#------------------------------------------------------------------------------
#$Date: 2017-06-05 03:35:19 +0300 (Mon, 05 Jun 2017) $
#$Revision: 197456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/24/4032452.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_4032452
loop_
_publ_author_name
'Tseng, Ting'
'Lu, Hsiu-Feng'
'Kao, Chen-Yi'
'Chiu, Chun-Wei'
'Chao, Ito'
'Prabhakar, Chetti'
'Yang, Jye-Shane'
_publ_section_title
;
 Redox-Gated Tristable Molecular Brakes of Geared Rotation.
;
_journal_issue                   10
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5354
_journal_page_last               5366
_journal_paper_doi               10.1021/acs.joc.7b00729
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C50 H28 F6 O2'
_chemical_formula_weight         774.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   27.9369(5)
_cell_length_b                   20.0666(4)
_cell_length_c                   20.6827(4)
_cell_measurement_reflns_used    5760
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      74.6892
_cell_measurement_theta_min      3.4497
_cell_volume                     11594.7(4)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27924
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         10567
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+3.7657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                6980
_reflns_number_total             10567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b00729_si_002.cif
_cod_data_source_block           ic15578
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4032452.cif.
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4032452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
F1 F 0.7538(2) 0.55315(17) 0.0540(2) 0.188(2) Uani 1 1 d .
F2 F 0.70062(16) 0.56770(16) 0.1227(3) 0.182(2) Uani 1 1 d .
F3 F 0.77154(18) 0.56565(16) 0.1499(3) 0.178(2) Uani 1 1 d .
F4 F 0.5976(4) -0.1978(2) 0.3392(3) 0.306(4) Uani 1 1 d U
F5 F 0.6339(3) -0.1995(2) 0.2542(4) 0.247(3) Uani 1 1 d U
F6 F 0.5632(3) -0.2031(2) 0.2523(4) 0.244(3) Uani 1 1 d U
O1 O 0.77342(9) 0.22261(14) 0.14113(16) 0.0841(8) Uani 1 1 d .
O2 O 0.55118(12) 0.13689(16) 0.3109(2) 0.1153(14) Uani 1 1 d .
C1 C 0.69719(10) 0.22059(14) 0.18942(15) 0.0481(6) Uani 1 1 d .
C2 C 0.70372(11) 0.19584(16) 0.25188(15) 0.0535(7) Uani 1 1 d .
C3 C 0.74935(12) 0.19998(18) 0.29205(17) 0.0606(8) Uani 1 1 d .
H3A H 0.7754 0.2234 0.2700 0.073 Uiso 1 1 calc R
C4 C 0.76151(12) 0.12775(19) 0.30834(16) 0.0626(8) Uani 1 1 d .
C5 C 0.80320(13) 0.0945(2) 0.29230(19) 0.0742(10) Uani 1 1 d .
H5A H 0.8277 0.1165 0.2706 0.089 Uiso 1 1 calc R
C6 C 0.80784(16) 0.0279(2) 0.3091(2) 0.0834(12) Uani 1 1 d .
H6A H 0.8355 0.0049 0.2980 0.100 Uiso 1 1 calc R
C7 C 0.77223(18) -0.0044(2) 0.3419(3) 0.0922(14) Uani 1 1 d .
H7A H 0.7761 -0.0488 0.3534 0.111 Uiso 1 1 calc R
C8 C 0.73036(16) 0.0286(2) 0.3579(2) 0.0822(11) Uani 1 1 d .
H8A H 0.7060 0.0065 0.3799 0.099 Uiso 1 1 calc R
C9 C 0.72525(13) 0.09474(19) 0.34097(17) 0.0670(9) Uani 1 1 d .
C10 C 0.68117(12) 0.1383(2) 0.35125(17) 0.0660(9) Uani 1 1 d .
H10A H 0.6552 0.1149 0.3736 0.079 Uiso 1 1 calc R
C11 C 0.66705(11) 0.16190(16) 0.28353(16) 0.0550(7) Uani 1 1 d .
C12 C 0.62350(10) 0.15060(14) 0.25352(15) 0.0506(7) Uani 1 1 d .
C13 C 0.61655(10) 0.17517(14) 0.19086(15) 0.0490(6) Uani 1 1 d .
C14 C 0.57136(10) 0.16791(15) 0.15080(16) 0.0530(7) Uani 1 1 d .
