#------------------------------------------------------------------------------
#$Date: 2020-09-30 00:22:38 +0300 (Wed, 30 Sep 2020) $
#$Revision: 256830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518094.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_4518094
loop_
_publ_author_name
'Lin, Jin'
'Miao, Chengxia'
'Wang, Fang'
'Yang, Peiju'
'Sun, Qiangsheng'
'Sun, Wei'
_publ_section_title
;
 Effect of Ligand Topology on the Reactivity of Chiral Tetradentate
 Aminopyridine Manganese Complexes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              11857
_journal_page_last               11863
_journal_paper_doi               10.1021/acscatal.0c02634
_journal_year                    2020
_chemical_absolute_configuration R
_chemical_formula_sum            'C36 H40 F6 Mn N4 O8 S2'
_chemical_formula_weight         889.78
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2678(16)
_cell_length_b                   15.2678(16)
_cell_length_c                   17.167(2)
_cell_measurement_reflns_used    2308
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.524
_cell_measurement_theta_min      2.226
_cell_volume                     4001.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17340
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.785
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.460
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.772
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 480 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0491
_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)+(0.0324P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1621
_reflns_number_total             3527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c02634_si_002.cif
_cod_data_source_block           081030e
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4001.8(10)
_cod_database_code               4518094
_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.
;
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.797
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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
Mn1 Mn 0.66683(6) 0.66683(6) 0.0000 0.0821(5) Uani 1 2 d S T P . .
F1 F 0.4406(5) 0.5755(5) -0.1265(4) 0.225(3) Uani 1 1 d . . . . .
F2 F 0.3972(5) 0.5256(4) -0.0174(5) 0.214(3) Uani 1 1 d . . . . .
F3 F 0.3155(5) 0.6027(5) -0.0837(3) 0.215(3) Uani 1 1 d . . . . .
N1 N 0.6806(4) 0.8140(3) 0.0197(2) 0.0795(14) Uani 1 1 d . . . . .
N2 N 0.6763(4) 0.6809(4) 0.1290(2) 0.0846(14) Uani 1 1 d . . . . .
O1 O 0.5266(3) 0.6673(3) -0.0008(2) 0.1164(15) Uani 1 1 d . . . . .
O2 O 0.3840(3) 0.6985(4) 0.0502(3) 0.140(2) Uani 1 1 d . . . . .
O3 O 0.4275(4) 0.7560(4) -0.0736(3) 0.151(2) Uani 1 1 d . . . . .
O4 O 0.5666(5) 1.1726(5) 0.2070(4) 0.179(3) Uani 1 1 d . U . . .
S1 S 0.43695(15) 0.68924(17) -0.01631(11) 0.1074(7) Uani 1 1 d . . . . .
C1 C 0.7765(4) 0.8353(4) 0.0263(3) 0.0786(18) Uani 1 1 d . . . . .
H1 H 0.7938 0.8244 0.0804 0.094 Uiso 1 1 calc R U . . .
C2 C 0.7986(4) 0.9309(4) 0.0081(3) 0.096(2) Uani 1 1 d . . . . .
H2A H 0.7852 0.9426 -0.0461 0.115 Uiso 1 1 calc R U . . .
H2B H 0.7619 0.9686 0.0398 0.115 Uiso 1 1 calc R U . . .
C3 C 0.8941(5) 0.9533(5) 0.0232(4) 0.120(3) Uani 1 1 d . . . . .
H3A H 0.9049 1.0138 0.0088 0.144 Uiso 1 1 calc R U . . .
H3B H 0.9067 0.9468 0.0783 0.144 Uiso 1 1 calc R U . . .
C4 C 0.6291(4) 0.8281(5) 0.0941(3) 0.0820(18) Uani 1 1 d . . . . .
H4 H 0.5692 0.8113 0.0802 0.098 Uiso 1 1 calc R U . . .
C5 C 0.6558(4) 0.7612(5) 0.1555(4) 0.084(2) Uani 1 1 d . . . . .
