#------------------------------------------------------------------------------
#$Date: 2021-01-06 05:04:43 +0200 (Wed, 06 Jan 2021) $
#$Revision: 260551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060234.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_7060234
loop_
_publ_author_name
'Grudova, Mariya V.'
'Gil, Diego M.'
'Khrustalev, Victor N.'
'Nikitina, Eugeniya V.'
'Sinelshchikova, Anna A.'
'Grigoriev, Mikhail S.'
'Kletskov, Alexey V.'
'Frontera, Antonio'
'Zubkov, Fedor I.'
_publ_section_title
;
 Synthesis, X-ray characterization and theoretical study of
 3a,6:7,9a-diepoxybenzo[de]isoquinoline derivatives: on the importance of
 F⋯O interactions
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20167
_journal_page_last               20180
_journal_paper_doi               10.1039/D0NJ04328A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C20 H14 F7 N O4 S'
_chemical_formula_sum            'C20 H14 F7 N O4 S'
_chemical_formula_weight         497.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-18 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.930(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3306(4)
_cell_length_b                   10.6264(3)
_cell_length_c                   15.1459(4)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.55
_cell_volume                     1954.84(10)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31844
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         3.835
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0563P)²+0.5217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4082
_reflns_number_total             5677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04328a2.cif
_cod_data_source_block           7a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060234
_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   0.893
_shelx_estimated_absorpt_t_max   0.921
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.72434(4) 0.25541(4) 0.58957(3) 0.04730(13) Uani 1 1 d . . . . .
F1 F 0.95120(11) 0.44704(17) 0.31044(9) 0.0905(5) Uani 1 1 d . . . . .
F2 F 0.80767(10) 0.68961(12) 0.65211(8) 0.0646(3) Uani 1 1 d . . . . .
F3 F 0.73843(10) 0.82153(9) 0.73184(10) 0.0696(4) Uani 1 1 d . . . . .
F4 F 0.88951(10) 0.73206(13) 0.78312(9) 0.0725(4) Uani 1 1 d . . . . .
F5 F 0.78576(10) 0.78391(12) 0.93013(9) 0.0702(4) Uani 1 1 d . . . . .
F6 F 0.62195(10) 0.83637(10) 0.87584(8) 0.0667(3) Uani 1 1 d . . . . .
F7 F 0.65190(14) 0.71434(14) 0.98861(8) 0.0837(4) Uani 1 1 d . . . . .
O1 O 0.73125(11) 0.41385(10) 0.84477(7) 0.0475(3) Uani 1 1 d . . . . .
O2 O 0.55824(9) 0.49716(10) 0.74988(7) 0.0393(3) Uani 1 1 d . . . . .
O3 O 0.79084(15) 0.16049(12) 0.63879(10) 0.0715(4) Uani 1 1 d . . . . .
O4 O 0.61343(12) 0.22875(13) 0.54911(10) 0.0640(4) Uani 1 1 d . . . . .
N2 N 0.71874(11) 0.37392(12) 0.65863(8) 0.0399(3) Uani 1 1 d . . . . .
C1 C 0.64881(13) 0.48036(15) 0.62153(10) 0.0390(3) Uani 1 1 d . . . . .
H1A H 0.580686 0.448688 0.587012 0.047 Uiso 1 1 calc R U . . .
H1B H 0.686351 0.528862 0.581666 0.047 Uiso 1 1 calc R U . . .
C3B C 0.72694(11) 0.60372(12) 0.76856(9) 0.0302(3) Uani 1 1 d . . . . .
C3 C 0.82353(14) 0.40652(16) 0.71712(11) 0.0434(4) Uani 1 1 d . . . . .
H3A H 0.869406 0.454702 0.683495 0.052 Uiso 1 1 calc R U . . .
H3B H 0.862768 0.330258 0.738396 0.052 Uiso 1 1 calc R U . . .
C3A C 0.80040(13) 0.48263(14) 0.79561(10) 0.0385(3) Uani 1 1 d . . . . .
