#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:36:22 +0300 (Mon, 04 May 2020) $
#$Revision: 251457 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134682.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_4134682
loop_
_publ_author_name
'Xie, Weilong'
'Heo, Joon'
'Kim, Dongwook'
'Chang, Sukbok'
_publ_section_title
;
 Copper-Catalyzed Direct C-H Alkylation of Polyfluoroarenes by Using
 Hydrocarbons as an Alkylating Source.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7487
_journal_page_last               7496
_journal_paper_doi               10.1021/jacs.0c00169
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C25 H18 F4 O'
_chemical_formula_weight         410.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                109.11(3)
_cell_angle_beta                 102.30(3)
_cell_angle_gamma                96.78(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7180(19)
_cell_length_b                   10.430(2)
_cell_length_c                   10.479(2)
_cell_measurement_reflns_used    19077
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     960.1(4)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'PAL BL2D-SMDC Program'
_computing_data_reduction        HKL3000sm
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12456
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.452
_diffrn_reflns_theta_min         2.079
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6364
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0922P)²+0.1347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4801
_reflns_number_total             6364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Prod-19.cif
_cod_data_source_block           PO19033_002
_cod_depositor_comments
'Adding full bibliography for 4134682--4134685.cif.'
_cod_database_code               4134682
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_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_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
O1 O 0.51966(10) 0.25422(9) 0.21801(11) 0.0457(2) Uani 1 1 d . . . . .
C2 C 0.72118(13) 0.38445(12) 0.42220(14) 0.0400(3) Uani 1 1 d . . . . .
H2 H 0.761422 0.304464 0.414821 0.048 Uiso 1 1 calc R U . . .
C3 C 0.59711(13) 0.37670(12) 0.32803(14) 0.0382(2) Uani 1 1 d . . . . .
C4 C 0.53370(14) 0.49285(12) 0.33452(15) 0.0405(3) Uani 1 1 d . . . . .
H4 H 0.446262 0.484228 0.268200 0.049 Uiso 1 1 calc R U . . .
C5 C 0.60006(14) 0.61789(12) 0.43769(15) 0.0418(3) Uani 1 1 d . . . . .
H5 H 0.558393 0.696640 0.442037 0.050 Uiso 1 1 calc R U . . .
C6 C 0.73012(14) 0.63250(12) 0.53861(15) 0.0402(3) Uani 1 1 d . . . . .
C7 C 0.79024(13) 0.51360(12) 0.53199(14) 0.0395(3) Uani 1 1 d . . . . .
C8 C 0.91826(14) 0.52670(14) 0.63441(16) 0.0475(3) Uani 1 1 d . . . . .
H8 H 0.959140 0.447697 0.631140 0.057 Uiso 1 1 calc R U . . .
C9 C 0.98335(15) 0.65233(16) 0.73794(17) 0.0522(3) Uani 1 1 d . . . . .
H9 H 1.068505 0.659613 0.806471 0.063 Uiso 1 1 calc R U . . .
C10 C 0.92509(16) 0.77076(15) 0.74362(17) 0.0514(3) Uani 1 1 d . . . . .
H10 H 0.971839 0.857684 0.815092 0.062 Uiso 1 1 calc R U . . .
C11 C 0.80151(16) 0.76122(13) 0.64674(17) 0.0473(3) Uani 1 1 d . . . . .
