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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/7/06/02/7060241.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_7060241
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 F6 I N O4 S'
_chemical_formula_sum            'C20 H14 F6 I N O4 S'
_chemical_formula_weight         605.28
_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                 106.052(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3934(3)
_cell_length_b                   16.1660(4)
_cell_length_c                   10.9810(2)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      3.05
_cell_volume                     2114.28(8)
_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 0.995
_diffrn_measured_fraction_theta_max 0.997
_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  0.0185
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28570
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         4.151
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.563
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.070
_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     318
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0422
_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)+(0.0402P)²+2.5633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4816
_reflns_number_total             6152
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04328a2.cif
_cod_data_source_block           10a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060241
_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   0.484
_shelx_estimated_absorpt_t_max   0.550
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
I1 I 0.68825(2) 0.90683(2) 0.61534(3) 0.07796(12) Uani 1 1 d . . . . .
S1 S 0.24513(6) 0.68869(4) 0.63924(7) 0.04590(16) Uani 1 1 d . . . . .
F1A F 0.3705(2) 0.5302(2) 0.3169(3) 0.0879(11) Uani 0.892(5) 1 d . . P A 1
F2A F 0.3177(3) 0.40978(17) 0.2480(3) 0.0759(9) Uani 0.892(5) 1 d . . P A 1
F3A F 0.2401(2) 0.5148(2) 0.1463(2) 0.0674(7) Uani 0.892(5) 1 d . . P A 1
F4A F 0.0853(3) 0.38399(15) 0.1060(2) 0.0742(9) Uani 0.892(5) 1 d . . P A 1
F5A F 0.1473(3) 0.29124(17) 0.2426(3) 0.0863(10) Uani 0.892(5) 1 d . . P A 1
F6A F -0.0247(3) 0.3270(2) 0.1975(3) 0.0993(13) Uani 0.892(5) 1 d . . P A 1
F1B F 0.3605(12) 0.4324(9) 0.2975(18) 0.054(3) Uiso 0.108(5) 1 d D . P A 2
F2B F 0.2202(14) 0.4720(12) 0.1419(10) 0.054(3) Uiso 0.108(5) 1 d D . P A 2
F3B F 0.3191(15) 0.5618(6) 0.2674(17) 0.054(3) Uiso 0.108(5) 1 d D . P A 2
F4B F 0.1779(9) 0.3240(12) 0.2129(16) 0.054(3) Uiso 0.108(5) 1 d D . P A 2
F5B F 0.0301(14) 0.2914(8) 0.2644(16) 0.054(3) Uiso 0.108(5) 1 d D . P A 2
F6B F 0.0177(13) 0.3713(11) 0.1055(10) 0.054(3) Uiso 0.108(5) 1 d D . P A 2
O1 O 0.03909(15) 0.54745(11) 0.38209(17) 0.0419(4) Uani 1 1 d . . . . .
O2 O 0.16626(16) 0.45107(11) 0.53712(17) 0.0433(4) Uani 1 1 d . . . . .
O3 O 0.14763(19) 0.73941(15) 0.5995(2) 0.0632(6) Uani 1 1 d . . . . .
O4 O 0.2696(2) 0.64611(15) 0.7577(2) 0.0604(6) Uani 1 1 d . . . . .
N2 N 0.23578(19) 0.61909(14) 0.5307(2) 0.0433(5) Uani 1 1 d . . . . .
C1 C 0.3145(2) 0.54907(18) 0.5574(3) 0.0458(6) Uani 1 1 d . . . . .
H1A H 0.338678 0.538635 0.647846 0.055 Uiso 1 1 calc R U . . .
H1B H 0.380225 0.562157 0.529443 0.055 Uiso 1 1 calc R U . . .
C3B C 0.1955(2) 0.48689(15) 0.3426(2) 0.0357(5) Uani 1 1 d . . . . .
C3A C 0.1254(2) 0.57028(15) 0.3264(2) 0.0373(5) Uani 1 1 d . . . . .
C3 C 0.1902(2) 0.64288(16) 0.3967(3) 0.0449(6) Uani 1 1 d . . . . .
H3A H 0.250852 0.657427 0.360694 0.054 Uiso 1 1 calc R U . . .
H3B H 0.141119 0.690428 0.389784 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0585(2) 0.57850(18) 0.1873(3) 0.0466(6) Uani 1 1 d . . . . .
