#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:28:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180140 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/37/7103798.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_7103798
loop_
_publ_author_name
'Jin Liu'
'Elisia M. Murray'
'Young Junior,Victor G. '
_publ_section_title
;
ð Stacking interactions in some crystalline cisoid 
E,E-1,4-diaryl-1,3-butadienes
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b301578e
_journal_year                    2003
_chemical_formula_moiety         '(C21 H10 F10) (C21 H20)'
_chemical_formula_sum            'C42 H30 F10'
_chemical_formula_weight         724.66
_chemical_name_common            02304aaa
_chemical_name_systematic
; 
? 
;
_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
_cell_angle_alpha                103.043(5)
_cell_angle_beta                 90.336(5)
_cell_angle_gamma                113.064(5)
_cell_formula_units_Z            2
_cell_length_a                   10.550(3)
_cell_length_b                   12.981(3)
_cell_length_c                   13.366(3)
_cell_measurement_reflns_used    3239
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.50
_cell_volume                     1631.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20077
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                3884
_reflns_number_total             5744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301578e.txt
_cod_data_source_block           02304aaa
_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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103798
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
C1 C 0.7343(2) 0.58892(19) 0.39388(16) 0.0298(5) Uani 1 1 d . . .
C2 C 0.6126(2) 0.48530(19) 0.33646(16) 0.0297(5) Uani 1 1 d . . .
C3 C 0.5181(3) 0.53252(19) 0.29592(17) 0.0341(6) Uani 1 1 d . . .
H3A H 0.4491 0.4782 0.2362 0.041 Uiso 1 1 calc R . .
C4 C 0.4563(3) 0.5843(2) 0.38825(17) 0.0375(6) Uani 1 1 d . . .
H4A H 0.4179 0.5295 0.4322 0.045 Uiso 1 1 calc R . .
H4B H 0.3826 0.6052 0.3647 0.045 Uiso 1 1 calc R . .
C5 C 0.5833(3) 0.6935(2) 0.44706(18) 0.0390(6) Uani 1 1 d . . .
H5A H 0.5681 0.7646 0.4500 0.047 Uiso 1 1 calc R . .
H5B H 0.6024 0.6892 0.5183 0.047 Uiso 1 1 calc R . .
C6 C 0.7028(3) 0.6909(2) 0.38228(17) 0.0340(6) Uani 1 1 d . . .
H6A H 0.7852 0.7662 0.3934 0.041 Uiso 1 1 calc R . .
C7 C 0.6259(3) 0.64281(19) 0.27242(17) 0.0378(6) Uani 1 1 d . . .
H7A H 0.5839 0.6930 0.2538 0.045 Uiso 1 1 calc R . .
H7B H 0.6847 0.6263 0.2190 0.045 Uiso 1 1 calc R . .
C8 C 0.8479(3) 0.58908(19) 0.43910(16) 0.0325(6) Uani 1 1 d . . .
H8A H 0.8475 0.5150 0.4353 0.039 Uiso 1 1 calc R . .
C9 C 0.9733(3) 0.68790(19) 0.49393(17) 0.0309(6) Uani 1 1 d . . .
C10 C 0.9707(3) 0.7914(2) 0.55229(17) 0.0378(6) Uani 1 1 d . . .
H10A H 0.8850 0.7991 0.5578 0.045 Uiso 1 1 calc R . .
C11 C 1.0913(3) 0.8821(2) 0.60185(19) 0.0449(7) Uani 1 1 d . . .
H11A H 1.0874 0.9513 0.6413 0.054 Uiso 1 1 calc R . .
C12 C 1.2170(3) 0.8735(2) 0.59481(19) 0.0444(7) Uani 1 1 d . . .
H12A H 1.2997 0.9367 0.6281 0.053 Uiso 1 1 calc R . .
C13 C 1.2214(3) 0.7716(2) 0.53857(18) 0.0399(6) Uani 1 1 d . . .
H13A H 1.3076 0.7646 0.5338 0.048 Uiso 1 1 calc R . .
C14 C 1.1011(3) 0.6800(2) 0.48929(17) 0.0345(6) Uani 1 1 d . . .
H14A H 1.1057 0.6103 0.4516 0.041 Uiso 1 1 calc R . .