C4 C 0.89412(17) 0.51841(19) 0.87032(13) 0.0578(5) Uani 1 1 d . . . . .
H4 H 0.968266 0.527105 0.866677 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8473(2) 0.5344(2) 0.94142(13) 0.0666(6) Uani 1 1 d . . . . .
H5 H 0.881816 0.557786 0.998549 0.080 Uiso 1 1 calc R U . . .
C6A C 0.67128(13) 0.62141(14) 0.85302(9) 0.0358(3) Uani 1 1 d . . . . .
C6 C 0.72665(18) 0.50731(17) 0.91176(11) 0.0528(5) Uani 1 1 d . . . . .
H6 H 0.687820 0.481126 0.959970 0.063 Uiso 1 1 calc R U . . .
C7 C 0.54661(13) 0.59777(15) 0.81008(11) 0.0405(3) Uani 1 1 d . . . . .
H7 H 0.498156 0.579369 0.853375 0.049 Uiso 1 1 calc R U . . .
C8 C 0.50631(14) 0.70172(16) 0.74425(12) 0.0446(4) Uani 1 1 d . . . . .
H8 H 0.458696 0.767015 0.752175 0.054 Uiso 1 1 calc R U . . .
C9A C 0.62337(11) 0.56409(13) 0.69601(9) 0.0318(3) Uani 1 1 d . . . . .
C9 C 0.55269(13) 0.68067(15) 0.67315(11) 0.0408(3) Uani 1 1 d . . . . .
H9 H 0.543932 0.727268 0.620424 0.049 Uiso 1 1 calc R U . . .
C10 C 0.79016(13) 0.71237(15) 0.73538(11) 0.0405(3) Uani 1 1 d . . . . .
C11 C 0.68359(16) 0.74079(17) 0.90996(11) 0.0480(4) Uani 1 1 d . . . . .
C12 C 0.79362(13) 0.31109(14) 0.50520(10) 0.0375(3) Uani 1 1 d . . . . .
C13 C 0.90771(15) 0.3043(2) 0.51675(13) 0.0555(5) Uani 1 1 d . . . . .
H13 H 0.947820 0.268925 0.568428 0.067 Uiso 1 1 calc R U . . .
C14 C 0.96066(16) 0.3507(2) 0.45046(15) 0.0662(6) Uani 1 1 d . . . . .
H14 H 1.036999 0.347670 0.456881 0.079 Uiso 1 1 calc R U . . .
C15 C 0.89894(15) 0.4012(2) 0.37519(13) 0.0545(5) Uani 1 1 d . . . . .
C16 C 0.78708(15) 0.40882(17) 0.36241(12) 0.0466(4) Uani 1 1 d . . . . .
H16 H 0.747649 0.443890 0.310348 0.056 Uiso 1 1 calc R U . . .
C17 C 0.73380(13) 0.36318(16) 0.42862(11) 0.0408(3) Uani 1 1 d . . . . .
H17 H 0.657469 0.367515 0.421638 0.049 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'
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
_geom_angle_publ_flag
O3 S1 O4 120.39(10) . . ?
O3 S1 N2 107.00(8) . . ?
O4 S1 N2 106.41(8) . . ?
O3 S1 C12 108.08(9) . . ?
O4 S1 C12 107.73(8) . . ?
N2 S1 C12 106.46(7) . . ?
C3A O1 C6 96.61(12) . . ?
C7 O2 C9A 96.90(10) . . ?
C1 N2 C3 116.27(12) . . ?
C1 N2 S1 115.53(10) . . ?
C3 N2 S1 115.63(10) . . ?
N2 C1 C9A 110.52(12) . . ?
N2 C1 H1A 109.5 . . ?
C9A C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
C9A C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C10 C3B C6A 119.98(12) . . ?
C10 C3B C3A 113.42(12) . . ?
C6A C3B C3A 101.41(11) . . ?
C10 C3B C9A 111.57(11) . . ?