C6 C 0.6552(4) 0.7772(5) 0.2354(4) 0.090(2) Uani 1 1 d . . . . .
H6 H 0.6386 0.8316 0.2546 0.108 Uiso 1 1 calc R U . . .
C7 C 0.6796(5) 0.7116(6) 0.2851(4) 0.109(3) Uani 1 1 d . . . . .
H7 H 0.6794 0.7224 0.3384 0.131 Uiso 1 1 calc R U . . .
C8 C 0.7037(5) 0.6322(5) 0.2593(4) 0.106(2) Uani 1 1 d . . . . .
H8 H 0.7211 0.5881 0.2934 0.127 Uiso 1 1 calc R U . . .
C9 C 0.7011(5) 0.6190(5) 0.1787(4) 0.099(2) Uani 1 1 d . . . . .
H9 H 0.7175 0.5647 0.1590 0.119 Uiso 1 1 calc R U . . .
C10 C 0.6369(4) 0.8623(4) -0.0442(3) 0.098(2) Uani 1 1 d . . . . .
H10A H 0.5783 0.8407 -0.0506 0.147 Uiso 1 1 calc R U . . .
H10B H 0.6690 0.8539 -0.0917 0.147 Uiso 1 1 calc R U . . .
H10C H 0.6350 0.9236 -0.0317 0.147 Uiso 1 1 calc R U . . .
C11 C 0.6201(6) 0.9194(5) 0.1236(4) 0.089(2) Uani 1 1 d . . . . .
C12 C 0.5427(6) 0.9658(6) 0.1093(4) 0.107(3) Uani 1 1 d . . . . .
H12 H 0.4989 0.9400 0.0793 0.128 Uiso 1 1 calc R U . . .
C13 C 0.5301(8) 1.0472(8) 0.1381(6) 0.134(4) Uani 1 1 d . . . . .
H13 H 0.4778 1.0763 0.1283 0.160 Uiso 1 1 calc R U . . .
C14 C 0.5940(10) 1.0871(8) 0.1817(7) 0.142(4) Uani 1 1 d . U . . .
C15 C 0.6718(7) 1.0451(8) 0.1962(4) 0.123(3) Uani 1 1 d . . . . .
H15 H 0.7156 1.0721 0.2251 0.148 Uiso 1 1 calc R U . . .
C16 C 0.6833(6) 0.9614(6) 0.1667(4) 0.105(2) Uani 1 1 d . . . . .
H16 H 0.7358 0.9325 0.1765 0.126 Uiso 1 1 calc R U . . .
C17 C 0.6307(8) 1.2119(8) 0.2455(6) 0.192(5) Uani 1 1 d . . . . .
H17A H 0.6442 1.1791 0.2917 0.288 Uiso 1 1 calc R U . . .
H17B H 0.6127 1.2700 0.2598 0.288 Uiso 1 1 calc R U . . .
H17C H 0.6818 1.2152 0.2130 0.288 Uiso 1 1 calc R U . . .
C18 C 0.3973(8) 0.5954(9) -0.0641(8) 0.158(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'
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'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O1 90.4(3) . 7 ?
O1 Mn1 N2 94.07(18) . . ?
O1 Mn1 N2 95.2(2) 7 . ?
O1 Mn1 N2 95.2(2) . 7 ?
O1 Mn1 N2 94.08(18) 7 7 ?
N2 Mn1 N2 166.9(3) . 7 ?
O1 Mn1 N1 169.53(17) . 7 ?
O1 Mn1 N1 95.2(2) 7 7 ?
N2 Mn1 N1 94.28(18) . 7 ?
N2 Mn1 N1 75.60(19) 7 7 ?
O1 Mn1 N1 95.2(2) . . ?
O1 Mn1 N1 169.53(17) 7 . ?
N2 Mn1 N1 75.61(19) . . ?
N2 Mn1 N1 94.28(18) 7 . ?
N1 Mn1 N1 80.8(3) 7 . ?
C10 N1 C1 112.7(5) . . ?