H4 H 0.071254 0.615098 0.127477 0.056 Uiso 1 1 calc R U . . .
C5 C -0.0212(2) 0.5225(2) 0.1709(3) 0.0513(7) Uani 1 1 d . . . . .
H5 H -0.076165 0.510710 0.096135 0.062 Uiso 1 1 calc R U . . .
C6A C 0.1000(2) 0.42073(15) 0.3231(2) 0.0399(5) Uani 1 1 d . . . . .
C6 C -0.0054(2) 0.48078(18) 0.2985(3) 0.0461(6) Uani 1 1 d . . . . .
H6 H -0.073372 0.455491 0.311159 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1305(3) 0.38036(17) 0.4588(3) 0.0489(6) Uani 1 1 d . . . . .
H7 H 0.069844 0.348559 0.477814 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2414(3) 0.33446(19) 0.4816(3) 0.0603(8) Uani 1 1 d . . . . .
H8 H 0.251550 0.277460 0.481530 0.072 Uiso 1 1 calc R U . . .
C9A C 0.2577(2) 0.47335(16) 0.4891(2) 0.0395(5) Uani 1 1 d . . . . .
C9 C 0.3201(3) 0.39125(19) 0.5014(3) 0.0545(7) Uani 1 1 d . . . . .
H9 H 0.397181 0.383120 0.519090 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2783(2) 0.48506(19) 0.2621(3) 0.0492(6) Uani 1 1 d D . . . .
C11 C 0.0795(3) 0.35518(19) 0.2195(3) 0.0543(7) Uani 1 1 d D . . . .
C12 C 0.3626(2) 0.74974(16) 0.6381(2) 0.0422(5) Uani 1 1 d . . . . .
C13 C 0.3492(3) 0.81499(18) 0.5543(3) 0.0520(7) Uani 1 1 d . . . . .
H13 H 0.278377 0.828541 0.502700 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4428(3) 0.86026(19) 0.5479(3) 0.0560(7) Uani 1 1 d . . . . .
H14 H 0.435046 0.904453 0.491919 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5470(3) 0.83935(17) 0.6248(3) 0.0498(6) Uani 1 1 d . . . . .
C16 C 0.5613(3) 0.77364(19) 0.7085(3) 0.0550(7) Uani 1 1 d . . . . .
H16 H 0.632387 0.760024 0.759478 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4682(2) 0.72846(18) 0.7154(3) 0.0509(6) Uani 1 1 d . . . . .
H17 H 0.476232 0.684192 0.771246 0.061 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'
I I -0.4742 1.8119 '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 120.30(15) . . ?
O3 S1 N2 106.99(13) . . ?
O4 S1 N2 106.82(13) . . ?
O3 S1 C12 107.92(14) . . ?
O4 S1 C12 108.01(13) . . ?
N2 S1 C12 105.95(12) . . ?
C3A O1 C6 97.07(18) . . ?
C9A O2 C7 97.24(19) . . ?
C1 N2 C3 116.7(2) . . ?
C1 N2 S1 118.67(17) . . ?
C3 N2 S1 118.89(18) . . ?
N2 C1 C9A 109.5(2) . . ?
N2 C1 H1A 109.8 . . ?
C9A C1 H1A 109.8 . . ?
N2 C1 H1B 109.8 . . ?
C9A C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C10 C3B C6A 120.7(2) . . ?
C10 C3B C3A 112.7(2) . . ?
C6A C3B C3A 101.24(19) . . ?
C10 C3B C9A 111.5(2) . . ?
C6A C3B C9A 100.38(19) . . ?
C3A C3B C9A 109.04(19) . . ?
O1 C3A C3 109.9(2) . . ?
O1 C3A C4 100.8(2) . . ?
C3 C3A C4 120.5(2) . . ?
O1 C3A C3B 100.70(18) . . ?
C3 C3A C3B 114.0(2) . . ?
C4 C3A C3B 108.3(2) . . ?
N2 C3 C3A 108.1(2) . . ?
N2 C3 H3A 110.1 . . ?
C3A C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C3A C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C5 C4 C3A 104.9(2) . . ?
C5 C4 H4 127.6 . . ?
C3A C4 H4 127.6 . . ?
C4 C5 C6 106.2(2) . . ?
C4 C5 H5 126.9 . . ?