C6A C3B C9A 100.57(11) . . ?
C3A C3B C9A 108.56(11) . . ?
N2 C3 C3A 109.55(13) . . ?
N2 C3 H3A 109.8 . . ?
C3A C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C3A C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
O1 C3A C3 110.41(13) . . ?
O1 C3A C4 100.70(14) . . ?
C3 C3A C4 119.95(14) . . ?
O1 C3A C3B 100.62(11) . . ?
C3 C3A C3B 114.17(12) . . ?
C4 C3A C3B 108.44(13) . . ?
C5 C4 C3A 104.86(18) . . ?
C5 C4 H4 127.6 . . ?
C3A C4 H4 127.6 . . ?
C4 C5 C6 106.34(16) . . ?
C4 C5 H5 126.8 . . ?
C6 C5 H5 126.8 . . ?
C11 C6A C3B 123.16(13) . . ?
C11 C6A C7 111.04(13) . . ?
C3B C6A C7 100.19(11) . . ?
C11 C6A C6 109.08(12) . . ?
C3B C6A C6 99.19(12) . . ?
C7 C6A C6 113.74(14) . . ?
O1 C6 C5 100.77(15) . . ?
O1 C6 C6A 101.48(12) . . ?
C5 C6 C6A 109.18(16) . . ?
O1 C6 H6 114.6 . . ?
C5 C6 H6 114.6 . . ?
C6A C6 H6 114.6 . . ?
O2 C7 C8 100.58(12) . . ?
O2 C7 C6A 100.59(11) . . ?
C8 C7 C6A 109.89(13) . . ?
O2 C7 H7 114.7 . . ?
C8 C7 H7 114.7 . . ?
C6A C7 H7 114.7 . . ?
C9 C8 C7 105.90(14) . . ?
C9 C8 H8 127.0 . . ?
C7 C8 H8 127.0 . . ?
O2 C9A C1 110.03(12) . . ?
O2 C9A C9 100.32(11) . . ?
C1 C9A C9 119.64(12) . . ?
O2 C9A C3B 101.57(10) . . ?
C1 C9A C3B 115.21(12) . . ?
C9 C9A C3B 107.58(11) . . ?
C8 C9 C9A 105.30(14) . . ?
C8 C9 H9 127.4 . . ?
C9A C9 H9 127.4 . . ?
F3 C10 F4 106.12(14) . . ?
F3 C10 F2 106.01(14) . . ?
F4 C10 F2 104.96(14) . . ?
F3 C10 C3B 114.05(13) . . ?
F4 C10 C3B 114.57(13) . . ?
F2 C10 C3B 110.39(13) . . ?
F6 C11 F5 106.53(15) . . ?
F6 C11 F7 105.78(15) . . ?
F5 C11 F7 106.12(15) . . ?
F6 C11 C6A 115.08(14) . . ?
F5 C11 C6A 114.54(14) . . ?
F7 C11 C6A 108.10(15) . . ?
C17 C12 C13 120.67(15) . . ?
C17 C12 S1 119.35(12) . . ?
C13 C12 S1 119.97(13) . . ?
C14 C13 C12 119.06(17) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 118.82(17) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
F1 C15 C16 118.22(18) . . ?
F1 C15 C14 118.65(17) . . ?
C16 C15 C14 123.13(17) . . ?
C15 C16 C17 118.29(17) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C12 120.03(15) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
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 O3 1.4264(16) . ?
S1 O4 1.4273(15) . ?
S1 N2 1.6460(13) . ?
S1 C12 1.7577(16) . ?
F1 C15 1.353(2) . ?
F2 C10 1.338(2) . ?
F3 C10 1.3204(19) . ?
F4 C10 1.3274(19) . ?
F5 C11 1.326(2) . ?
F6 C11 1.319(2) . ?
F7 C11 1.346(2) . ?
O1 C3A 1.426(2) . ?
O1 C6 1.428(2) . ?
O2 C7 1.4283(17) . ?
O2 C9A 1.4291(17) . ?
