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#$Date: 2022-11-24 10:27:30 +0200 (Thu, 24 Nov 2022) $
#$Revision: 279530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106232.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_8106232
loop_
_publ_author_name
'Al-Wahaibi, Lamya H.'
'Hassan, Hanan M.'
'Ghabbour, Hazem A.'
'El-Emam, Ali A.'
_publ_section_title
;
 Crystal structure of
 3,5-bis(trifluoromethyl)benzyl(Z)-N-(adamantan-1-yl)morpholine-4-carbothioimidate,
 C24H28F6N2OS
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              607
_journal_page_last               609
_journal_paper_doi               10.1515/ncrs-2017-0365
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C24 H28 F6 N2 O S'
_chemical_formula_weight         506.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 104.612(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4112(7)
_cell_length_b                   8.3694(3)
_cell_length_c                   17.6728(7)
_cell_measurement_reflns_used    9353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.89
_cell_measurement_theta_min      2.38
_cell_volume                     2492.01(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.382
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker_2014
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.284
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0603
_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)+(0.0737P)²+1.5890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1704
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3308
_reflns_number_total             5167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0365_suppl.cif
_cod_data_source_block           x
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106232
_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   0.924
_shelx_estimated_absorpt_t_max   0.947
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
S1 S 0.74067(4) 0.24130(8) 0.56371(4) 0.0433(2) Uani 1 1 d . . . . .
O1 O 0.83848(19) 0.7745(3) 0.72353(16) 0.0952(10) Uani 1 1 d . . . . .
N1 N 0.84078(14) 0.4293(3) 0.50348(14) 0.0502(6) Uani 1 1 d . . . . .
N2 N 0.79458(13) 0.5379(3) 0.60408(12) 0.0434(6) Uani 1 1 d . . . . .
F3 F 0.5828(12) 0.9107(7) 0.4909(5) 0.107(4) Uani 0.555(19) 1 d . . P A 1
F2 F 0.6364(8) 0.8896(8) 0.4043(10) 0.111(5) Uani 0.555(19) 1 d . . P A 1
F1 F 0.5144(7) 0.9047(7) 0.3763(13) 0.149(8) Uani 0.555(19) 1 d . . P A 1
F3X F 0.6455(11) 0.8995(12) 0.4613(17) 0.179(12) Uani 0.445(19) 1 d . . P A 2
F2X F 0.5712(16) 0.8959(8) 0.3507(6) 0.114(7) Uani 0.445(19) 1 d . . P A 2
F1X F 0.5226(12) 0.9104(8) 0.4450(16) 0.128(8) Uani 0.445(19) 1 d . . P A 2
F4 F 0.51677(19) 0.2225(4) 0.27293(17) 0.1415(13) Uani 1 1 d . . . . .
F5 F 0.4271(2) 0.2183(4) 0.32730(15) 0.1325(12) Uani 1 1 d . . . . .
F6 F 0.43164(18) 0.3988(3) 0.24657(14) 0.1293(12) Uani 1 1 d . . . . .
C1 C 0.76999(18) 0.2856(4) 0.38090(18) 0.0617(9) Uani 1 1 d . . . . .
H1A H 0.7310 0.2388 0.4050 0.074 Uiso 1 1 calc R U . . .
H1B H 0.7492 0.3865 0.3574 0.074 Uiso 1 1 calc R U . . .
C2 C 0.7853(2) 0.1731(6) 0.3180(2) 0.0792(12) Uani 1 1 d . . . . .
H2A H 0.7352 0.1540 0.2789 0.095 Uiso 1 1 calc R U . . .
C3 C 0.8174(2) 0.0145(5) 0.3550(2) 0.0852(12) Uani 1 1 d . . . . .
H3A H 0.7799 -0.0331 0.3806 0.102 Uiso 1 1 calc R U . . .
H3B H 0.8250 -0.0586 0.3148 0.102 Uiso 1 1 calc R U . . .
C4 C 0.8962(2) 0.0434(5) 0.4143(2) 0.0738(10) Uani 1 1 d . . . . .
