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#$Date: 2021-01-06 05:04:43 +0200 (Wed, 06 Jan 2021) $
#$Revision: 260551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060238.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_7060238
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_absolute_configuration ad
_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           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                 99.951(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1261(11)
_cell_length_b                   5.3231(5)
_cell_length_c                   15.7434(14)
_cell_measurement_reflns_used    2037
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.88
_cell_measurement_theta_min      3.37
_cell_volume                     1000.92(16)
_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 0.990
_diffrn_measured_fraction_theta_max 0.992
_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  0.0547
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10943
_diffrn_reflns_point_group_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.412
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 716 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3877
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1410P)²+1.4957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2739
_reflns_Friedel_coverage         0.535
_reflns_Friedel_fraction_full    0.720
_reflns_Friedel_fraction_max     0.659
_reflns_number_gt                2506
_reflns_number_total             3877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04328a2.cif
_cod_data_source_block           7b
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7060238
_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   0.905
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.54577(19) 0.2072(5) 0.66509(15) 0.0477(6) Uani 1 1 d . . . . .
F1A F 0.4239(10) 0.890(2) 0.8897(7) 0.078(4) Uani 0.624(19) 1 d D U P . .
F2A F 0.3072(11) 0.907(3) 0.9698(9) 0.098(5) Uani 0.624(19) 1 d D U P . .
F3A F 0.4346(13) 0.622(3) 0.9885(10) 0.120(6) Uani 0.624(19) 1 d D U P . .
F1B F 0.353(2) 0.968(3) 0.9276(17) 0.109(7) Uiso 0.376(19) 1 d D . P . .
F3B F 0.4748(14) 0.676(5) 0.9381(16) 0.109(7) Uiso 0.376(19) 1 d D . P . .
F2B F 0.353(2) 0.673(5) 1.0156(12) 0.109(7) Uiso 0.376(19) 1 d D . P . .
F4A F 0.0658(11) 0.755(2) 0.9263(9) 0.128(6) Uani 0.763(19) 1 d D U P . .
F5A F 0.0264(9) 0.373(3) 0.9213(7) 0.111(5) Uani 0.763(19) 1 d D U P . .
F6A F 0.1576(10) 0.512(3) 1.0192(6) 0.112(5) Uani 0.763(19) 1 d D U P . .
F4B F 0.0084(17) 0.551(7) 0.917(2) 0.104(10) Uiso 0.237(19) 1 d D . P . .
F5B F 0.128(3) 0.327(5) 0.994(2) 0.104(10) Uiso 0.237(19) 1 d D . P . .
F6B F 0.149(3) 0.717(6) 0.993(2) 0.104(10) Uiso 0.237(19) 1 d D . P . .
F7 F 0.9023(6) 0.9589(18) 0.7075(6) 0.098(3) Uani 1 1 d . . . . .
O1 O 0.1983(5) 0.3264(13) 0.6107(4) 0.0459(15) Uani 1 1 d . . . . .
O2 O 0.2620(5) 0.2332(13) 0.7792(4) 0.0469(15) Uani 1 1 d . . . . .
O3 O 0.5224(6) 0.1277(14) 0.5757(5) 0.0583(19) Uani 1 1 d . . . . .
O4 O 0.5694(6) 0.0259(14) 0.7323(5) 0.064(2) Uani 1 1 d . . . . .
N2 N 0.4360(6) 0.3604(16) 0.6818(5) 0.048(2) Uani 1 1 d . . . . .
C1 C 0.3810(7) 0.5325(19) 0.6150(6) 0.044(2) Uani 1 1 d . . . . .
H1A H 0.386033 0.466132 0.558406 0.053 Uiso 1 1 calc R U . . .
H1B H 0.418114 0.694526 0.621109 0.053 Uiso 1 1 calc R U . . .
C3B C 0.2452(7) 0.6293(17) 0.7186(6) 0.0398(19) Uani 1 1 d . . . . .
H3BA H 0.251819 0.809562 0.730972 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4368(7) 0.444(2) 0.7721(6) 0.044(2) Uani 1 1 d . . . . .
H3A H 0.474879 0.604841 0.781904 0.053 Uiso 1 1 calc R U . . .
H3B H 0.476333 0.323044 0.812151 0.053 Uiso 1 1 calc R U . . .