N2 C1 1.474(2) . ?
N2 C3 1.476(2) . ?
C1 C9A 1.5115(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3B C10 1.526(2) . ?
C3B C6A 1.5639(19) . ?
C3B C3A 1.5863(19) . ?
C3B C9A 1.5912(19) . ?
C3 C3A 1.505(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3A C4 1.520(2) . ?
C4 C5 1.318(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.505(3) . ?
C5 H5 0.9300 . ?
C6A C11 1.527(2) . ?
C6A C7 1.583(2) . ?
C6A C6 1.587(2) . ?
C6 H6 0.9800 . ?
C7 C8 1.513(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.323(2) . ?
C8 H8 0.9300 . ?
C9A C9 1.520(2) . ?
C9 H9 0.9300 . ?
C12 C17 1.379(2) . ?
C12 C13 1.389(2) . ?
C13 C14 1.380(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.362(3) . ?
C16 C17 1.378(2) . ?
C16 H16 0.9300 . ?
C17 H17 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
_geom_torsion_publ_flag
O3 S1 N2 C1 -177.17(12) . . . . ?
O4 S1 N2 C1 -47.26(13) . . . . ?
C12 S1 N2 C1 67.45(13) . . . . ?
O3 S1 N2 C3 42.19(14) . . . . ?
O4 S1 N2 C3 172.10(12) . . . . ?
C12 S1 N2 C3 -73.19(13) . . . . ?
C3 N2 C1 C9A -56.11(17) . . . . ?
S1 N2 C1 C9A 163.51(10) . . . . ?
C1 N2 C3 C3A 58.81(17) . . . . ?
S1 N2 C3 C3A -160.85(11) . . . . ?
C6 O1 C3A C3 179.37(13) . . . . ?
C6 O1 C3A C4 51.60(14) . . . . ?
C6 O1 C3A C3B -59.69(13) . . . . ?
N2 C3 C3A O1 58.32(16) . . . . ?
N2 C3 C3A C4 174.62(15) . . . . ?
N2 C3 C3A C3B -54.17(18) . . . . ?
C10 C3B C3A O1 165.12(12) . . . . ?
C6A C3B C3A O1 35.12(13) . . . . ?
C9A C3B C3A O1 -70.26(13) . . . . ?
C10 C3B C3A C3 -76.65(17) . . . . ?
C6A C3B C3A C3 153.35(13) . . . . ?
C9A C3B C3A C3 47.97(17) . . . . ?
C10 C3B C3A C4 59.95(17) . . . . ?
C6A C3B C3A C4 -70.06(16) . . . . ?
C9A C3B C3A C4 -175.43(13) . . . . ?
O1 C3A C4 C5 -33.29(18) . . . . ?
C3 C3A C4 C5 -154.53(17) . . . . ?
C3B C3A C4 C5 71.82(19) . . . . ?
C3A C4 C5 C6 0.7(2) . . . . ?
C10 C3B C6A C11 -4.7(2) . . . . ?
C3A C3B C6A C11 121.05(15) . . . . ?
C9A C3B C6A C11 -127.36(14) . . . . ?
C10 C3B C6A C7 118.86(14) . . . . ?
C3A C3B C6A C7 -115.37(12) . . . . ?
C9A C3B C6A C7 -3.78(13) . . . . ?
C10 C3B C6A C6 -124.81(14) . . . . ?
C3A C3B C6A C6 0.96(14) . . . . ?
C9A C3B C6A C6 112.54(12) . . . . ?
C3A O1 C6 C5 -51.12(14) . . . . ?
C3A O1 C6 C6A 61.20(15) . . . . ?
C4 C5 C6 O1 31.99(19) . . . . ?
C4 C5 C6 C6A -74.31(19) . . . . ?
C11 C6A C6 O1 -166.88(14) . . . . ?
C3B C6A C6 O1 -36.92(16) . . . . ?
C7 C6A C6 O1 68.57(17) . . . . ?