C15 C 0.5979(2) 0.37503(19) 0.32060(16) 0.0333(6) Uani 1 1 d . . .
H15A H 0.6726 0.3637 0.3493 0.040 Uiso 1 1 calc R . .
C16 C 0.4806(2) 0.26948(19) 0.26431(17) 0.0320(6) Uani 1 1 d . . .
C17 C 0.3439(3) 0.2585(2) 0.26340(18) 0.0380(6) Uani 1 1 d . . .
H17A H 0.3238 0.3213 0.2997 0.046 Uiso 1 1 calc R . .
C18 C 0.2371(3) 0.1571(2) 0.21016(19) 0.0433(7) Uani 1 1 d . . .
H18A H 0.1442 0.1507 0.2109 0.052 Uiso 1 1 calc R . .
C19 C 0.2640(3) 0.0650(2) 0.15596(19) 0.0438(7) Uani 1 1 d . . .
H19A H 0.1905 -0.0038 0.1184 0.053 Uiso 1 1 calc R . .
C20 C 0.3989(3) 0.0740(2) 0.15692(19) 0.0438(7) Uani 1 1 d . . .
H20A H 0.4182 0.0110 0.1200 0.053 Uiso 1 1 calc R . .
C21 C 0.5059(3) 0.17422(19) 0.21134(18) 0.0376(6) Uani 1 1 d . . .
H21A H 0.5980 0.1787 0.2129 0.045 Uiso 1 1 calc R . .
C22 C 0.1340(2) 0.40343(18) 0.10724(16) 0.0269(5) Uani 1 1 d . . .
C23 C 0.1186(2) 0.51112(18) 0.16148(16) 0.0280(5) Uani 1 1 d . . .
C24 C -0.0126(2) 0.46965(19) 0.21353(17) 0.0325(6) Uani 1 1 d . . .
H24A H -0.0229 0.5290 0.2713 0.039 Uiso 1 1 calc R . .
C25 C -0.1361(2) 0.40705(19) 0.12784(17) 0.0353(6) Uani 1 1 d . . .
H25A H -0.1302 0.4541 0.0778 0.042 Uiso 1 1 calc R . .
H25B H -0.2255 0.3903 0.1577 0.042 Uiso 1 1 calc R . .
C26 C -0.1203(2) 0.29360(19) 0.07561(18) 0.0359(6) Uani 1 1 d . . .
H26A H -0.2006 0.2249 0.0840 0.043 Uiso 1 1 calc R . .
H26B H -0.1105 0.2873 0.0011 0.043 Uiso 1 1 calc R . .
C27 C 0.0139(2) 0.30650(19) 0.13455(17) 0.0318(6) Uani 1 1 d . . .
H27A H 0.0268 0.2330 0.1280 0.038 Uiso 1 1 calc R . .
C28 C -0.0004(3) 0.36611(19) 0.24478(17) 0.0374(6) Uani 1 1 d . . .
H28A H 0.0827 0.3893 0.2935 0.045 Uiso 1 1 calc R . .
H28B H -0.0845 0.3193 0.2727 0.045 Uiso 1 1 calc R . .
C29 C 0.2383(2) 0.39882(18) 0.05223(16) 0.0288(5) Uani 1 1 d . . .
H29A H 0.3040 0.4708 0.0442 0.035 Uiso 1 1 calc R . .
C30 C 0.2640(2) 0.29636(18) 0.00259(16) 0.0274(5) Uani 1 1 d . . .
C31 C 0.1633(2) 0.18884(19) -0.04917(17) 0.0302(6) Uani 1 1 d . . .
F31 F 0.02956(13) 0.17313(10) -0.05928(10) 0.0389(3) Uani 1 1 d . . .
C32 C 0.1937(3) 0.09666(19) -0.09322(17) 0.0344(6) Uani 1 1 d . . .
F32 F 0.09087(16) -0.00615(11) -0.13988(11) 0.0540(4) Uani 1 1 d . . .
C33 C 0.3273(3) 0.1063(2) -0.08952(18) 0.0385(6) Uani 1 1 d . . .
F33 F 0.35705(17) 0.01532(12) -0.13104(12) 0.0591(5) Uani 1 1 d . . .