C3A C 0.3176(7) 0.4693(17) 0.7862(6) 0.0387(19) Uani 1 1 d . . . . .
C4 C 0.2927(8) 0.557(2) 0.8742(6) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.1921(9) 0.474(2) 0.8778(7) 0.058(3) Uani 1 1 d . . . . .
C6A C 0.1253(7) 0.524(2) 0.7207(7) 0.049(2) Uani 1 1 d . . . . .
H6AA H 0.073449 0.651994 0.735046 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1568(9) 0.327(2) 0.7927(7) 0.056(3) Uani 1 1 d . . . . .
H6A H 0.099858 0.197592 0.794926 0.068 Uiso 1 1 calc R U . . .
C7 C 0.0925(8) 0.423(2) 0.6276(7) 0.056(3) Uani 1 1 d . . . . .
H7A H 0.030151 0.303242 0.618594 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0781(9) 0.649(2) 0.5705(7) 0.057(3) Uani 1 1 d . . . . .
H8A H 0.010670 0.714561 0.542148 0.068 Uiso 1 1 calc R U . . .
C9A C 0.2582(8) 0.5631(16) 0.6238(6) 0.039(2) Uani 1 1 d . . . . .
C9 C 0.1792(9) 0.738(2) 0.5679(6) 0.052(2) Uani 1 1 d . . . . .
H9A H 0.197576 0.878162 0.538049 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3650(9) 0.730(2) 0.9331(6) 0.074(4) Uani 1 1 d D . . . .
C11 C 0.1159(11) 0.527(3) 0.9384(8) 0.100(5) Uani 1 1 d D U . . .
C12 C 0.6580(7) 0.424(2) 0.6771(6) 0.048(2) Uani 1 1 d . . . . .
C13 C 0.6775(8) 0.560(2) 0.6061(7) 0.053(3) Uani 1 1 d . . . . .
H13A H 0.634657 0.531273 0.552089 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7622(9) 0.740(3) 0.6166(8) 0.065(3) Uani 1 1 d . . . . .
H14A H 0.777709 0.831441 0.569730 0.078 Uiso 1 1 calc R U . . .
C15 C 0.8205(8) 0.778(2) 0.6958(9) 0.062(3) Uani 1 1 d . . . . .
C16 C 0.8050(9) 0.643(3) 0.7648(9) 0.073(4) Uani 1 1 d . . . . .
H16A H 0.850689 0.672780 0.817602 0.088 Uiso 1 1 calc R U . . .
C17 C 0.7229(10) 0.460(3) 0.7595(8) 0.071(3) Uani 1 1 d . . . . .
H17A H 0.711417 0.366630 0.807201 0.085 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
O4 S1 O3 120.2(5) . . ?
O4 S1 N2 106.6(4) . . ?
O3 S1 N2 106.1(4) . . ?
O4 S1 C12 108.1(5) . . ?
O3 S1 C12 108.2(4) . . ?
N2 S1 C12 107.0(5) . . ?
C7 O1 C9A 95.9(7) . . ?
C6 O2 C3A 96.0(7) . . ?
C1 N2 C3 115.1(8) . . ?
C1 N2 S1 118.8(6) . . ?
C3 N2 S1 115.9(6) . . ?
N2 C1 C9A 109.3(7) . . ?
N2 C1 H1A 109.8 . . ?
C9A C1 H1A 109.8 . . ?
N2 C1 H1B 109.8 . . ?
C9A C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C3A C3B C6A 102.2(7) . . ?
C3A C3B C9A 113.6(7) . . ?
C6A C3B C9A 100.8(7) . . ?
C3A C3B H3BA 113.1 . . ?
C6A C3B H3BA 113.1 . . ?
C9A C3B H3BA 113.1 . . ?
N2 C3 C3A 108.6(7) . . ?
N2 C3 H3A 110.0 . . ?
C3A C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
C3A C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O2 C3A C3 111.4(7) . . ?
O2 C3A C3B 103.5(7) . . ?
C3 C3A C3B 113.5(7) . . ?
O2 C3A C4 100.0(7) . . ?
C3 C3A C4 120.1(8) . . ?
C3B C3A C4 106.3(7) . . ?
C5 C4 C10 129.7(9) . . ?