C6 C5 H5 126.9 . . ?
C11 C6A C3B 122.7(2) . . ?
C11 C6A C7 111.4(2) . . ?
C3B C6A C7 100.3(2) . . ?
C11 C6A C6 109.8(2) . . ?
C3B C6A C6 99.26(19) . . ?
C7 C6A C6 112.6(2) . . ?
O1 C6 C5 100.8(2) . . ?
O1 C6 C6A 101.48(19) . . ?
C5 C6 C6A 108.5(2) . . ?
O1 C6 H6 114.8 . . ?
C5 C6 H6 114.8 . . ?
C6A C6 H6 114.8 . . ?
O2 C7 C8 100.2(2) . . ?
O2 C7 C6A 101.1(2) . . ?
C8 C7 C6A 109.1(2) . . ?
O2 C7 H7 114.9 . . ?
C8 C7 H7 114.9 . . ?
C6A C7 H7 114.9 . . ?
C9 C8 C7 106.4(3) . . ?
C9 C8 H8 126.8 . . ?
C7 C8 H8 126.8 . . ?
O2 C9A C1 109.4(2) . . ?
O2 C9A C9 100.6(2) . . ?
C1 C9A C9 120.6(2) . . ?
O2 C9A C3B 101.33(19) . . ?
C1 C9A C3B 114.8(2) . . ?
C9 C9A C3B 107.5(2) . . ?
C8 C9 C9A 105.0(3) . . ?
C8 C9 H9 127.5 . . ?
C9A C9 H9 127.5 . . ?
F1B C10 F2B 110.8(9) . . ?
F1B C10 F3B 109.8(9) . . ?
F2B C10 F3B 106.5(9) . . ?
F3A C10 F2A 105.4(3) . . ?
F3A C10 F1A 105.5(3) . . ?
F2A C10 F1A 104.6(3) . . ?
F1B C10 C3B 115.8(9) . . ?
F3A C10 C3B 115.6(2) . . ?
F2B C10 C3B 108.1(9) . . ?
F3B C10 C3B 105.3(8) . . ?
F2A C10 C3B 114.2(2) . . ?
F1A C10 C3B 110.6(2) . . ?
F5A C11 F6A 107.7(3) . . ?
F6B C11 F4B 109.0(9) . . ?
F5A C11 F4A 104.8(3) . . ?
F6A C11 F4A 104.4(3) . . ?
F6B C11 F5B 107.3(9) . . ?
F4B C11 F5B 104.0(8) . . ?
F6B C11 C6A 120.8(8) . . ?
F5A C11 C6A 116.0(3) . . ?
F6A C11 C6A 109.1(3) . . ?
F4B C11 C6A 109.6(8) . . ?
F4A C11 C6A 114.1(2) . . ?
F5B C11 C6A 104.8(8) . . ?
C13 C12 C17 121.0(3) . . ?
C13 C12 S1 119.1(2) . . ?
C17 C12 S1 119.8(2) . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 I1 119.9(2) . . ?
C16 C15 I1 118.6(2) . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C12 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
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
I1 C15 2.089(3) . ?
S1 O3 1.425(2) . ?
S1 O4 1.428(2) . ?
S1 N2 1.620(2) . ?
S1 C12 1.762(3) . ?
F1A C10 1.349(4) . ?
F2A C10 1.336(4) . ?
F3A C10 1.319(4) . ?
F4A C11 1.350(4) . ?
F5A C11 1.312(4) . ?
F6A C11 1.328(4) . ?
F1B C10 1.303(9) . ?
F2B C10 1.334(9) . ?
F3B C10 1.335(8) . ?
F4B C11 1.340(9) . ?
F5B C11 1.360(8) . ?
F6B C11 1.300(8) . ?
O1 C3A 1.420(3) . ?
O1 C6 1.424(3) . ?
O2 C9A 1.422(3) . ?
O2 C7 1.425(3) . ?
N2 C1 1.470(4) . ?
N2 C3 1.474(3) . ?
C1 C9A 1.504(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3B C10 1.528(3) . ?
C3B C6A 1.566(3) . ?
C3B C3A 1.587(3) . ?
C3B C9A 1.595(3) . ?
C3A C3 1.508(4) . ?
C3A C4 1.529(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.315(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.518(4) . ?
C5 H5 0.9300 . ?