C34 C 0.4321(2) 0.2112(2) -0.04044(18) 0.0329(6) Uani 1 1 d . . .
F34 F 0.56323(14) 0.22159(11) -0.03499(11) 0.0453(4) Uani 1 1 d . . .
C35 C 0.3991(2) 0.30259(19) 0.00334(17) 0.0295(5) Uani 1 1 d . . .
F35 F 0.50452(14) 0.40348(10) 0.05067(10) 0.0390(3) Uani 1 1 d . . .
C36 C 0.2092(2) 0.61965(18) 0.16888(17) 0.0309(6) Uani 1 1 d . . .
H36A H 0.2879 0.6286 0.1319 0.037 Uiso 1 1 calc R . .
C37 C 0.2008(2) 0.72678(18) 0.22786(17) 0.0302(6) Uani 1 1 d . . .
F38 F -0.03789(14) 0.66899(10) 0.17641(10) 0.0407(4) Uani 1 1 d . . .
C38 C 0.0810(3) 0.74730(18) 0.23336(17) 0.0311(6) Uani 1 1 d . . .
F39 F -0.04026(15) 0.86502(11) 0.29076(11) 0.0467(4) Uani 1 1 d . . .
C39 C 0.0777(3) 0.8482(2) 0.29158(18) 0.0340(6) Uani 1 1 d . . .
F40 F 0.19261(17) 1.03086(11) 0.40706(10) 0.0505(4) Uani 1 1 d . . .
C40 C 0.1959(3) 0.93297(19) 0.34914(18) 0.0354(6) Uani 1 1 d . . .
F41 F 0.43399(17) 1.00161(11) 0.39896(11) 0.0545(4) Uani 1 1 d . . .
C41 C 0.3174(3) 0.91818(19) 0.34433(18) 0.0355(6) Uani 1 1 d . . .
C42 C 0.3190(2) 0.81772(19) 0.28404(18) 0.0325(6) Uani 1 1 d . . .
F42 F 0.44069(15) 0.80713(11) 0.28121(11) 0.0472(4) 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 0.0033 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'
F F 0.0171 0.0103 '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
C8 C1 C2 126.3(2) . . ?
C8 C1 C6 129.2(2) . . ?
C2 C1 C6 104.42(19) . . ?
C15 C2 C1 125.8(2) . . ?
C15 C2 C3 128.9(2) . . ?
C1 C2 C3 105.13(18) . . ?
C2 C3 C7 100.37(19) . . ?
C2 C3 C4 108.20(18) . . ?
C7 C3 C4 101.21(18) . . ?
C2 C3 H3A 115.1 . . ?
C7 C3 H3A 115.1 . . ?
C4 C3 H3A 115.1 . . ?
C3 C4 C5 102.97(19) . . ?
C3 C4 H4A 111.2 . . ?
C5 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
C5 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C6 C5 C4 103.56(19) . . ?
C6 C5 H5A 111.0 . . ?
C4 C5 H5A 111.0 . . ?
C6 C5 H5B 111.0 . . ?
C4 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C1 C6 C5 108.13(18) . . ?
C1 C6 C7 100.39(18) . . ?
C5 C6 C7 100.7(2) . . ?
C1 C6 H6A 115.2 . . ?
C5 C6 H6A 115.2 . . ?
C7 C6 H6A 115.2 . . ?
C3 C7 C6 94.43(17) . . ?
C3 C7 H7A 112.8 . . ?
C6 C7 H7A 112.8 . . ?
C3 C7 H7B 112.8 . . ?
C6 C7 H7B 112.8 . . ?
H7A C7 H7B 110.3 . . ?
C1 C8 C9 129.1(2) . . ?
C1 C8 H8A 115.4 . . ?
C9 C8 H8A 115.4 . . ?
C14 C9 C10 117.6(2) . . ?
C14 C9 C8 119.6(2) . . ?
C10 C9 C8 122.9(2) . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C9 121.2(2) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
C2 C15 C16 128.2(2) . . ?
C2 C15 H15A 115.9 . . ?
C16 C15 H15A 115.9 . . ?
C17 C16 C21 118.0(2) . . ?
C17 C16 C15 122.8(2) . . ?
C21 C16 C15 119.2(2) . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C16 120.9(2) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
C29 C22 C23 125.6(2) . . ?
