#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:36:18 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/51/7225131.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_7225131
loop_
_publ_author_name
'Mehrotra, Sonam'
'Angamuthu, Raja'
_publ_section_title
;
 Janus head type lone pair--π--lone pair and S⋯F⋯S
 interactions in retaining hexafluorobenzene
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4438
_journal_paper_doi               10.1039/C6CE00496B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C27 H27 N3 S3, 0.5(C6 F6)'
_chemical_formula_sum            'C30 H27 F3 N3 S3'
_chemical_formula_weight         582.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-13 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                108.662(4)
_cell_angle_beta                 108.819(3)
_cell_angle_gamma                92.389(4)
_cell_formula_units_Z            2
_cell_length_a                   9.411(2)
_cell_length_b                   12.295(3)
_cell_length_c                   13.934(3)
_cell_measurement_reflns_used    4013
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.32
_cell_volume                     1426.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8482
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.254
_diffrn_reflns_theta_min         1.771
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       prism
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0930
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5033
_reflns_number_total             6145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00496b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7225126--7225134.cif.'
_cod_original_cell_volume        1426.8(5)
_cod_database_code               7225131
_shelx_shelxl_version_number     2014/7
_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.
;
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
S1 S 0.90396(10) 0.32122(7) 0.55233(6) 0.0251(3) Uani 1 1 d . .
S2 S 0.97290(9) 0.12037(7) 0.83557(6) 0.0234(3) Uani 1 1 d . .
S3 S 0.63369(9) 0.45940(7) 0.83742(6) 0.0242(3) Uani 1 1 d . .
F1 F 0.2961(3) -0.0096(2) 0.6017(2) 0.0527(7) Uani 1 1 d . .
F2 F 0.0746(3) -0.0976(2) 0.65567(17) 0.0480(7) Uani 1 1 d . .
F3 F -0.2218(3) -0.0875(2) 0.5532(3) 0.0547(7) Uani 1 1 d . .
N1 N 0.9221(3) 0.2304(2) 0.6998(2) 0.0207(6) Uani 1 1 d . .
N2 N 0.8026(3) 0.2891(2) 0.83132(19) 0.0201(6) Uani 1 1 d . .
N3 N 0.7738(3) 0.3842(2) 0.7024(2) 0.0206(6) Uani 1 1 d . .
C1 C 0.8600(3) 0.3132(3) 0.6630(2) 0.0200(6) Uani 1 1 d . .
C2 C 0.8884(3) 0.2249(3) 0.7850(2) 0.0190(6) Uani 1 1 d . .
C3 C 0.7487(3) 0.3668(3) 0.7862(2) 0.0192(6) Uani 1 1 d . .
C4 C 0.7986(4) 0.4290(3) 0.5177(3) 0.0246(7) Uani 1 1 d . .
C5 C 0.8623(4) 0.5467(3) 0.5714(3) 0.0268(7) Uani 1 1 d . .
C6 C 0.7799(5) 0.6287(3) 0.5388(3) 0.0327(8) Uani 1 1 d . .
H6A H 0.8199 0.7092 0.5747 0.039 Uiso 1 1 calc R U
C7 C 0.6398(5) 0.5934(4) 0.4544(3) 0.0382(9) Uani 1 1 d . .
H7A H 0.5855 0.6499 0.4325 0.046 Uiso 1 1 calc R U
C8 C 0.5798(4) 0.4775(4) 0.4026(3) 0.0363(9) Uani 1 1 d . .
H8A H 0.4834 0.4548 0.3457 0.044 Uiso 1 1 calc R U
C9 C 0.6576(4) 0.3924(3) 0.4321(3) 0.0313(8) Uani 1 1 d . .
C10 C 1.0121(4) 0.5868(3) 0.6638(3) 0.0319(8) Uani 1 1 d . .
H10A H 1.0525 0.6662 0.6742 0.048 Uiso 1 1 calc R U
H10B H 1.0840 0.5349 0.6474 0.048 Uiso 1 1 calc R U
H10C H 0.9977 0.5856 0.7300 0.048 Uiso 1 1 calc R U
C11 C 0.5876(5) 0.2663(4) 0.3732(4) 0.0449(10) Uani 1 1 d . .
H11A H 0.6575 0.2237 0.3422 0.067 Uiso 1 1 calc R U
H11B H 0.4915 0.2597 0.3150 0.067 Uiso 1 1 calc R U
H11C H 0.5681 0.2334 0.4240 0.067 Uiso 1 1 calc R U
C12 C 0.8879(4) 0.1156(3) 0.9312(3) 0.0217(6) Uani 1 1 d . .