C6A C11 1.524(4) . ?
C6A C7 1.574(4) . ?
C6A C6 1.590(4) . ?
C6 H6 0.9800 . ?
C7 C8 1.521(5) . ?
C7 H7 0.9800 . ?
C8 C9 1.313(5) . ?
C8 H8 0.9300 . ?
C9A C9 1.523(4) . ?
C9 H9 0.9300 . ?
C12 C13 1.379(4) . ?
C12 C17 1.392(4) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(4) . ?
C16 C17 1.385(4) . ?
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 -169.0(2) . . . . ?
O4 S1 N2 C1 -38.9(2) . . . . ?
C12 S1 N2 C1 76.1(2) . . . . ?
O3 S1 N2 C3 38.5(2) . . . . ?
O4 S1 N2 C3 168.5(2) . . . . ?
C12 S1 N2 C3 -76.5(2) . . . . ?
C3 N2 C1 C9A -59.1(3) . . . . ?
S1 N2 C1 C9A 147.80(19) . . . . ?
C6 O1 C3A C3 179.7(2) . . . . ?
C6 O1 C3A C4 51.5(2) . . . . ?
C6 O1 C3A C3B -59.8(2) . . . . ?
C10 C3B C3A O1 165.7(2) . . . . ?
C6A C3B C3A O1 35.3(2) . . . . ?
C9A C3B C3A O1 -69.9(2) . . . . ?
C10 C3B C3A C3 -76.8(3) . . . . ?
C6A C3B C3A C3 152.9(2) . . . . ?
C9A C3B C3A C3 47.7(3) . . . . ?
C10 C3B C3A C4 60.4(3) . . . . ?
C6A C3B C3A C4 -69.9(2) . . . . ?
C9A C3B C3A C4 -175.2(2) . . . . ?
C1 N2 C3 C3A 61.3(3) . . . . ?
S1 N2 C3 C3A -145.6(2) . . . . ?
O1 C3A C3 N2 57.8(3) . . . . ?
C4 C3A C3 N2 174.2(2) . . . . ?
C3B C3A C3 N2 -54.4(3) . . . . ?
O1 C3A C4 C5 -33.2(3) . . . . ?
C3 C3A C4 C5 -154.2(3) . . . . ?
C3B C3A C4 C5 72.0(3) . . . . ?
C3A C4 C5 C6 0.9(3) . . . . ?
C10 C3B C6A C11 -3.9(4) . . . . ?
C3A C3B C6A C11 121.3(3) . . . . ?
C9A C3B C6A C11 -126.7(3) . . . . ?
C10 C3B C6A C7 120.1(2) . . . . ?
C3A C3B C6A C7 -114.7(2) . . . . ?
C9A C3B C6A C7 -2.7(2) . . . . ?
C10 C3B C6A C6 -124.7(2) . . . . ?
C3A C3B C6A C6 0.5(2) . . . . ?
C9A C3B C6A C6 112.5(2) . . . . ?
C3A O1 C6 C5 -50.8(2) . . . . ?
C3A O1 C6 C6A 60.8(2) . . . . ?
C4 C5 C6 O1 31.5(3) . . . . ?
C4 C5 C6 C6A -74.6(3) . . . . ?
C11 C6A C6 O1 -166.0(2) . . . . ?
C3B C6A C6 O1 -36.2(2) . . . . ?
C7 C6A C6 O1 69.2(3) . . . . ?
C11 C6A C6 C5 -60.4(3) . . . . ?
C3B C6A C6 C5 69.4(2) . . . . ?
C7 C6A C6 C5 174.8(2) . . . . ?
C9A O2 C7 C8 51.0(2) . . . . ?
C9A O2 C7 C6A -61.0(2) . . . . ?
C11 C6A C7 O2 169.4(2) . . . . ?
C3B C6A C7 O2 37.9(2) . . . . ?
C6 C6A C7 O2 -66.7(3) . . . . ?
C11 C6A C7 C8 64.4(3) . . . . ?
C3B C6A C7 C8 -67.0(3) . . . . ?
C6 C6A C7 C8 -171.7(2) . . . . ?
O2 C7 C8 C9 -31.7(3) . . . . ?
C6A C7 C8 C9 73.8(3) . . . . ?
C7 O2 C9A C1 -179.7(2) . . . . ?
