . . ?
C242 C241 C246 F246 179.9(3) . . . . ?
C24 C241 C246 F246 -1.2(5) . . . . ?
C242 C241 C246 C245 -0.8(6) . . . . ?
C24 C241 C246 C245 178.1(4) . . . . ?
C36 C31 C32 C33 0.1(7) . . . . ?
C31 C32 C33 C34 0.0(7) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
C33 C34 C35 C36 -0.5(7) . . . . ?
C32 C31 C36 C35 -0.5(7) . . . . ?
C34 C35 C36 C31 0.7(7) . . . . ?
C46 C41 C42 C43 -0.3(7) . . . . ?
C41 C42 C43 C44 0.4(6) . . . . ?
C42 C43 C44 C45 -0.4(6) . . . . ?
C43 C44 C45 C46 0.3(7) . . . . ?
C44 C45 C46 C41 -0.2(7) . . . . ?
C42 C41 C46 C45 0.2(7) . . . . ?
C56 C51 C52 C53 -0.2(7) . . . . ?
C51 C52 C53 C54 0.2(7) . . . . ?
C52 C53 C54 C55 0.3(7) . . . . ?
C53 C54 C55 C56 -0.9(7) . . . . ?
C54 C55 C56 C51 0.9(7) . . . . ?
C52 C51 C56 C55 -0.3(7) . . . . ?