H14A H 0.5461 0.1432 0.1732 0.064 Uiso 1 1 calc R
C15 C 0.55696(10) 0.23947(15) 0.13427(14) 0.0500(7) Uani 1 1 d .
C16 C 0.51453(11) 0.27007(18) 0.14932(16) 0.0596(8) Uani 1 1 d .
H16A H 0.4904 0.2469 0.1707 0.072 Uiso 1 1 calc R
C17 C 0.50830(12) 0.33615(19) 0.13206(18) 0.0668(9) Uani 1 1 d .
H17A H 0.4798 0.3577 0.1422 0.080 Uiso 1 1 calc R
C18 C 0.54372(13) 0.37017(17) 0.10022(16) 0.0637(8) Uani 1 1 d .
H18A H 0.5389 0.4145 0.0888 0.076 Uiso 1 1 calc R
C19 C 0.58656(12) 0.33955(16) 0.08484(15) 0.0551(7) Uani 1 1 d .
H19A H 0.6105 0.3628 0.0631 0.066 Uiso 1 1 calc R
C20 C 0.59314(10) 0.27417(15) 0.10225(14) 0.0481(6) Uani 1 1 d .
C21 C 0.63842(10) 0.23283(15) 0.09133(14) 0.0496(6) Uani 1 1 d .
H21A H 0.6637 0.2574 0.0687 0.060 Uiso 1 1 calc R
C22 C 0.65317(10) 0.21035(14) 0.15946(15) 0.0474(6) Uani 1 1 d .
C23 C 0.73440(12) 0.23323(19) 0.35552(18) 0.0652(9) Uani 1 1 d .
C24 C 0.75324(14) 0.2922(2) 0.3807(2) 0.0792(11) Uani 1 1 d .
H24A H 0.7769 0.3154 0.3585 0.095 Uiso 1 1 calc R
C25 C 0.73611(18) 0.3155(3) 0.4393(2) 0.0945(14) Uani 1 1 d .
H25A H 0.7485 0.3545 0.4569 0.113 Uiso 1 1 calc R
C26 C 0.7007(2) 0.2813(3) 0.4717(2) 0.0996(16) Uani 1 1 d .
H26A H 0.6898 0.2969 0.5114 0.119 Uiso 1 1 calc R
C27 C 0.68125(17) 0.2236(3) 0.4457(2) 0.0890(13) Uani 1 1 d .
H27A H 0.6569 0.2012 0.4673 0.107 Uiso 1 1 calc R
C28 C 0.69829(13) 0.1997(2) 0.38726(17) 0.0692(9) Uani 1 1 d .
C29 C 0.58649(12) 0.13537(16) 0.08753(17) 0.0597(8) Uani 1 1 d .
C30 C 0.56829(16) 0.0776(2) 0.0607(2) 0.0816(11) Uani 1 1 d .
H30A H 0.5443 0.0541 0.0819 0.098 Uiso 1 1 calc R
C31 C 0.5859(2) 0.0551(2) 0.0023(3) 0.1024(15) Uani 1 1 d .
H31A H 0.5735 0.0164 -0.0160 0.123 Uiso 1 1 calc R
C32 C 0.6215(2) 0.0894(2) -0.0291(2) 0.0968(14) Uani 1 1 d .
H32A H 0.6332 0.0737 -0.0683 0.116 Uiso 1 1 calc R
C33 C 0.64035(15) 0.1478(2) -0.0025(2) 0.0753(10) Uani 1 1 d .
H33A H 0.6643 0.1712 -0.0240 0.090 Uiso 1 1 calc R
C34 C 0.62286(12) 0.17028(16) 0.05592(16) 0.0565(7) Uani 1 1 d .
C35 C 0.73845(10) 0.25401(16) 0.15503(15) 0.0536(7) Uani 1 1 d .
C36 C 0.73665(11) 0.32750(16) 0.14269(15) 0.0529(7) Uani 1 1 d .
C37 C 0.70078(14) 0.36794(17) 0.16689(18) 0.0662(9) Uani 1 1 d .
H37A H 0.6759 0.3493 0.1906 0.079 Uiso 1 1 calc R
C38 C 0.70168(17) 0.43626(19) 0.1561(2) 0.0777(11) Uani 1 1 d .
H38A H 0.6773 0.4632 0.1721 0.093 Uiso 1 1 calc R
C39 C 0.73856(16) 0.46374(19) 0.1216(2) 0.0747(10) Uani 1 1 d .
C40 C 0.77420(16) 0.4239(2) 0.0963(2) 0.0851(12) Uani 1 1 d .