H4A H 0.9172 -0.0589 0.4377 0.089 Uiso 1 1 calc R U . . .
C5 C 0.88244(18) 0.1542(4) 0.47870(18) 0.0580(8) Uani 1 1 d . . . . .
H5A H 0.9323 0.1723 0.5172 0.070 Uiso 1 1 calc R U . . .
H5B H 0.8458 0.1044 0.5048 0.070 Uiso 1 1 calc R U . . .
C6 C 0.84833(17) 0.3142(4) 0.44330(17) 0.0520(7) Uani 1 1 d . . . . .
C7 C 0.8445(3) 0.2472(6) 0.2781(2) 0.0949(14) Uani 1 1 d . . . . .
H7A H 0.8241 0.3479 0.2541 0.114 Uiso 1 1 calc R U . . .
H7B H 0.8528 0.1765 0.2375 0.114 Uiso 1 1 calc R U . . .
C8 C 0.9229(2) 0.2750(6) 0.3389(2) 0.0836(12) Uani 1 1 d . . . . .
H8A H 0.9610 0.3243 0.3136 0.100 Uiso 1 1 calc R U . . .
C9 C 0.9083(2) 0.3866(5) 0.4018(2) 0.0741(10) Uani 1 1 d . . . . .
H9A H 0.8882 0.4878 0.3783 0.089 Uiso 1 1 calc R U . . .
H9B H 0.9581 0.4068 0.4400 0.089 Uiso 1 1 calc R U . . .
C10 C 0.9557(2) 0.1183(6) 0.3751(2) 0.0881(13) Uani 1 1 d . . . . .
H10A H 1.0057 0.1360 0.4134 0.106 Uiso 1 1 calc R U . . .
H10B H 0.9652 0.0471 0.3351 0.106 Uiso 1 1 calc R U . . .
C11 C 0.79946(15) 0.4142(3) 0.55185(15) 0.0402(6) Uani 1 1 d . . . . .
C12 C 0.8309(2) 0.6890(4) 0.59025(19) 0.0630(9) Uani 1 1 d . . . . .
H12A H 0.8105 0.7211 0.5362 0.076 Uiso 1 1 calc R U . . .
H12B H 0.8880 0.6758 0.6001 0.076 Uiso 1 1 calc R U . . .
C13 C 0.8126(3) 0.8150(4) 0.6433(2) 0.0821(12) Uani 1 1 d . . . . .
H13A H 0.8377 0.9142 0.6343 0.099 Uiso 1 1 calc R U . . .
H13B H 0.7557 0.8328 0.6301 0.099 Uiso 1 1 calc R U . . .
C14 C 0.8028(3) 0.6284(5) 0.7365(2) 0.0881(13) Uani 1 1 d . . . . .
H14A H 0.7457 0.6425 0.7246 0.106 Uiso 1 1 calc R U . . .
H14B H 0.8211 0.5998 0.7913 0.106 Uiso 1 1 calc R U . . .
C15 C 0.8217(2) 0.4958(4) 0.68769(16) 0.0602(9) Uani 1 1 d . . . . .
H15A H 0.8785 0.4768 0.7014 0.072 Uiso 1 1 calc R U . . .
H15B H 0.7956 0.3985 0.6977 0.072 Uiso 1 1 calc R U . . .
C16 C 0.64939(16) 0.3355(3) 0.57318(16) 0.0434(7) Uani 1 1 d . . . . .
H16A H 0.6147 0.2546 0.5857 0.052 Uiso 1 1 calc R U . . .
H16B H 0.6618 0.4112 0.6161 0.052 Uiso 1 1 calc R U . . .
C17 C 0.60671(15) 0.4209(3) 0.50009(15) 0.0367(6) Uani 1 1 d . . . . .
C18 C 0.61071(15) 0.5860(3) 0.49397(16) 0.0413(6) Uani 1 1 d . . . . .
H18A H 0.6400 0.6452 0.5359 0.050 Uiso 1 1 calc R U . . .
C19 C 0.57148(16) 0.6628(3) 0.42606(17) 0.0434(7) Uani 1 1 d . . . . .