C7 O2 C9A C9 -51.8(2) . . . . ?
C7 O2 C9A C3B 58.7(2) . . . . ?
N2 C1 C9A O2 -63.6(3) . . . . ?
N2 C1 C9A C9 -179.4(2) . . . . ?
N2 C1 C9A C3B 49.5(3) . . . . ?
C10 C3B C9A O2 -162.2(2) . . . . ?
C6A C3B C9A O2 -33.1(2) . . . . ?
C3A C3B C9A O2 72.7(2) . . . . ?
C10 C3B C9A C1 80.0(3) . . . . ?
C6A C3B C9A C1 -150.9(2) . . . . ?
C3A C3B C9A C1 -45.1(3) . . . . ?
C10 C3B C9A C9 -57.1(3) . . . . ?
C6A C3B C9A C9 71.9(2) . . . . ?
C3A C3B C9A C9 177.8(2) . . . . ?
C7 C8 C9 C9A -0.7(3) . . . . ?
O2 C9A C9 C8 33.2(3) . . . . ?
C1 C9A C9 C8 153.4(3) . . . . ?
C3B C9A C9 C8 -72.4(3) . . . . ?
C6A C3B C10 F1B -80.5(9) . . . . ?
C3A C3B C10 F1B 159.9(9) . . . . ?
C9A C3B C10 F1B 36.8(9) . . . . ?
C6A C3B C10 F3A 78.2(3) . . . . ?
C3A C3B C10 F3A -41.4(3) . . . . ?
C9A C3B C10 F3A -164.5(3) . . . . ?
C6A C3B C10 F2B 44.5(9) . . . . ?
C3A C3B C10 F2B -75.1(9) . . . . ?
C9A C3B C10 F2B 161.8(9) . . . . ?
C6A C3B C10 F3B 158.1(8) . . . . ?
C3A C3B C10 F3B 38.5(9) . . . . ?
C9A C3B C10 F3B -84.6(8) . . . . ?
C6A C3B C10 F2A -44.4(4) . . . . ?
C3A C3B C10 F2A -164.0(3) . . . . ?
C9A C3B C10 F2A 72.9(3) . . . . ?
C6A C3B C10 F1A -162.1(3) . . . . ?
C3A C3B C10 F1A 78.3(3) . . . . ?
C9A C3B C10 F1A -44.7(3) . . . . ?
C3B C6A C11 F6B -85.2(10) . . . . ?
C7 C6A C11 F6B 156.0(9) . . . . ?
C6 C6A C11 F6B 30.5(10) . . . . ?
C3B C6A C11 F5A 79.0(4) . . . . ?
C7 C6A C11 F5A -39.8(4) . . . . ?
C6 C6A C11 F5A -165.3(3) . . . . ?
C3B C6A C11 F6A -159.3(3) . . . . ?
C7 C6A C11 F6A 82.0(4) . . . . ?
C6 C6A C11 F6A -43.5(4) . . . . ?
C3B C6A C11 F4B 42.7(9) . . . . ?
C7 C6A C11 F4B -76.0(9) . . . . ?
C6 C6A C11 F4B 158.5(8) . . . . ?
C3B C6A C11 F4A -43.0(4) . . . . ?
C7 C6A C11 F4A -161.7(3) . . . . ?
C6 C6A C11 F4A 72.8(3) . . . . ?
C3B C6A C11 F5B 153.8(8) . . . . ?
C7 C6A C11 F5B 35.0(8) . . . . ?
C6 C6A C11 F5B -90.5(8) . . . . ?
O3 S1 C12 C13 -28.7(3) . . . . ?
O4 S1 C12 C13 -160.2(2) . . . . ?
N2 S1 C12 C13 85.6(2) . . . . ?
O3 S1 C12 C17 155.4(2) . . . . ?
O4 S1 C12 C17 23.9(3) . . . . ?
N2 S1 C12 C17 -90.3(2) . . . . ?
C17 C12 C13 C14 -0.4(4) . . . . ?
S1 C12 C13 C14 -176.3(2) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C13 C14 C15 I1 179.8(2) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
I1 C15 C16 C17 -179.9(2) . . . . ?
C15 C16 C17 C12 0.2(5) . . . . ?
C13 C12 C17 C16 0.3(5) . . . . ?
S1 C12 C17 C16 176.1(2) . . . . ?