C29 C22 C27 129.4(2) . . ?
C23 C22 C27 104.83(19) . . ?
C36 C23 C22 126.4(2) . . ?
C36 C23 C24 128.5(2) . . ?
C22 C23 C24 104.79(18) . . ?
C23 C24 C28 99.84(19) . . ?
C23 C24 C25 107.71(18) . . ?
C28 C24 C25 101.23(18) . . ?
C23 C24 H24A 115.4 . . ?
C28 C24 H24A 115.4 . . ?
C25 C24 H24A 115.4 . . ?
C24 C25 C26 103.63(19) . . ?
C24 C25 H25A 111.0 . . ?
C26 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C27 C26 C25 102.95(18) . . ?
C27 C26 H26A 111.2 . . ?
C25 C26 H26A 111.2 . . ?
C27 C26 H26B 111.2 . . ?
C25 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
C22 C27 C28 100.66(18) . . ?
C22 C27 C26 108.01(18) . . ?
C28 C27 C26 100.9(2) . . ?
C22 C27 H27A 115.1 . . ?
C28 C27 H27A 115.1 . . ?
C26 C27 H27A 115.1 . . ?
C27 C28 C24 94.56(17) . . ?
C27 C28 H28A 112.8 . . ?
C24 C28 H28A 112.8 . . ?
C27 C28 H28B 112.8 . . ?
C24 C28 H28B 112.8 . . ?
H28A C28 H28B 110.3 . . ?
C22 C29 C30 128.2(2) . . ?
C22 C29 H29A 115.9 . . ?
C30 C29 H29A 115.9 . . ?
C35 C30 C31 114.2(2) . . ?
C35 C30 C29 120.0(2) . . ?
C31 C30 C29 125.8(2) . . ?
F31 C31 C32 117.0(2) . . ?
F31 C31 C30 120.0(2) . . ?
C32 C31 C30 123.0(2) . . ?
F32 C32 C33 119.2(2) . . ?
F32 C32 C31 120.1(2) . . ?
C33 C32 C31 120.7(2) . . ?
F33 C33 C32 120.8(2) . . ?
F33 C33 C34 120.2(2) . . ?
C32 C33 C34 119.0(2) . . ?
F34 C34 C35 121.1(2) . . ?
F34 C34 C33 119.7(2) . . ?
C35 C34 C33 119.2(2) . . ?
F35 C35 C34 117.3(2) . . ?
F35 C35 C30 118.9(2) . . ?
C34 C35 C30 123.8(2) . . ?
C23 C36 C37 127.3(2) . . ?
C23 C36 H36A 116.3 . . ?
C37 C36 H36A 116.3 . . ?
C38 C37 C42 114.7(2) . . ?
C38 C37 C36 125.1(2) . . ?
C42 C37 C36 120.2(2) . . ?
F38 C38 C39 116.9(2) . . ?
F38 C38 C37 120.2(2) . . ?
C39 C38 C37 122.9(2) . . ?
F39 C39 C40 119.8(2) . . ?
F39 C39 C38 120.2(2) . . ?
C40 C39 C38 120.0(2) . . ?
F40 C40 C41 120.5(2) . . ?
F40 C40 C39 120.1(2) . . ?
C41 C40 C39 119.4(2) . . ?
F41 C41 C40 119.8(2) . . ?
F41 C41 C42 120.6(2) . . ?
C40 C41 C42 119.7(2) . . ?
F42 C42 C41 117.7(2) . . ?
F42 C42 C37 119.1(2) . . ?
C41 C42 C37 123.2(2) . . ?
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 C8 1.338(3) . ?
C1 C2 1.489(3) . ?
C1 C6 1.524(3) . ?
C2 C15 1.344(3) . ?
C2 C3 1.512(3) . ?
C3 C7 1.541(3) . ?
C3 C4 1.542(3) . ?
C3 H3A 1.0000 . ?
C4 C5 1.556(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.541(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.543(3) . ?
C6 H6A 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.473(3) . ?
C8 H8A 0.9500 . ?
C9 C14 1.392(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.382(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.375(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.473(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.392(3) . ?
C16 C21 1.403(3) . ?
C17 C18 1.384(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C29 1.340(3) . ?