C20 C 0.52695(17) 0.5795(3) 0.36298(16) 0.0450(7) Uani 1 1 d . . . . .
H20A H 0.5004 0.6323 0.3176 0.054 Uiso 1 1 calc R U . . .
C21 C 0.52274(16) 0.4147(3) 0.36894(16) 0.0428(6) Uani 1 1 d . . . . .
C22 C 0.56284(15) 0.3371(3) 0.43677(15) 0.0398(6) Uani 1 1 d . . . . .
H22A H 0.5600 0.2263 0.4395 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5765(2) 0.8415(4) 0.4216(2) 0.0635(9) Uani 1 1 d . . . . .
C24 C 0.4745(2) 0.3184(4) 0.30347(19) 0.0635(9) 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'
O O 0.0106 0.0060 '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_1
_geom_angle_site_symmetry_3
C11 S1 C16 101.31(12) . .
C14 O1 C13 109.1(3) . .
C11 N1 C6 126.8(3) . .
C11 N2 C12 115.3(2) . .
C11 N2 C15 115.1(2) . .
C12 N2 C15 109.4(2) . .
C2 C1 C6 109.3(3) . .
C2 C1 H1A 109.8 . .
C6 C1 H1A 109.8 . .
C2 C1 H1B 109.8 . .
C6 C1 H1B 109.8 . .
H1A C1 H1B 108.3 . .
C7 C2 C3 109.6(3) . .
C7 C2 C1 110.4(4) . .
C3 C2 C1 109.7(3) . .
C7 C2 H2A 109.1 . .
C3 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
C4 C3 C2 109.1(3) . .
C4 C3 H3A 109.9 . .
C2 C3 H3A 109.9 . .
C4 C3 H3B 109.9 . .
C2 C3 H3B 109.9 . .
H3A C3 H3B 108.3 . .
C10 C4 C3 110.5(3) . .
C10 C4 C5 109.9(3) . .
C3 C4 C5 109.1(3) . .
C10 C4 H4A 109.1 . .
C3 C4 H4A 109.1 . .
C5 C4 H4A 109.1 . .
C4 C5 C6 110.0(3) . .
C4 C5 H5A 109.7 . .
C6 C5 H5A 109.7 . .
C4 C5 H5B 109.7 . .
C6 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
N1 C6 C5 112.0(2) . .
N1 C6 C1 113.3(2) . .
C5 C6 C1 109.8(3) . .
N1 C6 C9 106.4(3) . .
C5 C6 C9 107.3(3) . .
C1 C6 C9 107.7(3) . .
C2 C7 C8 109.1(3) . .
C2 C7 H7A 109.9 . .
C8 C7 H7A 109.9 . .
C2 C7 H7B 109.9 . .
C8 C7 H7B 109.9 . .
H7A C7 H7B 108.3 . .
C10 C8 C9 109.7(3) . .
C10 C8 C7 110.0(4) . .
C9 C8 C7 108.9(3) . .
C10 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
C7 C8 H8A 109.4 . .
C8 C9 C6 111.4(3) . .
C8 C9 H9A 109.4 . .
C6 C9 H9A 109.4 . .
C8 C9 H9B 109.4 . .
C6 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C8 C10 C4 108.9(3) . .
C8 C10 H10A 109.9 . .
C4 C10 H10A 109.9 . .
C8 C10 H10B 109.9 . .
C4 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
N1 C11 N2 120.9(2) . .
N1 C11 S1 126.6(2) . .
N2 C11 S1 112.50(19) . .
N2 C12 C13 109.5(3) . .
N2 C12 H12A 109.8 . .
C13 C12 H12A 109.8 . .
N2 C12 H12B 109.8 . .
C13 C12 H12B 109.8 . .
H12A C12 H12B 108.2 . .
O1 C13 C12 113.1(3) . .
O1 C13 H13A 109.0 . .
C12 C13 H13A 109.0 . .
O1 C13 H13B 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
O1 C14 C15 112.2(3) . .
O1 C14 H14A 109.2 . .
C15 C14 H14A 109.2 . .
O1 C14 H14B 109.2 . .