H40A H 0.7991 0.4429 0.0728 0.102 Uiso 1 1 calc R
C41 C 0.77297(13) 0.3558(2) 0.1061(2) 0.0729(10) Uani 1 1 d .
H41A H 0.7965 0.3289 0.0880 0.088 Uiso 1 1 calc R
C42 C 0.7410(2) 0.5373(2) 0.1121(3) 0.0965(14) Uani 1 1 d .
C43 C 0.58452(12) 0.11092(18) 0.28526(17) 0.0622(8) Uani 1 1 d .
C44 C 0.58812(12) 0.03690(18) 0.28326(17) 0.0631(8) Uani 1 1 d .
C45 C 0.62516(16) 0.0044(2) 0.2520(2) 0.0823(11) Uani 1 1 d .
H45A H 0.6485 0.0292 0.2307 0.099 Uiso 1 1 calc R
C46 C 0.6280(2) -0.0644(2) 0.2518(3) 0.1068(16) Uani 1 1 d .
H46A H 0.6533 -0.0856 0.2310 0.128 Uiso 1 1 calc R
C47 C 0.5940(3) -0.1008(2) 0.2816(3) 0.1047(16) Uani 1 1 d .
C48 C 0.5570(3) -0.0696(3) 0.3133(3) 0.129(2) Uani 1 1 d .
H48A H 0.5338 -0.0950 0.3341 0.155 Uiso 1 1 calc R
C49 C 0.55387(19) -0.0009(2) 0.3145(3) 0.0992(15) Uani 1 1 d .
H49A H 0.5288 0.0198 0.3363 0.119 Uiso 1 1 calc R
C50 C 0.5953(6) -0.1731(3) 0.2853(5) 0.204(4) Uani 1 1 d U
F7 F 0.60642(17) 0.88959(18) 0.0595(4) 0.247(4) Uani 1 1 d .
F8 F 0.5374(3) 0.8952(2) 0.0778(5) 0.294(5) Uani 1 1 d .
F9 F 0.5601(4) 0.8826(2) -0.0085(4) 0.273(5) Uani 1 1 d .
O3 O 0.57834(12) 0.55461(15) 0.13147(14) 0.0911(9) Uani 1 1 d .
C51 C 0.52735(9) 0.54000(13) 0.04185(13) 0.0417(6) Uani 1 1 d .
C52 C 0.47977(9) 0.52409(13) 0.05626(13) 0.0420(6) Uani 1 1 d .
C53 C 0.45144(10) 0.54751(15) 0.11522(14) 0.0487(6) Uani 1 1 d .
H53A H 0.4704 0.5753 0.1445 0.058 Uiso 1 1 calc R
C54 C 0.40782(10) 0.58354(16) 0.08816(14) 0.0526(7) Uani 1 1 d .
C55 C 0.39397(14) 0.64789(18) 0.10206(19) 0.0705(10) Uani 1 1 d .
H55A H 0.4129 0.6749 0.1282 0.085 Uiso 1 1 calc R
C56 C 0.35143(16) 0.6717(2) 0.0765(2) 0.0816(12) Uani 1 1 d .
H56A H 0.3421 0.7154 0.0848 0.098 Uiso 1 1 calc R
C57 C 0.54717(9) 0.51539(13) -0.01476(13) 0.0417(6) Uani 1 1 d .
C58 C 0.59881(9) 0.52586(15) -0.03843(14) 0.0467(6) Uani 1 1 d .
H58A H 0.6178 0.5538 -0.0093 0.056 Uiso 1 1 calc R
C59 C 0.61997(10) 0.45627(16) -0.04792(14) 0.0513(7) Uani 1 1 d .
C60 C 0.66278(12) 0.4332(2) -0.02415(17) 0.0673(9) Uani 1 1 d .
H60A H 0.6819 0.4604 0.0015 0.081 Uiso 1 1 calc R
C61 C 0.67707(15) 0.3687(3) -0.0389(2) 0.0864(14) Uani 1 1 d .
H61A H 0.7061 0.3527 -0.0233 0.104 Uiso 1 1 calc R
C62 C 0.43193(9) 0.48516(16) 0.14768(14) 0.0494(7) Uani 1 1 d .
C63 C 0.40502(9) 0.44556(15) 0.10627(14) 0.0478(6) Uani 1 1 d .
C64 C 0.38342(11) 0.38740(18) 0.12778(18) 0.0617(8) Uani 1 1 d .