C22 C23 1.493(3) . ?
C22 C27 1.512(3) . ?
C23 C36 1.338(3) . ?
C23 C24 1.512(3) . ?
C24 C28 1.545(3) . ?
C24 C25 1.550(3) . ?
C24 H24A 1.0000 . ?
C25 C26 1.554(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.548(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.540(3) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.472(3) . ?
C29 H29A 0.9500 . ?
C30 C35 1.395(3) . ?
C30 C31 1.396(3) . ?
C31 F31 1.345(3) . ?
C31 C32 1.366(3) . ?
C32 F32 1.352(3) . ?
C32 C33 1.365(4) . ?
C33 F33 1.341(3) . ?
C33 C34 1.384(3) . ?
C34 F34 1.336(3) . ?
C34 C35 1.373(3) . ?
C35 F35 1.352(2) . ?
C36 C37 1.472(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.389(3) . ?
C37 C42 1.396(3) . ?
F38 C38 1.351(3) . ?
C38 C39 1.377(3) . ?
F39 C39 1.345(3) . ?
C39 C40 1.375(3) . ?
F40 C40 1.344(3) . ?
C40 C41 1.368(4) . ?
F41 C41 1.345(3) . ?
C41 C42 1.376(3) . ?
C42 F42 1.344(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
C8 C1 C2 C15 -0.3(4) . . . . ?
C6 C1 C2 C15 176.1(2) . . . . ?
C8 C1 C2 C3 -176.7(2) . . . . ?
C6 C1 C2 C3 -0.4(2) . . . . ?
C15 C2 C3 C7 -141.0(2) . . . . ?
C1 C2 C3 C7 35.3(2) . . . . ?
C15 C2 C3 C4 113.4(3) . . . . ?
C1 C2 C3 C4 -70.3(2) . . . . ?
C2 C3 C4 C5 69.8(2) . . . . ?
C7 C3 C4 C5 -35.2(2) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C8 C1 C6 C5 -113.4(3) . . . . ?
C2 C1 C6 C5 70.4(2) . . . . ?
C8 C1 C6 C7 141.6(2) . . . . ?
C2 C1 C6 C7 -34.6(2) . . . . ?
C4 C5 C6 C1 -68.8(2) . . . . ?
C4 C5 C6 C7 35.9(2) . . . . ?
C2 C3 C7 C6 -54.7(2) . . . . ?
C4 C3 C7 C6 56.4(2) . . . . ?
C1 C6 C7 C3 54.4(2) . . . . ?
C5 C6 C7 C3 -56.5(2) . . . . ?
C2 C1 C8 C9 177.8(2) . . . . ?
C6 C1 C8 C9 2.4(4) . . . . ?
C1 C8 C9 C14 -147.0(3) . . . . ?
C1 C8 C9 C10 33.4(4) . . . . ?
C14 C9 C10 C11 0.9(3) . . . . ?
C8 C9 C10 C11 -179.6(2) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C9 0.7(4) . . . . ?
C10 C9 C14 C13 -1.4(3) . . . . ?
C8 C9 C14 C13 179.1(2) . . . . ?
C1 C2 C15 C16 -179.8(2) . . . . ?
C3 C2 C15 C16 -4.2(4) . . . . ?
C2 C15 C16 C17 -33.8(4) . . . . ?
C2 C15 C16 C21 148.0(2) . . . . ?
C21 C16 C17 C18 -1.1(3) . . . . ?
C15 C16 C17 C18 -179.4(2) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C17 C18 C19 C20 1.3(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C16 -1.6(4) . . . . ?
C17 C16 C21 C20 2.2(3) . . . . ?
C15 C16 C21 C20 -179.5(2) . . . . ?
C29 C22 C23 C36 -4.0(4) . . . . ?
C27 C22 C23 C36 172.5(2) . . . . ?
C29 C22 C23 C24 -178.6(2) . . . . ?
C27 C22 C23 C24 -2.1(2) . . . . ?
C36 C23 C24 C28 -137.9(2) . . . . ?
C22 C23 C24 C28 36.5(2) . . . . ?
C36 C23 C24 C25 116.8(2) . . . . ?
C22 C23 C24 C25 -68.7(2) . . . . ?
C23 C24 C25 C26 70.8(2) . . . . ?
