#------------------------------------------------------------------------------
#$Date: 2022-09-16 00:54:35 +0300 (Fri, 16 Sep 2022) $
#$Revision: 277896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/07/7130712.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_7130712
loop_
_publ_author_name
'Smedley, Christopher J.'
_publ_section_title
;
 A Diversity Oriented Clicking Strategy: The Stereoselective Synthesis of
 Highly-Functionalised Olefins from 2-Substituted-Alkynyl-1-Sulfonyl
 Fluorides
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04473K
_journal_year                    2022
_chemical_formula_sum            'C11 H13 F O4 S2'
_chemical_formula_weight         292.33
_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-2013
_audit_update_record
;
2021-11-07 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                114.3620(10)
_cell_angle_beta                 102.2630(10)
_cell_angle_gamma                96.9760(10)
_cell_formula_units_Z            4
_cell_length_a                   9.4459(3)
_cell_length_b                   12.5540(5)
_cell_length_c                   13.0923(5)
_cell_measurement_reflns_used    6143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.709
_cell_measurement_theta_min      5.777
_cell_volume                     1343.37(9)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19071
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.447
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0466
_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)+(0.0335P)²+0.8384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3871
_reflns_number_total             4987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04473k2.cif
_cod_data_source_block           mo_d8v19482_0m
_cod_database_code               7130712
_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   0.945
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2013-4
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
S1 S 0.42605(9) 0.56456(7) -0.19441(6) 0.0511(2) Uani 1 1 d . . . . .
S2 S 0.52973(8) 0.76156(6) 0.04799(6) 0.03744(18) Uani 1 1 d . . . . .
S3 S 0.60654(9) 0.09310(7) 0.35662(6) 0.0487(2) Uani 1 1 d . . . . .
S4 S 0.50938(7) 0.30339(6) 0.50779(6) 0.03949(19) Uani 1 1 d . . . . .
F1 F 0.3872(2) 0.43766(16) -0.20018(19) 0.0751(6) Uani 1 1 d . . . . .
F2 F 0.6650(2) 0.1147(2) 0.26294(19) 0.0958(8) Uani 1 1 d . . . . .
O1 O 0.7211(2) 0.52330(17) -0.13170(18) 0.0517(5) Uani 1 1 d . . . . .
O2 O 0.8153(2) 0.87024(16) 0.04757(17) 0.0480(5) Uani 1 1 d . . . . .
O3 O 0.4769(3) 0.5425(2) -0.29446(18) 0.0709(7) Uani 1 1 d . . . . .
O4 O 0.2940(2) 0.6065(2) -0.1901(2) 0.0746(8) Uani 1 1 d . . . . .
O5 O 0.3253(2) 0.0633(2) 0.18723(17) 0.0617(6) Uani 1 1 d . . . . .
O6 O 0.2069(2) 0.1640(2) 0.46338(19) 0.0574(6) Uani 1 1 d . . . . .
O7 O 0.5438(3) -0.0322(2) 0.3006(3) 0.0902(9) Uani 1 1 d . . . . .
O8 O 0.7324(2) 0.1415(2) 0.45710(19) 0.0661(7) Uani 1 1 d . . . . .
C1 C 0.5621(3) 0.6457(2) -0.0669(2) 0.0385(6) Uani 1 1 d . . . . .
C2 C 0.7042(3) 0.6148(2) -0.0545(2) 0.0390(6) Uani 1 1 d . . . . .
C3 C 0.8323(3) 0.6876(2) 0.0539(2) 0.0402(6) Uani 1 1 d . . . . .
C4 C 0.9091(3) 0.6248(3) 0.1035(3) 0.0550(8) Uani 1 1 d . . . . .
H4 H 0.8776 0.5415 0.0695 0.066 Uiso 1 1 calc R U . . .
C5 C 1.0302(4) 0.6823(3) 0.2014(3) 0.0681(10) Uani 1 1 d . . . . .
H5 H 1.0796 0.6385 0.2334 0.082 Uiso 1 1 calc R U . . .
C6 C 1.0776(4) 0.8055(3) 0.2516(3) 0.0658(9) Uani 1 1 d . . . . .