H11 H 0.762897 0.841736 0.651808 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5833(10) 0.1383(9) 0.1902(11) 0.0360(16) Uani 0.674(7) 1 d . . P A 1
C13 C 0.6642(5) 0.1162(5) 0.0987(5) 0.0339(7) Uani 0.674(7) 1 d . . P A 1
C14 C 0.7187(3) -0.0004(4) 0.0682(4) 0.0361(6) Uani 0.674(7) 1 d . . P A 1
C15 C 0.6987(3) -0.1018(3) 0.1252(4) 0.0356(6) Uani 0.674(7) 1 d . . P A 1
C16 C 0.6167(7) -0.0753(6) 0.2215(7) 0.0402(9) Uani 0.674(7) 1 d . . P A 1
C17 C 0.5622(8) 0.0458(7) 0.2554(8) 0.0417(14) Uani 0.674(7) 1 d . . P A 1
F18 F 0.6836(3) 0.2085(3) 0.0377(2) 0.0441(4) Uani 0.674(7) 1 d . . P A 1
F19 F 0.79719(14) -0.0168(2) -0.02582(18) 0.0435(5) Uani 0.674(7) 1 d . . P A 1
F20 F 0.5862(2) -0.1642(2) 0.2835(3) 0.0495(5) Uani 0.674(7) 1 d . . P A 1
F21 F 0.4802(10) 0.0645(8) 0.3485(10) 0.0478(8) Uani 0.674(7) 1 d . . P A 1
C22 C 0.7689(2) -0.22682(18) 0.0862(2) 0.0394(5) Uani 0.692(5) 1 d . . P A 1
H22 H 0.788751 -0.236189 -0.005858 0.047 Uiso 0.692(5) 1 calc R U P A 1
C23 C 0.9172(2) -0.1987(3) 0.1920(3) 0.0401(6) Uani 0.692(5) 1 d G . P A 1
C24 C 1.0406(3) -0.1910(4) 0.1456(3) 0.0445(7) Uani 0.692(5) 1 d G . P A 1
H24 H 1.033168 -0.202353 0.050509 0.053 Uiso 0.692(5) 1 calc R U P A 1
C25 C 1.1749(3) -0.1666(5) 0.2384(4) 0.0463(9) Uani 0.692(5) 1 d G . P A 1
H25 H 1.259222 -0.161314 0.206715 0.056 Uiso 0.692(5) 1 calc R U P A 1
C26 C 1.1857(2) -0.1500(5) 0.3776(4) 0.0519(11) Uani 0.692(5) 1 d G . P A 1
H26 H 1.277519 -0.133331 0.440975 0.062 Uiso 0.692(5) 1 calc R U P A 1
C27 C 1.0623(3) -0.1577(4) 0.4239(3) 0.0510(8) Uani 0.692(5) 1 d G . P A 1
H27 H 1.069762 -0.146387 0.519031 0.061 Uiso 0.692(5) 1 calc R U P A 1
C28 C 0.9281(3) -0.1821(3) 0.3311(3) 0.0462(8) Uani 0.692(5) 1 d G . P A 1
H28 H 0.843706 -0.187426 0.362826 0.055 Uiso 0.692(5) 1 calc R U P A 1
C29 C 0.6735(3) -0.3656(2) 0.0633(4) 0.0476(6) Uani 0.692(5) 1 d . . P A 1
H29A H 0.578373 -0.376860 -0.001110 0.057 Uiso 0.692(5) 1 calc R U P A 1
H29B H 0.658405 -0.365343 0.153841 0.057 Uiso 0.692(5) 1 calc R U P A 1
C30 C 0.7446(7) -0.4891(4) 0.0003(8) 0.0554(18) Uani 0.692(5) 1 d . . P A 1
H30A H 0.681157 -0.576345 -0.015653 0.083 Uiso 0.692(5) 1 calc R U P A 1
H30B H 0.836988 -0.479874 0.065717 0.083 Uiso 0.692(5) 1 calc R U P A 1
H30C H 0.760334 -0.488799 -0.088958 0.083 Uiso 0.692(5) 1 calc R U P A 1
C12B C 0.577(2) 0.144(2) 0.211(2) 0.033(2) Uani 0.326(7) 1 d . U P A 2
C13B C 0.6624(14) 0.0904(12) 0.1138(14) 0.045(2) Uani 0.326(7) 1 d . . P A 2
C14B C 0.7184(7) -0.0317(8) 0.0966(8) 0.0364(13) Uani 0.326(7) 1 d . . P A 2
C15B C 0.6874(6) -0.1116(6) 0.1714(8) 0.0350(12) Uani 0.326(7) 1 d . . P A 2
C16B C 0.5997(16) -0.0662(14) 0.2558(16) 0.044(2) Uani 0.326(7) 1 d . . P A 2
C17B C 0.5443(13) 0.0499(11) 0.2732(14) 0.0261(14) Uani 0.326(7) 1 d . U P A 2