C13 C 0.9805(4) 0.1552(3) 1.0416(3) 0.0235(7) Uani 1 1 d . .
C14 C 0.9180(4) 0.1358(3) 1.1143(3) 0.0282(7) Uani 1 1 d . .
H14A H 0.9793 0.1593 1.1888 0.034 Uiso 1 1 calc R U
C15 C 0.7690(5) 0.0830(3) 1.0799(3) 0.0342(8) Uani 1 1 d . .
H15A H 0.7291 0.0703 1.1306 0.041 Uiso 1 1 calc R U
C16 C 0.6780(5) 0.0488(3) 0.9723(3) 0.0351(8) Uani 1 1 d . .
H16A H 0.5746 0.0152 0.9499 0.042 Uiso 1 1 calc R U
C17 C 0.7356(4) 0.0629(3) 0.8954(3) 0.0266(7) Uani 1 1 d . .
C18 C 1.1416(4) 0.2167(4) 1.0831(3) 0.0344(8) Uani 1 1 d . .
H18A H 1.1429 0.2858 1.0625 0.052 Uiso 1 1 calc R U
H18B H 1.2033 0.1642 1.0516 0.052 Uiso 1 1 calc R U
H18C H 1.1836 0.2403 1.1623 0.052 Uiso 1 1 calc R U
C19 C 0.6339(5) 0.0232(4) 0.7784(3) 0.0414(10) Uani 1 1 d . .
H19A H 0.5356 -0.0169 0.7693 0.062 Uiso 1 1 calc R U
H19B H 0.6815 -0.0302 0.7339 0.062 Uiso 1 1 calc R U
H19C H 0.6181 0.0907 0.7556 0.062 Uiso 1 1 calc R U
C20 C 0.5897(4) 0.3939(3) 0.9232(2) 0.0213(6) Uani 1 1 d . .
C21 C 0.6880(4) 0.4230(3) 1.0307(3) 0.0252(7) Uani 1 1 d . .
C22 C 0.6445(4) 0.3743(3) 1.0964(3) 0.0254(7) Uani 1 1 d . .
H22A H 0.7085 0.3933 1.1698 0.030 Uiso 1 1 calc R U
C23 C 0.5085(4) 0.2984(3) 1.0558(3) 0.0297(8) Uani 1 1 d . .
H23A H 0.4809 0.2656 1.1017 0.036 Uiso 1 1 calc R U
C24 C 0.4127(4) 0.2699(3) 0.9496(3) 0.0295(7) Uani 1 1 d . .
H24A H 0.3201 0.2176 0.9231 0.035 Uiso 1 1 calc R U
C25 C 0.4508(4) 0.3172(3) 0.8810(3) 0.0261(7) Uani 1 1 d . .
C26 C 0.8382(4) 0.5025(3) 1.0747(3) 0.0291(7) Uani 1 1 d . .
H26A H 0.8795 0.5258 1.1538 0.044 Uiso 1 1 calc R U
H26B H 0.8230 0.5718 1.0547 0.044 Uiso 1 1 calc R U
H26C H 0.9096 0.4616 1.0442 0.044 Uiso 1 1 calc R U
C27 C 0.3441(4) 0.2854(3) 0.7655(3) 0.0342(8) Uani 1 1 d . .
H27A H 0.2545 0.2317 0.7527 0.051 Uiso 1 1 calc R U
H27B H 0.3963 0.2479 0.7161 0.051 Uiso 1 1 calc R U
H27C H 0.3124 0.3559 0.7526 0.051 Uiso 1 1 calc R U
C28 C 0.1495(4) -0.0047(3) 0.5519(3) 0.0343(8) Uani 1 1 d . .
C29 C 0.0381(5) -0.0493(3) 0.5791(3) 0.0328(9) Uani 1 1 d . .
C30 C -0.1123(4) -0.0446(3) 0.5277(3) 0.0321(8) 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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_3
C1 S1 C4 102.66(15) .
C2 S2 C12 103.74(14) .
C3 S3 C20 101.66(14) .
C2 N1 C1 112.8(3) .
C2 N2 C3 113.6(3) .
C1 N3 C3 113.4(2) .
N3 C1 N1 126.6(3) .
N3 C1 S1 120.3(2) .
N1 C1 S1 113.1(2) .
N2 C2 N1 126.8(3) .