C5 C4 C3A 105.4(9) . . ?
C10 C4 C3A 124.4(9) . . ?
C4 C5 C11 131.4(11) . . ?
C4 C5 C6 104.7(8) . . ?
C11 C5 C6 123.3(10) . . ?
C6 C6A C7 116.8(9) . . ?
C6 C6A C3B 98.4(7) . . ?
C7 C6A C3B 101.1(7) . . ?
C6 C6A H6AA 113.0 . . ?
C7 C6A H6AA 113.0 . . ?
C3B C6A H6AA 113.0 . . ?
O2 C6 C6A 104.1(7) . . ?
O2 C6 C5 100.7(8) . . ?
C6A C6 C5 106.8(9) . . ?
O2 C6 H6A 114.6 . . ?
C6A C6 H6A 114.6 . . ?
C5 C6 H6A 114.6 . . ?
O1 C7 C8 100.9(8) . . ?
O1 C7 C6A 101.9(7) . . ?
C8 C7 C6A 105.9(9) . . ?
O1 C7 H7A 115.4 . . ?
C8 C7 H7A 115.4 . . ?
C6A C7 H7A 115.4 . . ?
C9 C8 C7 107.2(9) . . ?
C9 C8 H8A 126.4 . . ?
C7 C8 H8A 126.4 . . ?
O1 C9A C9 101.6(7) . . ?
O1 C9A C1 111.5(7) . . ?
C9 C9A C1 123.0(7) . . ?
O1 C9A C3B 101.5(6) . . ?
C9 C9A C3B 105.0(7) . . ?
C1 C9A C3B 111.7(8) . . ?
C8 C9 C9A 105.1(9) . . ?
C8 C9 H9A 127.5 . . ?
C9A C9 H9A 127.5 . . ?
F1B C10 F3B 108.4(15) . . ?
F3A C10 F2A 111.1(11) . . ?
F1B C10 F2B 104.7(14) . . ?
F3B C10 F2B 99.3(12) . . ?
F3A C10 F1A 106.8(12) . . ?
F2A C10 F1A 97.6(10) . . ?
F3A C10 C4 114.0(12) . . ?
F1B C10 C4 121.6(15) . . ?
F3B C10 C4 112.1(13) . . ?
F2A C10 C4 113.7(10) . . ?
F2B C10 C4 108.1(15) . . ?
F1A C10 C4 112.3(9) . . ?
F4B C11 F6B 105.7(17) . . ?
F6A C11 F5A 109.0(11) . . ?
F6A C11 F4A 106.4(12) . . ?
F5A C11 F4A 100.9(11) . . ?
F4B C11 F5B 103.7(16) . . ?
F6B C11 F5B 101.1(15) . . ?
F6A C11 C5 116.6(11) . . ?
F4B C11 C5 124(2) . . ?
F6B C11 C5 114.0(19) . . ?
F5A C11 C5 109.4(11) . . ?
F4A C11 C5 113.4(11) . . ?
F5B C11 C5 104.9(19) . . ?
C13 C12 C17 121.7(11) . . ?
C13 C12 S1 119.4(8) . . ?
C17 C12 S1 118.9(8) . . ?
C12 C13 C14 119.3(10) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C15 C14 C13 118.4(11) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
C14 C15 C16 123.0(11) . . ?
C14 C15 F7 119.1(12) . . ?
C16 C15 F7 117.9(11) . . ?
C15 C16 C17 122.0(12) . . ?
C15 C16 H16A 119.0 . . ?
C17 C16 H16A 119.0 . . ?
C16 C17 C12 115.6(12) . . ?
C16 C17 H17A 122.2 . . ?
C12 C17 H17A 122.2 . . ?
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 1.424(8) . ?
S1 O3 1.451(7) . ?
S1 N2 1.621(8) . ?
S1 C12 1.769(11) . ?
F1A C10 1.368(13) . ?
F2A C10 1.360(12) . ?
F3A C10 1.245(12) . ?
F1B C10 1.275(16) . ?
F3B C10 1.351(15) . ?
F2B C10 1.365(15) . ?
F4A C11 1.356(14) . ?
F5A C11 1.348(13) . ?
F6A C11 1.288(13) . ?
F4B C11 1.296(17) . ?
F5B C11 1.368(17) . ?