F18B F 0.6994(6) 0.1649(6) 0.0340(5) 0.0467(9) Uani 0.326(7) 1 d . . P A 2
F19B F 0.8010(3) -0.0656(5) 0.0070(5) 0.0471(12) Uani 0.326(7) 1 d . . P A 2
F20B F 0.5675(5) -0.1385(5) 0.3375(7) 0.0509(10) Uani 0.326(7) 1 d . . P A 2
F21B F 0.473(2) 0.0910(18) 0.368(2) 0.050(2) Uani 0.326(7) 1 d . . P A 2
C22B C 0.7466(4) -0.2451(4) 0.1631(5) 0.0395(12) Uani 0.308(5) 1 d . . P A 2
H22B H 0.698922 -0.287514 0.219544 0.047 Uiso 0.308(5) 1 calc R U P A 2
C23B C 0.9088(4) -0.2057(6) 0.2385(6) 0.0390(15) Uani 0.308(5) 1 d G . P A 2
C24B C 1.0120(7) -0.2065(9) 0.1646(6) 0.0406(13) Uani 0.308(5) 1 d G . P A 2
H24B H 0.983124 -0.232126 0.065637 0.049 Uiso 0.308(5) 1 calc R U P A 2
C25B C 1.1573(6) -0.1698(12) 0.2355(8) 0.053(3) Uani 0.308(5) 1 d G . P A 2
H25B H 1.227759 -0.170412 0.185031 0.064 Uiso 0.308(5) 1 calc R U P A 2
C26B C 1.1995(4) -0.1324(11) 0.3803(8) 0.0377(15) Uani 0.308(5) 1 d G . P A 2
H26B H 1.298789 -0.107313 0.428800 0.045 Uiso 0.308(5) 1 calc R U P A 2
C27B C 1.0963(6) -0.1315(8) 0.4542(6) 0.0433(14) Uani 0.308(5) 1 d G . P A 2
H27B H 1.125183 -0.105927 0.553177 0.052 Uiso 0.308(5) 1 calc R U P A 2
C28B C 0.9510(5) -0.1682(6) 0.3833(6) 0.0413(14) Uani 0.308(5) 1 d G . P A 2
H28B H 0.880546 -0.167640 0.433785 0.050 Uiso 0.308(5) 1 calc R U P A 2
C29B C 0.7050(7) -0.3531(6) 0.0155(8) 0.0461(12) Uani 0.308(5) 1 d . . P A 2
H29C H 0.600393 -0.365496 -0.025123 0.055 Uiso 0.308(5) 1 calc R U P A 2
H29D H 0.755392 -0.317480 -0.042526 0.055 Uiso 0.308(5) 1 calc R U P A 2
C30B C 0.7372(17) -0.4844(14) 0.0070(19) 0.063(5) Uani 0.308(5) 1 d . . P A 2
H30D H 0.684117 -0.553984 -0.084795 0.094 Uiso 0.308(5) 1 calc R U P A 2
H30E H 0.708901 -0.510382 0.080977 0.094 Uiso 0.308(5) 1 calc R U P A 2
H30F H 0.840659 -0.479656 0.018844 0.094 Uiso 0.308(5) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 '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
C12B O1 C3 114.7(9) . . ?
C12 O1 C3 118.3(4) . . ?
C3 C2 C7 119.43(11) . . ?
C3 C2 H2 120.3 . . ?
C7 C2 H2 120.3 . . ?
C2 C3 O1 123.81(11) . . ?
C2 C3 C4 122.27(12) . . ?
O1 C3 C4 113.91(11) . . ?
C5 C4 C3 118.95(12) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.32(11) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C11 118.74(13) . . ?
C7 C6 C5 118.76(12) . . ?
C11 C6 C5 122.50(12) . . ?
C8 C7 C6 119.08(12) . . ?
C8 C7 C2 121.67(11) . . ?
C6 C7 C2 119.24(12) . . ?
C9 C8 C7 120.51(13) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.52(14) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.28(13) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 120.84(13) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C13 C12 C17 119.8(6) . . ?
C13 C12 O1 120.2(7) . . ?
C17 C12 O1 119.9(8) . . ?
F18 C13 C12 118.4(5) . . ?
F18 C13 C14 122.5(4) . . ?
C12 C13 C14 119.1(4) . . ?
F19 C14 C13 115.9(3) . . ?