N2 C2 S2 120.0(2) .
N1 C2 S2 113.2(2) .
N2 C3 N3 126.7(3) .
N2 C3 S3 119.9(2) .
N3 C3 S3 113.4(2) .
C5 C4 C9 121.8(3) .
C5 C4 S1 119.5(3) .
C9 C4 S1 118.6(3) .
C6 C5 C4 118.0(3) .
C6 C5 C10 119.7(3) .
C4 C5 C10 122.3(3) .
C7 C6 C5 120.6(3) .
C7 C6 H6A 119.7 .
C5 C6 H6A 119.7 .
C8 C7 C6 120.4(3) .
C8 C7 H7A 119.8 .
C6 C7 H7A 119.8 .
C7 C8 C9 121.2(3) .
C7 C8 H8A 119.4 .
C9 C8 H8A 119.4 .
C8 C9 C4 118.0(3) .
C8 C9 C11 119.5(3) .
C4 C9 C11 122.6(3) .
C5 C10 H10A 109.5 .
C5 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C5 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C9 C11 H11A 109.5 .
C9 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C9 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C17 C12 C13 121.3(3) .
C17 C12 S2 120.0(2) .
C13 C12 S2 118.4(3) .
C14 C13 C12 117.8(3) .
C14 C13 C18 119.6(3) .
C12 C13 C18 122.6(3) .
C15 C14 C13 121.3(3) .
C15 C14 H14A 119.3 .
C13 C14 H14A 119.3 .
C16 C15 C14 120.3(3) .
C16 C15 H15A 119.9 .
C14 C15 H15A 119.9 .
C15 C16 C17 120.9(4) .
C15 C16 H16A 119.5 .
C17 C16 H16A 119.5 .
C16 C17 C12 118.3(3) .
C16 C17 C19 119.6(3) .
C12 C17 C19 122.1(3) .
C13 C18 H18A 109.5 .
C13 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C13 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C21 C20 C25 121.9(3) .
C21 C20 S3 120.1(3) .
C25 C20 S3 117.9(2) .
C22 C21 C20 117.9(3) .
C22 C21 C26 120.3(3) .
C20 C21 C26 121.8(3) .
C23 C22 C21 120.7(3) .
C23 C22 H22A 119.7 .
C21 C22 H22A 119.7 .
C24 C23 C22 120.9(3) .
C24 C23 H23A 119.5 .
C22 C23 H23A 119.5 .
C23 C24 C25 120.5(3) .
C23 C24 H24A 119.8 .
C25 C24 H24A 119.8 .
C24 C25 C20 118.1(3) .
C24 C25 C27 119.6(3) .
C20 C25 C27 122.3(3) .
C21 C26 H26A 109.5 .
C21 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C21 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
F1 C28 C29 120.2(3) .
F1 C28 C30 119.2(4) 2_556
C29 C28 C30 120.6(3) 2_556
F2 C29 C28 120.4(4) .
F2 C29 C30 119.6(4) .
C28 C29 C30 120.1(3) .
F3 C30 C29 120.8(3) .
F3 C30 C28 119.9(4) 2_556
C29 C30 C28 119.3(4) 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.751(3) .
S1 C4 1.784(3) .
S2 C2 1.757(3) .
S2 C12 1.776(3) .
S3 C3 1.749(3) .
S3 C20 1.777(3) .
F1 C28 1.343(4) .
F2 C29 1.340(4) .
F3 C30 1.334(4) .
N1 C2 1.344(4) .
N1 C1 1.353(4) .
N2 C2 1.325(4) .
N2 C3 1.335(3) .
N3 C1 1.326(4) .
N3 C3 1.341(4) .
C4 C5 1.400(5) .
C4 C9 1.404(5) .
C5 C6 1.398(4) .
C5 C10 1.501(5) .
C6 C7 1.391(6) .
C6 H6A 0.9500 .
C7 C8 1.372(6) .
C7 H7A 0.9500 .
C8 C9 1.394(5) .
C8 H8A 0.9500 .
C9 C11 1.505(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C17 1.407(5) .
C12 C13 1.408(4) .
C13 C14 1.397(5) .
C13 C18 1.506(5) .
C14 C15 1.382(5) .
C14 H14A 0.9500 .
C15 C16 1.377(6) .
C15 H15A 0.9500 .
C16 C17 1.399(5) .
C16 H16A 0.9500 .
C17 C19 1.502(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.401(4) .
C20 C25 1.411(5) .
C21 C22 1.391(4) .