C10 N1 C4 108.6(5) . . ?
C1 N1 C4 114.3(4) . . ?
C10 N1 Mn1 109.8(4) . . ?
C1 N1 Mn1 108.3(4) . . ?
C4 N1 Mn1 102.6(4) . . ?
C9 N2 C5 119.9(5) . . ?
C9 N2 Mn1 125.9(5) . . ?
C5 N2 Mn1 114.1(4) . . ?
S1 O1 Mn1 163.0(3) . . ?
C17 O4 C14 110.4(12) . . ?
O2 S1 O3 115.5(3) . . ?
O2 S1 O1 114.9(3) . . ?
O3 S1 O1 113.1(3) . . ?
O2 S1 C18 105.2(6) . . ?
O3 S1 C18 103.1(6) . . ?
O1 S1 C18 103.0(5) . . ?
N1 C1 C2 113.9(5) . . ?
N1 C1 C1 113.1(3) . 7 ?
C2 C1 C1 107.7(4) . 7 ?
N1 C1 H1 107.2 . . ?
C2 C1 H1 107.2 . . ?
C1 C1 H1 107.2 7 . ?
C3 C2 C1 113.1(6) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C3 C2 110.5(4) 7 . ?
C3 C3 H3A 109.5 7 . ?
C2 C3 H3A 109.5 . . ?
C3 C3 H3B 109.5 7 . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C11 C4 N1 117.9(6) . . ?
C11 C4 C5 114.6(6) . . ?
N1 C4 C5 110.5(5) . . ?
C11 C4 H4 104.0 . . ?
N1 C4 H4 104.0 . . ?
C5 C4 H4 104.0 . . ?
N2 C5 C6 119.6(6) . . ?
N2 C5 C4 116.1(6) . . ?
C6 C5 C4 124.3(7) . . ?
C7 C6 C5 119.0(7) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C6 122.0(7) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 116.6(7) . . ?
C7 C8 H8 121.7 . . ?
C9 C8 H8 121.7 . . ?
N2 C9 C8 122.7(7) . . ?
N2 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 116.8(7) . . ?
C16 C11 C4 123.8(8) . . ?
C12 C11 C4 119.5(8) . . ?
C13 C12 C11 121.4(9) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.5(12) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.4(12) . . ?
C15 C14 O4 128.4(14) . . ?
C13 C14 O4 111.2(14) . . ?
C14 C15 C16 118.3(11) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C11 C16 C15 122.6(8) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F1 C18 F3 107.3(10) . . ?
F1 C18 F2 108.0(11) . . ?
F3 C18 F2 102.9(12) . . ?
F1 C18 S1 113.6(10) . . ?
F3 C18 S1 112.5(9) . . ?
F2 C18 S1 111.8(8) . . ?
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
Mn1 O1 2.142(5) . ?
Mn1 O1 2.142(5) 7 ?
Mn1 N2 2.230(4) . ?
Mn1 N2 2.231(4) 7 ?
Mn1 N1 2.282(5) 7 ?
Mn1 N1 2.282(5) . ?
F1 C18 1.295(12) . ?
F2 C18 1.333(13) . ?
F3 C18 1.298(11) . ?
N1 C10 1.481(6) . ?
N1 C1 1.505(7) . ?
N1 C4 1.514(7) . ?
N2 C9 1.328(7) . ?
N2 C5 1.344(7) . ?
O1 S1 1.433(4) . ?
O2 S1 1.406(4) . ?
O3 S1 1.423(5) . ?
O4 C17 1.325(10) . ?
O4 C14 1.438(12) . ?
S1 C18 1.759(11) . ?
C1 C2 1.530(8) . ?
C1 C1 1.557(11) 7 ?
C1 H1 0.9800 . ?
C2 C3 1.519(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C3 1.506(13) 7 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C11 1.489(9) . ?
C4 C5 1.524(8) . ?
C4 H4 0.9800 . ?
C5 C6 1.392(8) . ?