F6B C11 1.346(17) . ?
F7 C15 1.369(13) . ?
O1 C7 1.449(12) . ?
O1 C9A 1.451(10) . ?
O2 C6 1.419(12) . ?
O2 C3A 1.421(11) . ?
N2 C1 1.466(12) . ?
N2 C3 1.488(12) . ?
C1 C9A 1.528(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3B C3A 1.518(13) . ?
C3B C6A 1.564(12) . ?
C3B C9A 1.568(12) . ?
C3B H3BA 0.9800 . ?
C3 C3A 1.506(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3A C4 1.541(13) . ?
C4 C5 1.308(14) . ?
C4 C10 1.481(16) . ?
C5 C11 1.465(16) . ?
C5 C6 1.547(16) . ?
C6A C6 1.544(15) . ?
C6A C7 1.546(15) . ?
C6A H6AA 0.9800 . ?
C6 H6A 0.9800 . ?
C7 C8 1.494(16) . ?
C7 H7A 0.9800 . ?
C8 C9 1.321(14) . ?
C8 H8A 0.9300 . ?
C9A C9 1.505(14) . ?
C9 H9A 0.9300 . ?
C12 C13 1.386(14) . ?
C12 C17 1.410(15) . ?
C13 C14 1.393(15) . ?
C13 H13A 0.9300 . ?
C14 C15 1.339(16) . ?
C14 H14A 0.9300 . ?
C15 C16 1.344(18) . ?
C16 C17 1.385(19) . ?
C16 H16A 0.9300 . ?
C17 H17A 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
O4 S1 N2 C1 -170.2(7) . . . . ?
O3 S1 N2 C1 -40.9(8) . . . . ?
C12 S1 N2 C1 74.4(8) . . . . ?
O4 S1 N2 C3 46.2(8) . . . . ?
O3 S1 N2 C3 175.4(7) . . . . ?
C12 S1 N2 C3 -69.3(8) . . . . ?
C3 N2 C1 C9A -61.1(10) . . . . ?
S1 N2 C1 C9A 155.0(7) . . . . ?
C1 N2 C3 C3A 61.2(10) . . . . ?
S1 N2 C3 C3A -153.8(7) . . . . ?
C6 O2 C3A C3 -178.3(8) . . . . ?
C6 O2 C3A C3B -55.9(8) . . . . ?
C6 O2 C3A C4 53.7(8) . . . . ?
N2 C3 C3A O2 64.4(10) . . . . ?
N2 C3 C3A C3B -51.9(10) . . . . ?
N2 C3 C3A C4 -179.3(9) . . . . ?
C6A C3B C3A O2 33.3(8) . . . . ?
C9A C3B C3A O2 -74.3(8) . . . . ?
C6A C3B C3A C3 154.2(8) . . . . ?
C9A C3B C3A C3 46.6(10) . . . . ?
C6A C3B C3A C4 -71.5(9) . . . . ?
C9A C3B C3A C4 -179.2(8) . . . . ?
O2 C3A C4 C5 -35.3(10) . . . . ?
C3 C3A C4 C5 -157.4(9) . . . . ?
C3B C3A C4 C5 72.0(11) . . . . ?
O2 C3A C4 C10 152.5(9) . . . . ?
C3 C3A C4 C10 30.5(14) . . . . ?
C3B C3A C4 C10 -100.1(10) . . . . ?
C10 C4 C5 C11 2(2) . . . . ?
C3A C4 C5 C11 -169.6(12) . . . . ?
C10 C4 C5 C6 173.5(11) . . . . ?
C3A C4 C5 C6 1.9(12) . . . . ?
C3A C3B C6A C6 1.5(9) . . . . ?
C9A C3B C6A C6 118.7(8) . . . . ?
C3A C3B C6A C7 -118.1(8) . . . . ?
C9A C3B C6A C7 -0.8(9) . . . . ?
C3A O2 C6 C6A 57.7(8) . . . . ?
C3A O2 C6 C5 -52.8(8) . . . . ?
C7 C6A C6 O2 70.9(10) . . . . ?
C3B C6A C6 O2 -36.1(9) . . . . ?
C7 C6A C6 C5 176.9(8) . . . . ?
C3B C6A C6 C5 70.0(9) . . . . ?