C15 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
N2 C15 C14 109.8(3) . .
N2 C15 H15A 109.7 . .
C14 C15 H15A 109.7 . .
N2 C15 H15B 109.7 . .
C14 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
C17 C16 S1 112.46(18) . .
C17 C16 H16A 109.1 . .
S1 C16 H16A 109.1 . .
C17 C16 H16B 109.1 . .
S1 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
C22 C17 C18 118.1(2) . .
C22 C17 C16 120.7(2) . .
C18 C17 C16 121.2(2) . .
C19 C18 C17 120.5(2) . .
C19 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
C20 C19 C18 121.5(2) . .
C20 C19 C23 119.3(3) . .
C18 C19 C23 119.1(3) . .
C19 C20 C21 118.2(2) . .
C19 C20 H20A 120.9 . .
C21 C20 H20A 120.9 . .
C20 C21 C22 120.5(3) . .
C20 C21 C24 120.8(3) . .
C22 C21 C24 118.8(2) . .
C17 C22 C21 121.2(2) . .
C17 C22 H22A 119.4 . .
C21 C22 H22A 119.4 . .
F2 C23 F1 110.1(7) . .
F1X C23 F2X 106.1(8) . .
F1X C23 F3X 108.1(9) . .
F2X C23 F3X 102.4(9) . .
F2 C23 F3 102.0(6) . .
F1 C23 F3 104.8(7) . .
F2 C23 C19 113.9(4) . .
F1X C23 C19 112.4(4) . .
F1 C23 C19 113.1(4) . .
F2X C23 C19 113.8(4) . .
F3X C23 C19 113.3(5) . .
F3 C23 C19 112.1(4) . .
F6 C24 F4 106.2(3) . .
F6 C24 F5 107.3(3) . .
F4 C24 F5 101.9(3) . .
F6 C24 C21 115.4(3) . .
F4 C24 C21 113.1(3) . .
F5 C24 C21 111.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C11 1.815(3) .
S1 C16 1.819(3) .
O1 C14 1.416(5) .
O1 C13 1.417(4) .
N1 C11 1.255(3) .
N1 C6 1.466(4) .
N2 C11 1.404(3) .
N2 C12 1.462(4) .
N2 C15 1.476(3) .
F3 C23 1.333(7) .
F2 C23 1.226(7) .
F1 C23 1.286(7) .
F3X C23 1.322(9) .
F2X C23 1.314(7) .
F1X C23 1.257(8) .
F4 C24 1.295(4) .
F5 C24 1.318(4) .
F6 C24 1.282(4) .
C1 C2 1.530(5) .
C1 C6 1.541(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C7 1.521(6) .
C2 C3 1.523(6) .
C2 H2A 0.9800 .
C3 C4 1.521(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C10 1.520(5) .
C4 C5 1.532(5) .
C4 H4A 0.9800 .
C5 C6 1.532(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C9 1.543(4) .
C7 C8 1.526(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C10 1.508(6) .
C8 C9 1.522(5) .
C8 H8A 0.9800 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 C13 1.498(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.493(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.499(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C22 1.377(4) .
C17 C18 1.389(4) .
C18 C19 1.381(4) .
C18 H18A 0.9300 .
C19 C20 1.376(4) .
C19 C23 1.502(4) .
C20 C21 1.386(4) .
C20 H20A 0.9300 .
C21 C22 1.387(4) .
C21 C24 1.485(4) .
C22 H22A 0.9300 .
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
C6 C1 C2 C7 -61.1(4) . . . .
C6 C1 C2 C3 59.8(4) . . . .
C7 C2 C3 C4 59.4(4) . . . .
C1 C2 C3 C4 -61.9(4) . . . .
C2 C3 C4 C10 -59.4(4) . . . .
C2 C3 C4 C5 61.5(4) . . . .
C10 C4 C5 C6 61.3(4) . . . .
C3 C4 C5 C6 -60.0(4) . . . .
C11 N1 C6 C5 -60.9(4) . . . .
C11 N1 C6 C1 64.0(4) . . . .