H64A H 0.3658 0.3609 0.0996 0.074 Uiso 1 1 calc R
C65 C 0.38871(14) 0.3696(2) 0.1925(2) 0.0769(11) Uani 1 1 d .
H65A H 0.3747 0.3306 0.2077 0.092 Uiso 1 1 calc R
C66 C 0.41416(13) 0.4087(2) 0.23377(18) 0.0773(12) Uani 1 1 d .
H66A H 0.4170 0.3963 0.2769 0.093 Uiso 1 1 calc R
C67 C 0.43621(11) 0.4674(2) 0.21235(16) 0.0644(9) Uani 1 1 d .
H67A H 0.4534 0.4940 0.2409 0.077 Uiso 1 1 calc R
C68 C 0.55721(10) 0.58093(16) 0.08752(14) 0.0505(7) Uani 1 1 d .
C69 C 0.56002(11) 0.65425(17) 0.07684(15) 0.0549(7) Uani 1 1 d .
C70 C 0.59498(14) 0.6908(2) 0.1073(2) 0.0760(10) Uani 1 1 d .
H70A H 0.6170 0.6696 0.1341 0.091 Uiso 1 1 calc R
C71 C 0.59753(16) 0.7587(2) 0.0982(2) 0.0892(13) Uani 1 1 d .
H71A H 0.6213 0.7834 0.1186 0.107 Uiso 1 1 calc R
C72 C 0.56476(16) 0.7899(2) 0.0589(3) 0.0853(12) Uani 1 1 d .
C73 C 0.52993(18) 0.7543(2) 0.0284(3) 0.0984(15) Uani 1 1 d .
H73A H 0.5078 0.7757 0.0020 0.118 Uiso 1 1 calc R
C74 C 0.52767(16) 0.68625(19) 0.0370(2) 0.0820(12) Uani 1 1 d .
H74A H 0.5042 0.6617 0.0158 0.098 Uiso 1 1 calc R
C75 C 0.5677(2) 0.8634(2) 0.0505(4) 0.1141(19) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
C22 C1 C2 118.3(3) . .
C22 C1 C35 122.0(3) . .
C2 C1 C35 119.6(3) . .
C11 C2 C1 120.8(3) . .
C11 C2 C3 112.7(3) . .
C1 C2 C3 126.5(3) . .
C2 C3 C4 104.8(3) . .
C2 C3 C23 105.3(3) . .
C4 C3 C23 106.6(3) . .
C5 C4 C9 120.2(4) . .
C5 C4 C3 126.3(4) . .
C9 C4 C3 113.5(3) . .
C4 C5 C6 118.9(4) . .
C7 C6 C5 120.8(4) . .
C6 C7 C8 120.5(4) . .
C9 C8 C7 119.1(4) . .
C8 C9 C4 120.5(4) . .
C8 C9 C10 126.8(4) . .
C4 C9 C10 112.6(3) . .
C28 C10 C9 106.2(3) . .
C28 C10 C11 106.2(3) . .
C9 C10 C11 104.9(3) . .
C12 C11 C2 121.0(3) . .
C12 C11 C10 125.9(3) . .
C2 C11 C10 113.1(3) . .
C11 C12 C13 118.6(3) . .
C11 C12 C43 121.9(3) . .
C13 C12 C43 119.4(3) . .
C12 C13 C22 120.3(3) . .
C12 C13 C14 126.0(3) . .
C22 C13 C14 113.7(3) . .
C13 C14 C29 106.2(2) . .
C13 C14 C15 104.5(2) . .
C29 C14 C15 106.5(3) . .
C16 C15 C20 120.7(3) . .
C16 C15 C14 126.7(3) . .
C20 C15 C14 112.6(2) . .
C15 C16 C17 118.6(3) . .
C18 C17 C16 120.7(3) . .
C17 C18 C19 120.9(3) . .
C20 C19 C18 118.7(3) . .
C19 C20 C15 120.3(3) . .
C19 C20 C21 126.2(3) . .
C15 C20 C21 113.5(2) . .
C34 C21 C20 106.4(2) . .
C34 C21 C22 106.1(2) . .
C20 C21 C22 104.2(2) . .
C1 C22 C13 120.8(3) . .
C1 C22 C21 127.0(3) . .
C13 C22 C21 112.1(2) . .
C28 C23 C24 120.8(4) . .
C28 C23 C3 113.3(3) . .