C4 C5 C6 O2 32.2(11) . . . . ?
C11 C5 C6 O2 -155.4(11) . . . . ?
C4 C5 C6 C6A -76.3(11) . . . . ?
C11 C5 C6 C6A 96.1(12) . . . . ?
C9A O1 C7 C8 49.8(8) . . . . ?
C9A O1 C7 C6A -59.2(9) . . . . ?
C6 C6A C7 O1 -68.9(10) . . . . ?
C3B C6A C7 O1 36.4(9) . . . . ?
C6 C6A C7 C8 -174.1(8) . . . . ?
C3B C6A C7 C8 -68.8(9) . . . . ?
O1 C7 C8 C9 -32.6(10) . . . . ?
C6A C7 C8 C9 73.3(10) . . . . ?
C7 O1 C9A C9 -49.9(8) . . . . ?
C7 O1 C9A C1 177.3(7) . . . . ?
C7 O1 C9A C3B 58.2(8) . . . . ?
N2 C1 C9A O1 -62.3(9) . . . . ?
N2 C1 C9A C9 176.7(8) . . . . ?
N2 C1 C9A C3B 50.5(10) . . . . ?
C3A C3B C9A O1 73.7(8) . . . . ?
C6A C3B C9A O1 -34.8(8) . . . . ?
C3A C3B C9A C9 179.2(7) . . . . ?
C6A C3B C9A C9 70.7(8) . . . . ?
C3A C3B C9A C1 -45.3(10) . . . . ?
C6A C3B C9A C1 -153.8(7) . . . . ?
C7 C8 C9 C9A 0.5(11) . . . . ?
O1 C9A C9 C8 31.8(9) . . . . ?
C1 C9A C9 C8 157.2(9) . . . . ?
C3B C9A C9 C8 -73.6(9) . . . . ?
C5 C4 C10 F3A 96.4(16) . . . . ?
C3A C4 C10 F3A -93.5(15) . . . . ?
C5 C4 C10 F1B -82(2) . . . . ?
C3A C4 C10 F1B 88.5(18) . . . . ?
C5 C4 C10 F3B 147.8(16) . . . . ?
C3A C4 C10 F3B -42.0(17) . . . . ?
C5 C4 C10 F2A -32.4(17) . . . . ?
C3A C4 C10 F2A 137.8(11) . . . . ?
C5 C4 C10 F2B 39.4(18) . . . . ?
C3A C4 C10 F2B -150.4(14) . . . . ?
C5 C4 C10 F1A -142.0(13) . . . . ?
C3A C4 C10 F1A 28.1(14) . . . . ?
C4 C5 C11 F6A -49(2) . . . . ?
C6 C5 C11 F6A 141.2(13) . . . . ?
C4 C5 C11 F4B 142(2) . . . . ?
C6 C5 C11 F4B -29(3) . . . . ?
C4 C5 C11 F6B 10(2) . . . . ?
C6 C5 C11 F6B -160(2) . . . . ?
C4 C5 C11 F5A -172.9(13) . . . . ?
C6 C5 C11 F5A 17.0(16) . . . . ?
C4 C5 C11 F4A 75.4(17) . . . . ?
C6 C5 C11 F4A -94.8(15) . . . . ?
C4 C5 C11 F5B -100(2) . . . . ?
C6 C5 C11 F5B 90(2) . . . . ?
O4 S1 C12 C13 156.6(8) . . . . ?
O3 S1 C12 C13 24.9(10) . . . . ?
N2 S1 C12 C13 -89.0(9) . . . . ?
O4 S1 C12 C17 -25.5(10) . . . . ?
O3 S1 C12 C17 -157.1(9) . . . . ?
N2 S1 C12 C17 89.0(9) . . . . ?
C17 C12 C13 C14 -1.2(16) . . . . ?
S1 C12 C13 C14 176.7(8) . . . . ?
C12 C13 C14 C15 -1.2(16) . . . . ?
C13 C14 C15 C16 3.4(18) . . . . ?
C13 C14 C15 F7 -178.5(9) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
F7 C15 C16 C17 178.7(11) . . . . ?
C15 C16 C17 C12 0.6(19) . . . . ?
C13 C12 C17 C16 1.5(17) . . . . ?
S1 C12 C17 C16 -176.4(10) . . . . ?