C11 C6A C6 C5 -61.07(18) . . . . ?
C3B C6A C6 C5 68.90(15) . . . . ?
C7 C6A C6 C5 174.38(13) . . . . ?
C9A O2 C7 C8 51.43(13) . . . . ?
C9A O2 C7 C6A -61.34(12) . . . . ?
C11 C6A C7 O2 170.71(12) . . . . ?
C3B C6A C7 O2 39.06(13) . . . . ?
C6 C6A C7 O2 -65.79(14) . . . . ?
C11 C6A C7 C8 65.27(16) . . . . ?
C3B C6A C7 C8 -66.38(14) . . . . ?
C6 C6A C7 C8 -171.23(12) . . . . ?
O2 C7 C8 C9 -31.99(16) . . . . ?
C6A C7 C8 C9 73.45(16) . . . . ?
C7 O2 C9A C1 -178.84(12) . . . . ?
C7 O2 C9A C9 -51.87(13) . . . . ?
C7 O2 C9A C3B 58.65(12) . . . . ?
N2 C1 C9A O2 -65.11(15) . . . . ?
N2 C1 C9A C9 179.62(13) . . . . ?
N2 C1 C9A C3B 48.95(16) . . . . ?
C10 C3B C9A O2 -160.74(11) . . . . ?
C6A C3B C9A O2 -32.41(12) . . . . ?
C3A C3B C9A O2 73.55(13) . . . . ?
C10 C3B C9A C1 80.38(15) . . . . ?
C6A C3B C9A C1 -151.28(12) . . . . ?
C3A C3B C9A C1 -45.32(16) . . . . ?
C10 C3B C9A C9 -55.87(15) . . . . ?
C6A C3B C9A C9 72.47(13) . . . . ?
C3A C3B C9A C9 178.42(12) . . . . ?
C7 C8 C9 C9A -0.84(17) . . . . ?
O2 C9A C9 C8 33.38(15) . . . . ?
C1 C9A C9 C8 153.66(14) . . . . ?
C3B C9A C9 C8 -72.38(15) . . . . ?
C6A C3B C10 F3 -45.65(19) . . . . ?
C3A C3B C10 F3 -165.56(13) . . . . ?
C9A C3B C10 F3 71.47(17) . . . . ?
C6A C3B C10 F4 76.92(18) . . . . ?
C3A C3B C10 F4 -43.00(18) . . . . ?
C9A C3B C10 F4 -165.97(13) . . . . ?
C6A C3B C10 F2 -164.86(13) . . . . ?
C3A C3B C10 F2 75.22(16) . . . . ?
C9A C3B C10 F2 -47.75(17) . . . . ?
C3B C6A C11 F6 78.2(2) . . . . ?
C7 C6A C11 F6 -40.4(2) . . . . ?
C6 C6A C11 F6 -166.49(16) . . . . ?
C3B C6A C11 F5 -45.8(2) . . . . ?
C7 C6A C11 F5 -164.35(14) . . . . ?
C6 C6A C11 F5 69.52(19) . . . . ?
C3B C6A C11 F7 -163.87(14) . . . . ?
C7 C6A C11 F7 77.59(17) . . . . ?
C6 C6A C11 F7 -48.53(19) . . . . ?
O3 S1 C12 C17 154.42(13) . . . . ?
O4 S1 C12 C17 22.89(15) . . . . ?
N2 S1 C12 C17 -90.93(13) . . . . ?
O3 S1 C12 C13 -26.65(16) . . . . ?
O4 S1 C12 C13 -158.19(14) . . . . ?
N2 S1 C12 C13 88.00(15) . . . . ?
C17 C12 C13 C14 0.1(3) . . . . ?
S1 C12 C13 C14 -178.77(16) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 F1 179.8(2) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
F1 C15 C16 C17 -179.47(17) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C12 -0.2(3) . . . . ?
C13 C12 C17 C16 0.2(2) . . . . ?
S1 C12 C17 C16 179.11(13) . . . . ?