F19 C14 C15 119.1(3) . . ?
C13 C14 C15 125.0(3) . . ?
C14 C15 C16 114.8(4) . . ?
C14 C15 C22 120.3(3) . . ?
C16 C15 C22 124.8(4) . . ?
F20 C16 C15 121.8(4) . . ?
F20 C16 C17 117.6(4) . . ?
C15 C16 C17 120.6(6) . . ?
F21 C17 C12 121.5(7) . . ?
F21 C17 C16 117.8(7) . . ?
C12 C17 C16 120.6(6) . . ?
C15 C22 C29 114.9(2) . . ?
C15 C22 C23 110.5(2) . . ?
C29 C22 C23 112.35(18) . . ?
C15 C22 H22 106.2 . . ?
C29 C22 H22 106.2 . . ?
C23 C22 H22 106.2 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 118.94(19) . . ?
C28 C23 C22 121.06(19) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C22 C29 C30 110.8(3) . . ?
C22 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C12B C17B 125.1(17) . . ?
O1 C12B C13B 123.8(17) . . ?
C17B C12B C13B 110.1(14) . . ?
F18B C13B C14B 115.0(11) . . ?
F18B C13B C12B 119.4(13) . . ?
C14B C13B C12B 125.5(10) . . ?
F19B C14B C15B 121.9(5) . . ?
F19B C14B C13B 119.0(7) . . ?
C15B C14B C13B 119.1(7) . . ?
C14B C15B C16B 115.5(8) . . ?
C14B C15B C22B 123.1(6) . . ?
C16B C15B C22B 121.4(9) . . ?
C17B C16B C15B 126.4(12) . . ?
C17B C16B F20B 114.6(8) . . ?
C15B C16B F20B 118.9(12) . . ?
F21B C17B C16B 121.0(14) . . ?
F21B C17B C12B 115.2(14) . . ?
C16B C17B C12B 123.0(13) . . ?
C29B C22B C23B 115.4(4) . . ?
C29B C22B C15B 113.1(5) . . ?
C23B C22B C15B 109.5(4) . . ?
C29B C22B H22B 106.0 . . ?
C23B C22B H22B 106.0 . . ?
C15B C22B H22B 106.0 . . ?
C24B C23B C28B 120.0 . . ?
C24B C23B C22B 121.3(4) . . ?
C28B C23B C22B 118.7(4) . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B C23B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C23B C28B H28B 120.0 . . ?
C30B C29B C22B 114.7(9) . . ?
C30B C29B H29C 108.6 . . ?
C22B C29B H29C 108.6 . . ?
C30B C29B H29D 108.6 . . ?
C22B C29B H29D 108.6 . . ?
H29C C29B H29D 107.6 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
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
O1 C12B 1.323(19) . ?
O1 C12 1.397(8) . ?
O1 C3 1.4023(17) . ?
C2 C3 1.3609(18) . ?
C2 C7 1.4253(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.4115(16) . ?
C4 C5 1.366(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.421(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.4199(17) . ?
C6 C11 1.420(2) . ?
C7 C8 1.419(2) . ?
C8 C9 1.369(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.346(10) . ?
C12 C17 1.372(12) . ?
C13 F18 1.334(4) . ?
C13 C14 1.354(5) . ?
C14 F19 1.350(4) . ?
C14 C15 1.388(3) . ?
C15 C16 1.393(5) . ?
C15 C22 1.521(3) . ?
C16 F20 1.335(6) . ?
C16 C17 1.395(8) . ?
C17 F21 1.367(12) . ?
C22 C29 1.540(3) . ?
C22 C23 1.549(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.555(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12B C17B 1.39(2) . ?
C12B C13B 1.46(2) . ?
C13B F18B 1.384(9) . ?
C13B C14B 1.417(12) . ?
C14B F19B 1.351(8) . ?
C14B C15B 1.366(8) . ?
C15B C16B 1.369(9) . ?
C15B C22B 1.552(7) . ?
C16B C17B 1.356(17) . ?
C16B F20B 1.372(14) . ?
C17B F21B 1.32(2) . ?
C22B C29B 1.520(8) . ?
C22B C23B 1.544(6) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.3900 . ?
C23B C28B 1.3900 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.419(15) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