C6 C7 1.367(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.342(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.374(9) . ?
C11 C12 1.400(10) . ?
C12 C13 1.351(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(13) . ?
C15 C16 1.386(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
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
Mn1 O1 S1 O2 -129.1(10) . . . . ?
Mn1 O1 S1 O3 6.6(12) . . . . ?
Mn1 O1 S1 C18 117.1(12) . . . . ?
C10 N1 C1 C2 35.9(6) . . . . ?
C4 N1 C1 C2 -88.9(6) . . . . ?
Mn1 N1 C1 C2 157.5(4) . . . . ?
C10 N1 C1 C1 -87.6(7) . . . 7 ?
C4 N1 C1 C1 147.7(6) . . . 7 ?
Mn1 N1 C1 C1 34.1(6) . . . 7 ?
N1 C1 C2 C3 174.0(5) . . . . ?
C1 C1 C2 C3 -59.6(7) 7 . . . ?
C1 C2 C3 C3 57.0(9) . . . 7 ?
C10 N1 C4 C11 -61.1(8) . . . . ?
C1 N1 C4 C11 65.8(8) . . . . ?
Mn1 N1 C4 C11 -177.3(5) . . . . ?
C10 N1 C4 C5 164.5(5) . . . . ?
C1 N1 C4 C5 -68.7(7) . . . . ?
Mn1 N1 C4 C5 48.3(6) . . . . ?
C9 N2 C5 C6 -4.1(10) . . . . ?
Mn1 N2 C5 C6 177.0(5) . . . . ?
C9 N2 C5 C4 179.3(6) . . . . ?
Mn1 N2 C5 C4 0.4(7) . . . . ?
C11 C4 C5 N2 -171.0(6) . . . . ?
N1 C4 C5 N2 -35.0(8) . . . . ?
C11 C4 C5 C6 12.5(10) . . . . ?
N1 C4 C5 C6 148.6(6) . . . . ?
N2 C5 C6 C7 2.9(10) . . . . ?
C4 C5 C6 C7 179.2(6) . . . . ?
C5 C6 C7 C8 -0.3(11) . . . . ?
C6 C7 C8 C9 -1.1(12) . . . . ?
C5 N2 C9 C8 2.7(11) . . . . ?
Mn1 N2 C9 C8 -178.5(5) . . . . ?
C7 C8 C9 N2 -0.1(11) . . . . ?
N1 C4 C11 C16 -81.8(8) . . . . ?
C5 C4 C11 C16 50.8(9) . . . . ?
N1 C4 C11 C12 99.9(7) . . . . ?
C5 C4 C11 C12 -127.5(6) . . . . ?
C16 C11 C12 C13 -1.5(10) . . . . ?
C4 C11 C12 C13 176.9(6) . . . . ?
C11 C12 C13 C14 0.8(12) . . . . ?
C12 C13 C14 C15 0.4(14) . . . . ?
C12 C13 C14 O4 -179.3(6) . . . . ?
C17 O4 C14 C15 3.5(14) . . . . ?
C17 O4 C14 C13 -176.8(8) . . . . ?
C13 C14 C15 C16 -0.9(13) . . . . ?
O4 C14 C15 C16 178.8(7) . . . . ?
C12 C11 C16 C15 1.0(10) . . . . ?
C4 C11 C16 C15 -177.3(6) . . . . ?
C14 C15 C16 C11 0.1(11) . . . . ?
O2 S1 C18 F1 -178.3(9) . . . . ?
O3 S1 C18 F1 60.3(11) . . . . ?
O1 S1 C18 F1 -57.6(11) . . . . ?
O2 S1 C18 F3 59.6(12) . . . . ?
O3 S1 C18 F3 -61.9(11) . . . . ?
O1 S1 C18 F3 -179.7(10) . . . . ?
O2 S1 C18 F2 -55.6(10) . . . . ?
O3 S1 C18 F2 -177.1(9) . . . . ?
O1 S1 C18 F2 65.1(10) . . . . ?