H6 H 1.1576 0.8452 0.3194 0.079 Uiso 1 1 calc R U . . .
C7 C 1.0080(3) 0.8706(3) 0.2028(3) 0.0535(8) Uani 1 1 d . . . . .
H7 H 1.0426 0.9536 0.2364 0.064 Uiso 1 1 calc R U . . .
C8 C 0.8863(3) 0.8124(2) 0.1036(2) 0.0405(6) Uani 1 1 d . . . . .
C9 C 0.8751(4) 0.9958(2) 0.0898(3) 0.0555(8) Uani 1 1 d . . . . .
H9A H 0.8628 1.0396 0.1660 0.083 Uiso 1 1 calc R U . . .
H9B H 0.8234 1.0227 0.0369 0.083 Uiso 1 1 calc R U . . .
H9C H 0.9791 1.0096 0.0950 0.083 Uiso 1 1 calc R U . . .
C10 C 0.4679(4) 0.8638(2) -0.0041(3) 0.0502(8) Uani 1 1 d . . . . .
H10A H 0.5426 0.8926 -0.0322 0.075 Uiso 1 1 calc R U . . .
H10B H 0.4510 0.9306 0.0586 0.075 Uiso 1 1 calc R U . . .
H10C H 0.3768 0.8233 -0.0668 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3655(4) 0.7085(3) 0.0768(3) 0.0571(8) Uani 1 1 d . . . . .
H11A H 0.2821 0.6793 0.0080 0.086 Uiso 1 1 calc R U . . .
H11B H 0.3472 0.7732 0.1404 0.086 Uiso 1 1 calc R U . . .
H11C H 0.3792 0.6446 0.0973 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4778(3) 0.1759(2) 0.3788(2) 0.0378(6) Uani 1 1 d . . . . .
C13 C 0.3437(3) 0.1428(2) 0.2867(2) 0.0390(6) Uani 1 1 d . . . . .
C14 C 0.2241(3) 0.2103(2) 0.3099(2) 0.0380(6) Uani 1 1 d . . . . .
C15 C 0.1732(3) 0.2600(3) 0.2360(3) 0.0493(7) Uani 1 1 d . . . . .
H15 H 0.2156 0.2523 0.1761 0.059 Uiso 1 1 calc R U . . .
C16 C 0.0608(4) 0.3205(3) 0.2501(3) 0.0628(9) Uani 1 1 d . . . . .
H16 H 0.0287 0.3545 0.2008 0.075 Uiso 1 1 calc R U . . .
C17 C -0.0030(4) 0.3301(3) 0.3367(4) 0.0694(10) Uani 1 1 d . . . . .
H17 H -0.0790 0.3708 0.3462 0.083 Uiso 1 1 calc R U . . .
C18 C 0.0434(3) 0.2805(3) 0.4103(3) 0.0630(9) Uani 1 1 d . . . . .
H18 H -0.0014 0.2875 0.4688 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1569(3) 0.2203(3) 0.3975(3) 0.0455(7) Uani 1 1 d . . . . .
C20 C 0.1369(4) 0.1647(4) 0.5503(3) 0.0842(12) Uani 1 1 d . . . . .
H20A H 0.1476 0.2462 0.6066 0.126 Uiso 1 1 calc R U . . .
H20B H 0.1832 0.1221 0.5892 0.126 Uiso 1 1 calc R U . . .
H20C H 0.0330 0.1261 0.5136 0.126 Uiso 1 1 calc R U . . .
C21 C 0.5574(4) 0.2661(3) 0.6261(2) 0.0548(8) Uani 1 1 d . . . . .
H21A H 0.4716 0.2159 0.6254 0.082 Uiso 1 1 calc R U . . .
H21B H 0.5908 0.3385 0.6989 0.082 Uiso 1 1 calc R U . . .
H21C H 0.6356 0.2238 0.6178 0.082 Uiso 1 1 calc R U . . .
C22 C 0.6794(3) 0.4029(3) 0.5328(3) 0.0644(9) Uani 1 1 d . . . . .
H22A H 0.7591 0.3622 0.5329 0.097 Uiso 1 1 calc R U . . .