C24 C23 C3 125.9(4) . .
C25 C24 C23 118.9(5) . .
C26 C25 C24 120.4(5) . .
C25 C26 C27 120.5(5) . .
C28 C27 C26 119.5(5) . .
C23 C28 C27 119.9(4) . .
C23 C28 C10 113.2(3) . .
C27 C28 C10 127.0(4) . .
C30 C29 C34 120.0(4) . .
C30 C29 C14 127.1(3) . .
C34 C29 C14 112.9(3) . .
C31 C30 C29 119.7(4) . .
C32 C31 C30 120.5(4) . .
C31 C32 C33 120.5(4) . .
C34 C33 C32 119.0(4) . .
C33 C34 C29 120.3(3) . .
C33 C34 C21 126.3(3) . .
C29 C34 C21 113.4(3) . .
O1 C35 C36 120.3(3) . .
O1 C35 C1 120.1(3) . .
C36 C35 C1 119.4(3) . .
C37 C36 C41 119.2(3) . .
C37 C36 C35 122.7(3) . .
C41 C36 C35 118.1(3) . .
C36 C37 C38 120.5(3) . .
C39 C38 C37 119.7(4) . .
C38 C39 C40 120.4(4) . .
C38 C39 C42 120.1(4) . .
C40 C39 C42 119.5(4) . .
C39 C40 C41 120.0(4) . .
C40 C41 C36 120.2(4) . .
F3 C42 F1 105.7(5) . .
F3 C42 F2 105.4(5) . .
F1 C42 F2 106.3(5) . .
F3 C42 C39 112.8(5) . .
F1 C42 C39 112.2(5) . .
F2 C42 C39 113.8(4) . .
O2 C43 C44 120.1(3) . .
O2 C43 C12 122.0(3) . .
C44 C43 C12 117.9(3) . .
C49 C44 C45 118.5(4) . .
C49 C44 C43 119.2(4) . .
C45 C44 C43 122.3(3) . .
C46 C45 C44 121.0(4) . .
C47 C46 C45 119.9(5) . .
C46 C47 C48 120.2(5) . .
C46 C47 C50 123.1(9) . .
C48 C47 C50 116.6(8) . .
C47 C48 C49 120.7(5) . .
C48 C49 C44 119.7(5) . .
F4 C50 F6 109.4(10) . .
F4 C50 F5 103.4(12) . .
F6 C50 F5 96.8(8) . .
F4 C50 C47 117.1(8) . .
F6 C50 C47 115.2(11) . .
F5 C50 C47 112.6(10) . .
C57 C51 C52 118.6(2) . .
C57 C51 C68 120.2(2) . .
C52 C51 C68 121.2(2) . .
C57 C52 C51 120.9(2) 5_665 .
C57 C52 C53 112.8(2) 5_665 .
C51 C52 C53 126.3(2) . .
C62 C53 C54 105.4(2) . .
C62 C53 C52 106.6(2) . .
C54 C53 C52 105.5(2) . .
C55 C54 C59 120.4(3) . 5_665
C55 C54 C53 126.3(3) . .
C59 C54 C53 113.2(3) 5_665 .
C54 C55 C56 119.0(4) . .
C61 C56 C55 120.5(4) 5_665 .
C51 C57 C52 120.6(2) . 5_665
C51 C57 C58 126.5(2) . .
C52 C57 C58 112.9(2) 5_665 .
C63 C58 C59 104.7(2) 5_665 .
C63 C58 C57 106.2(2) 5_665 .
C59 C58 C57 106.2(2) . .
C60 C59 C54 120.4(3) . 5_665
C60 C59 C58 126.8(3) . .
C54 C59 C58 112.7(2) 5_665 .
C59 C60 C61 119.1(4) . .
C56 C61 C60 120.5(4) 5_665 .
C63 C62 C67 119.6(3) . .
C63 C62 C53 113.1(2) . .
C67 C62 C53 127.2(3) . .
C64 C63 C62 121.3(3) . .
C64 C63 C58 125.7(3) . 5_665
C62 C63 C58 113.0(3) . 5_665
C63 C64 C65 118.5(4) . .
C66 C65 C64 120.7(4) . .
C65 C66 C67 121.1(3) . .
C62 C67 C66 118.8(4) . .
O3 C68 C69 121.2(3) . .
O3 C68 C51 120.4(3) . .
C69 C68 C51 118.4(3) . .
C70 C69 C74 119.4(3) . .