C28 C24 C25 C26 -33.5(2) . . . . ?
C24 C25 C26 C27 -2.2(2) . . . . ?
C29 C22 C27 C28 143.0(2) . . . . ?
C23 C22 C27 C28 -33.3(2) . . . . ?
C29 C22 C27 C26 -111.6(3) . . . . ?
C23 C22 C27 C26 72.0(2) . . . . ?
C25 C26 C27 C22 -67.9(2) . . . . ?
C25 C26 C27 C28 37.2(2) . . . . ?
C22 C27 C28 C24 54.0(2) . . . . ?
C26 C27 C28 C24 -56.9(2) . . . . ?
C23 C24 C28 C27 -55.2(2) . . . . ?
C25 C24 C28 C27 55.3(2) . . . . ?
C23 C22 C29 C30 175.8(2) . . . . ?
C27 C22 C29 C30 0.2(4) . . . . ?
C22 C29 C30 C35 -141.5(2) . . . . ?
C22 C29 C30 C31 39.7(4) . . . . ?
C35 C30 C31 F31 -177.10(19) . . . . ?
C29 C30 C31 F31 1.8(3) . . . . ?
C35 C30 C31 C32 1.5(3) . . . . ?
C29 C30 C31 C32 -179.6(2) . . . . ?
F31 C31 C32 F32 -3.1(3) . . . . ?
C30 C31 C32 F32 178.21(19) . . . . ?
F31 C31 C32 C33 177.8(2) . . . . ?
C30 C31 C32 C33 -0.8(4) . . . . ?
F32 C32 C33 F33 -0.3(4) . . . . ?
C31 C32 C33 F33 178.7(2) . . . . ?
F32 C32 C33 C34 -179.1(2) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
F33 C33 C34 F34 0.3(3) . . . . ?
C32 C33 C34 F34 179.1(2) . . . . ?
F33 C33 C34 C35 -178.7(2) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
F34 C34 C35 F35 0.9(3) . . . . ?
C33 C34 C35 F35 179.91(19) . . . . ?
F34 C34 C35 C30 -178.3(2) . . . . ?
C33 C34 C35 C30 0.7(4) . . . . ?
C31 C30 C35 F35 179.35(17) . . . . ?
C29 C30 C35 F35 0.4(3) . . . . ?
C31 C30 C35 C34 -1.4(3) . . . . ?
C29 C30 C35 C34 179.6(2) . . . . ?
C22 C23 C36 C37 -175.4(2) . . . . ?
C24 C23 C36 C37 -2.1(4) . . . . ?
C23 C36 C37 C38 -41.6(3) . . . . ?
C23 C36 C37 C42 138.4(2) . . . . ?
C42 C37 C38 F38 175.31(18) . . . . ?
C36 C37 C38 F38 -4.7(3) . . . . ?
C42 C37 C38 C39 -1.5(3) . . . . ?
C36 C37 C38 C39 178.5(2) . . . . ?
F38 C38 C39 F39 0.5(3) . . . . ?
C37 C38 C39 F39 177.4(2) . . . . ?
F38 C38 C39 C40 -178.20(19) . . . . ?
C37 C38 C39 C40 -1.3(3) . . . . ?
F39 C39 C40 F40 2.2(3) . . . . ?
C38 C39 C40 F40 -179.16(19) . . . . ?
F39 C39 C40 C41 -175.8(2) . . . . ?
C38 C39 C40 C41 2.8(3) . . . . ?
F40 C40 C41 F41 0.8(3) . . . . ?
C39 C40 C41 F41 178.82(19) . . . . ?
F40 C40 C41 C42 -179.54(19) . . . . ?
C39 C40 C41 C42 -1.5(4) . . . . ?
F41 C41 C42 F42 -0.7(3) . . . . ?
C40 C41 C42 F42 179.7(2) . . . . ?
F41 C41 C42 C37 178.2(2) . . . . ?
C40 C41 C42 C37 -1.4(4) . . . . ?
C38 C37 C42 F42 -178.24(19) . . . . ?
C36 C37 C42 F42 1.7(3) . . . . ?
C38 C37 C42 C41 2.9(3) . . . . ?
C36 C37 C42 C41 -177.1(2) . . . . ?