H22B H 0.7012 0.4724 0.6071 0.097 Uiso 1 1 calc R U . . .
H22C H 0.6691 0.4275 0.4717 0.097 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_publ_flag
O4 S1 O3 118.26(15) . . ?
O4 S1 F1 104.89(14) . . ?
O3 S1 F1 103.53(14) . . ?
O4 S1 C1 111.14(13) . . ?
O3 S1 C1 113.06(14) . . ?
F1 S1 C1 104.27(13) . . ?
C1 S2 C10 107.49(13) . . ?
C1 S2 C11 109.50(14) . . ?
C10 S2 C11 100.40(16) . . ?
O7 S3 O8 118.73(16) . . ?
O7 S3 F2 103.48(17) . . ?
O8 S3 F2 104.61(14) . . ?
O7 S3 C12 113.07(15) . . ?
O8 S3 C12 111.11(12) . . ?
F2 S3 C12 103.99(13) . . ?
C12 S4 C21 108.57(14) . . ?
C12 S4 C22 108.83(15) . . ?
C21 S4 C22 101.26(17) . . ?
C8 O2 C9 118.0(2) . . ?
C19 O6 C20 118.8(3) . . ?
C2 C1 S1 119.02(19) . . ?
C2 C1 S2 120.5(2) . . ?
S1 C1 S2 120.51(16) . . ?
O1 C2 C1 120.0(2) . . ?
O1 C2 C3 118.2(2) . . ?
C1 C2 C3 121.7(2) . . ?
C4 C3 C8 117.9(3) . . ?
C4 C3 C2 117.0(2) . . ?
C8 C3 C2 124.9(2) . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
O2 C8 C7 123.3(3) . . ?
O2 C8 C3 116.5(2) . . ?
C7 C8 C3 120.2(3) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 S3 119.54(19) . . ?
C13 C12 S4 119.37(19) . . ?
S3 C12 S4 121.02(16) . . ?
O5 C13 C12 121.9(3) . . ?
O5 C13 C14 118.7(2) . . ?
C12 C13 C14 119.3(2) . . ?
C15 C14 C19 118.7(3) . . ?
C15 C14 C13 117.7(2) . . ?
C19 C14 C13 123.5(3) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
O6 C19 C18 124.4(3) . . ?
O6 C19 C14 115.8(2) . . ?
C18 C19 C14 119.8(3) . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S4 C21 H21A 109.5 . . ?
S4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S4 C22 H22A 109.5 . . ?
S4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
S1 O4 1.414(2) . ?
S1 O3 1.422(2) . ?
S1 F1 1.557(2) . ?
S1 C1 1.686(3) . ?
S2 C1 1.724(2) . ?
S2 C10 1.786(3) . ?
S2 C11 1.787(3) . ?
S3 O7 1.415(2) . ?
S3 O8 1.419(2) . ?
S3 F2 1.552(2) . ?
S3 C12 1.689(3) . ?
S4 C12 1.715(2) . ?
S4 C21 1.782(3) . ?
S4 C22 1.788(3) . ?
O1 C2 1.234(3) . ?
O2 C8 1.366(3) . ?
O2 C9 1.429(3) . ?
O5 C13 1.229(3) . ?
O6 C19 1.369(3) . ?
O6 C20 1.431(4) . ?
C1 C2 1.437(4) . ?
C2 C3 1.498(4) . ?
C3 C4 1.390(4) . ?
C3 C8 1.401(4) . ?
C4 C5 1.373(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.429(4) . ?
C13 C14 1.502(4) . ?
C14 C15 1.389(4) . ?
C14 C19 1.394(4) . ?
C15 C16 1.380(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C22 H22C O3 0.96 2.63 3.527(4) 155.6 2_665
C22 H22A O8 0.96 2.49 3.152(4) 126.3 .
C21 H21C O8 0.96 2.36 3.067(4) 129.8 .
C21 H21B O1 0.96 2.39 3.336(4) 167.8 1_556
C11 H11C O1 0.96 2.45 3.325(4) 150.8 2_665
C11 H11B O7 0.96 2.61 3.274(4) 126.3 1_565
C11 H11A O4 0.96 2.40 3.066(4) 125.9 .