C70 C69 C68 119.7(3) . .
C74 C69 C68 120.9(3) . .
C69 C70 C71 120.1(4) . .
C72 C71 C70 119.7(4) . .
C73 C72 C71 120.7(4) . .
C73 C72 C75 120.4(5) . .
C71 C72 C75 118.9(5) . .
C72 C73 C74 119.5(4) . .
C73 C74 C69 120.5(4) . .
F8 C75 F7 109.0(7) . .
F8 C75 F9 99.7(7) . .
F7 C75 F9 99.3(7) . .
F8 C75 C72 115.7(6) . .
F7 C75 C72 117.4(6) . .
F9 C75 C72 113.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C42 1.294(7) .
F2 C42 1.300(7) .
F3 C42 1.290(6) .
F4 C50 1.221(11) .
F5 C50 1.362(15) .
F6 C50 1.279(14) .
O1 C35 1.198(4) .
O2 C43 1.192(4) .
C1 C22 1.392(4) .
C1 C2 1.396(4) .
C1 C35 1.511(4) .
C2 C11 1.394(4) .
C2 C3 1.524(4) .
C3 C4 1.526(5) .
C3 C23 1.530(5) .
C4 C5 1.382(5) .
C4 C9 1.386(5) .
C5 C6 1.389(6) .
C6 C7 1.366(7) .
C7 C8 1.385(6) .
C8 C9 1.380(6) .
C9 C10 1.525(5) .
C10 C28 1.518(6) .
C10 C11 1.530(4) .
C11 C12 1.385(4) .
C12 C13 1.400(4) .
C12 C43 1.500(4) .
C13 C22 1.402(4) .
C13 C14 1.517(4) .
C14 C29 1.522(5) .
C14 C15 1.530(4) .
C15 C16 1.371(4) .
C15 C20 1.395(4) .
C16 C17 1.384(5) .
C17 C18 1.371(5) .
C18 C19 1.382(5) .
C19 C20 1.373(4) .
C20 C21 1.530(4) .
C21 C34 1.517(5) .
C21 C22 1.536(4) .
C23 C28 1.379(5) .
C23 C24 1.396(6) .
C24 C25 1.385(7) .
C25 C26 1.378(8) .
C26 C27 1.388(7) .
C27 C28 1.385(6) .
C29 C30 1.381(5) .
C29 C34 1.397(5) .
C30 C31 1.380(7) .
C31 C32 1.374(7) .
C32 C33 1.396(6) .
C33 C34 1.380(5) .
C35 C36 1.497(4) .
C36 C37 1.383(5) .
C36 C41 1.388(5) .
C37 C38 1.389(5) .
C38 C39 1.369(6) .
C39 C40 1.380(6) .
C39 C42 1.491(6) .
C40 C41 1.381(6) .
C43 C44 1.489(5) .
C44 C49 1.382(5) .
C44 C45 1.384(6) .
C45 C46 1.383(6) .
C46 C47 1.347(8) .
C47 C48 1.374(9) .
C47 C50 1.453(8) .
C48 C49 1.381(8) .
F7 C75 1.216(7) .
F8 C75 1.200(8) .
F9 C75 1.297(9) .
O3 C68 1.206(4) .
C51 C57 1.386(4) .
C51 C52 1.399(4) .
C51 C68 1.504(4) .
C52 C57 1.389(4) 5_665
C52 C53 1.528(4) .
C53 C62 1.521(4) .
C53 C54 1.524(4) .
C54 C55 1.378(5) .
C54 C59 1.390(5) 5_665
C55 C56 1.386(6) .
C56 C61 1.377(7) 5_665
C57 C52 1.389(4) 5_665
C57 C58 1.538(4) .
C58 C63 1.519(4) 5_665
C58 C59 1.529(4) .
C59 C60 1.374(4) .
C59 C54 1.390(5) 5_665
C60 C61 1.388(6) .
C61 C56 1.377(7) 5_665
C62 C63 1.389(4) .
C62 C67 1.389(4) .
C63 C64 1.387(5) .
C63 C58 1.519(4) 5_665
C64 C65 1.394(5) .
C65 C66 1.360(6) .
C66 C67 1.400(6) .
C68 C69 1.490(5) .
C69 C70 1.374(5) .
C69 C74 1.381(5) .
C70 C71 1.378(6) .
C71 C72 1.375(7) .
C72 C73 1.362(6) .
C72 C75 1.488(6) .
C73 C74 1.378(6) .