C21 C26 1.507(5) .
C22 C23 1.387(5) .
C22 H22A 0.9500 .
C23 C24 1.381(5) .
C23 H23A 0.9500 .
C24 C25 1.392(5) .
C24 H24A 0.9500 .
C25 C27 1.508(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.372(6) .
C28 C30 1.385(5) 2_556
C29 C30 1.378(5) .
C30 C28 1.385(5) 2_556
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_4
C3 N3 C1 N1 -0.7(5) . .
C3 N3 C1 S1 179.3(2) . .
C2 N1 C1 N3 -0.2(5) . .
C2 N1 C1 S1 179.8(2) . .
C4 S1 C1 N3 -3.5(3) . .
C4 S1 C1 N1 176.5(2) . .
C3 N2 C2 N1 -0.9(5) . .
C3 N2 C2 S2 178.5(2) . .
C1 N1 C2 N2 1.1(5) . .
C1 N1 C2 S2 -178.3(2) . .
C12 S2 C2 N2 9.2(3) . .
C12 S2 C2 N1 -171.4(2) . .
C2 N2 C3 N3 -0.3(5) . .
C2 N2 C3 S3 -179.8(2) . .
C1 N3 C3 N2 1.0(5) . .
C1 N3 C3 S3 -179.5(2) . .
C20 S3 C3 N2 -12.7(3) . .
C20 S3 C3 N3 167.7(2) . .
C1 S1 C4 C5 85.4(3) . .
C1 S1 C4 C9 -98.6(3) . .
C9 C4 C5 C6 1.2(5) . .
S1 C4 C5 C6 177.0(3) . .
C9 C4 C5 C10 179.3(3) . .
S1 C4 C5 C10 -4.9(5) . .
C4 C5 C6 C7 -0.9(5) . .
C10 C5 C6 C7 -179.1(3) . .
C5 C6 C7 C8 0.7(6) . .
C6 C7 C8 C9 -0.7(6) . .
C7 C8 C9 C4 1.0(6) . .
C7 C8 C9 C11 180.0(4) . .
C5 C4 C9 C8 -1.2(5) . .
S1 C4 C9 C8 -177.1(3) . .
C5 C4 C9 C11 179.8(4) . .
S1 C4 C9 C11 4.0(5) . .
C2 S2 C12 C17 72.8(3) . .
C2 S2 C12 C13 -113.2(2) . .
C17 C12 C13 C14 2.8(4) . .
S2 C12 C13 C14 -171.0(2) . .
C17 C12 C13 C18 -177.1(3) . .
S2 C12 C13 C18 9.0(4) . .
C12 C13 C14 C15 -2.1(4) . .
C18 C13 C14 C15 177.8(3) . .
C13 C14 C15 C16 -0.4(5) . .
C14 C15 C16 C17 2.2(5) . .
C15 C16 C17 C12 -1.5(5) . .
C15 C16 C17 C19 179.1(4) . .
C13 C12 C17 C16 -1.1(5) . .
S2 C12 C17 C16 172.7(3) . .
C13 C12 C17 C19 178.3(3) . .
S2 C12 C17 C19 -8.0(4) . .
C3 S3 C20 C21 86.7(3) . .
C3 S3 C20 C25 -96.3(3) . .
C25 C20 C21 C22 -0.4(5) . .
S3 C20 C21 C22 176.5(2) . .
C25 C20 C21 C26 178.4(3) . .
S3 C20 C21 C26 -4.7(4) . .
C20 C21 C22 C23 0.7(5) . .
C26 C21 C22 C23 -178.1(3) . .
C21 C22 C23 C24 -0.4(5) . .
C22 C23 C24 C25 -0.1(5) . .
C23 C24 C25 C20 0.4(5) . .
C23 C24 C25 C27 -179.7(3) . .
C21 C20 C25 C24 -0.1(5) . .
S3 C20 C25 C24 -177.1(2) . .
C21 C20 C25 C27 179.9(3) . .
S3 C20 C25 C27 3.0(4) . .
F1 C28 C29 F2 0.2(5) . .
C30 C28 C29 F2 179.6(3) 2_556 .
F1 C28 C29 C30 -179.8(3) . .
C30 C28 C29 C30 -0.5(6) 2_556 .
F2 C29 C30 F3 0.0(5) . .
C28 C29 C30 F3 180.0(3) . .
F2 C29 C30 C28 -179.6(3) . 2_556
C28 C29 C30 C28 0.5(6) . 2_556