C10 H10C O4 0.96 2.44 3.096(4) 125.5 .
C10 H10B O5 0.96 2.46 3.382(3) 161.6 1_565
C9 H9B O5 0.96 2.65 3.437(4) 139.6 2_665
C9 H9A F2 0.96 2.54 3.337(4) 140.8 1_565
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
O4 S1 C1 C2 179.1(2) . . . . ?
O3 S1 C1 C2 -45.1(3) . . . . ?
F1 S1 C1 C2 66.6(2) . . . . ?
O4 S1 C1 S2 0.7(2) . . . . ?
O3 S1 C1 S2 136.47(18) . . . . ?
F1 S1 C1 S2 -111.78(17) . . . . ?
C10 S2 C1 C2 125.3(2) . . . . ?
C11 S2 C1 C2 -126.5(2) . . . . ?
C10 S2 C1 S1 -56.3(2) . . . . ?
C11 S2 C1 S1 51.9(2) . . . . ?
S1 C1 C2 O1 -7.0(4) . . . . ?
S2 C1 C2 O1 171.5(2) . . . . ?
S1 C1 C2 C3 176.5(2) . . . . ?
S2 C1 C2 C3 -5.1(4) . . . . ?
O1 C2 C3 C4 -44.4(4) . . . . ?
C1 C2 C3 C4 132.3(3) . . . . ?
O1 C2 C3 C8 131.0(3) . . . . ?
C1 C2 C3 C8 -52.4(4) . . . . ?
C8 C3 C4 C5 2.9(5) . . . . ?
C2 C3 C4 C5 178.6(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C7 -2.0(6) . . . . ?
C5 C6 C7 C8 1.6(5) . . . . ?
C9 O2 C8 C7 3.6(4) . . . . ?
C9 O2 C8 C3 -174.7(2) . . . . ?
C6 C7 C8 O2 -177.3(3) . . . . ?
C6 C7 C8 C3 1.0(4) . . . . ?
C4 C3 C8 O2 175.2(2) . . . . ?
C2 C3 C8 O2 -0.1(4) . . . . ?
C4 C3 C8 C7 -3.2(4) . . . . ?
C2 C3 C8 C7 -178.6(3) . . . . ?
O7 S3 C12 C13 -44.7(3) . . . . ?
O8 S3 C12 C13 178.9(2) . . . . ?
F2 S3 C12 C13 66.8(2) . . . . ?
O7 S3 C12 S4 138.4(2) . . . . ?
O8 S3 C12 S4 2.0(2) . . . . ?
F2 S3 C12 S4 -110.03(19) . . . . ?
C21 S4 C12 C13 129.3(2) . . . . ?
C22 S4 C12 C13 -121.3(2) . . . . ?
C21 S4 C12 S3 -53.8(2) . . . . ?
C22 S4 C12 S3 55.6(2) . . . . ?
S3 C12 C13 O5 -7.9(4) . . . . ?
S4 C12 C13 O5 169.1(2) . . . . ?
S3 C12 C13 C14 174.9(2) . . . . ?
S4 C12 C13 C14 -8.2(4) . . . . ?
O5 C13 C14 C15 -51.5(4) . . . . ?
C12 C13 C14 C15 125.8(3) . . . . ?
O5 C13 C14 C19 125.2(3) . . . . ?
C12 C13 C14 C19 -57.5(4) . . . . ?
C19 C14 C15 C16 1.4(4) . . . . ?
C13 C14 C15 C16 178.3(3) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C20 O6 C19 C18 1.2(5) . . . . ?
C20 O6 C19 C14 -176.4(3) . . . . ?
C17 C18 C19 O6 -177.4(3) . . . . ?
C17 C18 C19 C14 0.1(5) . . . . ?
C15 C14 C19 O6 176.7(2) . . . . ?
C13 C14 C19 O6 0.1(4) . . . . ?
C15 C14 C19 C18 -1.0(4) . . . . ?
C13 C14 C19 C18 -177.6(3) . . . . ?