C11 N1 C6 C9 -177.8(3) . . . .
C4 C5 C6 N1 -174.9(3) . . . .
C4 C5 C6 C1 58.2(3) . . . .
C4 C5 C6 C9 -58.6(3) . . . .
C2 C1 C6 N1 176.1(3) . . . .
C2 C1 C6 C5 -57.8(4) . . . .
C2 C1 C6 C9 58.8(4) . . . .
C3 C2 C7 C8 -60.0(4) . . . .
C1 C2 C7 C8 61.0(4) . . . .
C2 C7 C8 C10 60.7(4) . . . .
C2 C7 C8 C9 -59.6(5) . . . .
C10 C8 C9 C6 -60.1(4) . . . .
C7 C8 C9 C6 60.3(4) . . . .
N1 C6 C9 C8 178.6(3) . . . .
C5 C6 C9 C8 58.5(4) . . . .
C1 C6 C9 C8 -59.7(4) . . . .
C9 C8 C10 C4 59.7(4) . . . .
C7 C8 C10 C4 -60.0(4) . . . .
C3 C4 C10 C8 59.7(4) . . . .
C5 C4 C10 C8 -60.7(4) . . . .
C6 N1 C11 N2 -176.8(2) . . . .
C6 N1 C11 S1 2.9(4) . . . .
C12 N2 C11 N1 8.3(4) . . . .
C15 N2 C11 N1 -120.5(3) . . . .
C12 N2 C11 S1 -171.5(2) . . . .
C15 N2 C11 S1 59.7(3) . . . .
C16 S1 C11 N1 -136.0(2) . . . .
C16 S1 C11 N2 43.7(2) . . . .
C11 N2 C12 C13 172.9(3) . . . .
C15 N2 C12 C13 -55.5(3) . . . .
C14 O1 C13 C12 -57.8(5) . . . .
N2 C12 C13 O1 57.6(4) . . . .
C13 O1 C14 C15 58.0(4) . . . .
C11 N2 C15 C14 -171.9(3) . . . .
C12 N2 C15 C14 56.4(4) . . . .
O1 C14 C15 N2 -58.5(4) . . . .
C11 S1 C16 C17 65.0(2) . . . .
S1 C16 C17 C22 77.5(3) . . . .
S1 C16 C17 C18 -102.0(3) . . . .
C22 C17 C18 C19 0.1(4) . . . .
C16 C17 C18 C19 179.6(2) . . . .
C17 C18 C19 C20 0.6(4) . . . .
C17 C18 C19 C23 179.5(3) . . . .
C18 C19 C20 C21 -0.5(4) . . . .
C23 C19 C20 C21 -179.4(3) . . . .
C19 C20 C21 C22 -0.3(4) . . . .
C19 C20 C21 C24 178.9(3) . . . .
C18 C17 C22 C21 -0.8(4) . . . .
C16 C17 C22 C21 179.7(2) . . . .
C20 C21 C22 C17 1.0(4) . . . .
C24 C21 C22 C17 -178.2(3) . . . .
C20 C19 C23 F2 -97.7(10) . . . .
C18 C19 C23 F2 83.4(11) . . . .
C20 C19 C23 F1X 89.8(16) . . . .
C18 C19 C23 F1X -89.1(16) . . . .
C20 C19 C23 F1 28.9(14) . . . .
C18 C19 C23 F1 -150.0(13) . . . .
C20 C19 C23 F2X -30.8(13) . . . .
C18 C19 C23 F2X 150.2(13) . . . .
C20 C19 C23 F3X -147.3(18) . . . .
C18 C19 C23 F3X 33.8(18) . . . .
C20 C19 C23 F3 147.1(10) . . . .
C18 C19 C23 F3 -31.8(10) . . . .
C20 C21 C24 F6 -7.2(5) . . . .
C22 C21 C24 F6 172.0(3) . . . .
C20 C21 C24 F4 115.3(4) . . . .
C22 C21 C24 F4 -65.5(4) . . . .
C20 C21 C24 F5 -130.3(3) . . . .
C22 C21 C24 F5 48.9(4) . . . .
