#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/93/2229307.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229307
loop_
_publ_author_name
'Wu, Chunli'
'Li, Pan'
'Shi, Xiufang'
'Pan, Xiaotao'
'Wu, Jizhou'
_publ_section_title
;
 6-Oxo-5-[(trifluoromethyl)sulfonyl]-1,2,4a,5,6,11b-hexahydro-1,3-dioxolo[4,5-j]phenanthridin-2-yl
 benzoate
;
_journal_coeditor_code           ZQ2082
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o382
_journal_paper_doi               10.1107/S1600536811001085
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H16 F3 N O7 S'
_chemical_formula_moiety         'C22 H16 F3 N O7 S'
_chemical_formula_sum            'C22 H16 F3 N O7 S'
_chemical_formula_weight         495.42
_chemical_melting_point_gt       394
_chemical_melting_point_lt       397
_chemical_name_systematic
;
6-Oxo-5-[(trifluoromethyl)sulfonyl]-1,2,4a,5,6,11b-hexahydro-1,3-
dioxolo[4,5-j]phenanthridin-2-yl benzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.351(2)
_cell_angle_beta                 95.1450(10)
_cell_angle_gamma                97.0720(10)
_cell_formula_units_Z            2
_cell_length_a                   5.3521(5)
_cell_length_b                   15.5146(16)
_cell_length_c                   15.5615(14)
_cell_measurement_reflns_used    1287
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.47
_cell_volume                     1154.07(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5980
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_correction_T_min  0.9125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                2079
_reflns_number_total             4008
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2082.cif
_cod_data_source_block           I
_cod_database_code               2229307
_cod_database_fobs_code          2229307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.9593(7) 0.7149(3) 1.0563(3) 0.0459(9) Uani d . 1 . .
C C2 1.0231(6) 0.6470(3) 0.9656(3) 0.0419(9) Uani d . 1 . .
C C3 1.1954(7) 0.5870(3) 0.9721(3) 0.0493(10) Uani d . 1 . .
H H3 1.2688 0.5923 1.0309 0.059 Uiso calc R 1 . .
C C4 1.2502(7) 0.5211(3) 0.8890(3) 0.0494(10) Uani d . 1 . .
C C5 1.1403(8) 0.5127(3) 0.8020(3) 0.0535(10) Uani d . 1 . .
C C6 0.9739(8) 0.5702(3) 0.7929(3) 0.0562(11) Uani d . 1 . .
H H6 0.9031 0.5633 0.7331 0.067 Uiso calc R 1 . .
C C7 0.9146(7) 0.6395(3) 0.8768(3) 0.0428(9) Uani d . 1 . .
C C8 0.7389(7) 0.7092(3) 0.8759(2) 0.0443(9) Uani d . 1 . .
H H8 0.5712 0.6850 0.8859 0.053 Uiso calc R 1 . .
C C9 0.8435(7) 0.8052(3) 0.9615(2) 0.0447(9) Uani d . 1 . .
H H9 1.0261 0.8191 0.9598 0.054 Uiso calc R 1 . .
C C10 0.7331(8) 0.8881(3) 0.9576(3) 0.0548(10) Uani d . 1 . .
H H10 0.7630 0.9463 1.0118 0.066 Uiso calc R 1 . .
C C11 0.5952(8) 0.8810(3) 0.8797(3) 0.0629(12) Uani d . 1 . .
H H11 0.5412 0.9360 0.8806 0.075 Uiso calc R 1 . .
C C12 0.5204(8) 0.7912(3) 0.7908(3) 0.0546(11) Uani d . 1 . .
H H12 0.3471 0.7607 0.7889 0.066 Uiso calc R 1 . .
C C13 0.7022(7) 0.7217(3) 0.7835(2) 0.0516(10) Uani d . 1 . .
H H13A 0.8653 0.7460 0.7719 0.062 Uiso calc R 1 . .
H H13B 0.6342 0.6600 0.7304 0.062 Uiso calc R 1 . .
C C14 0.8693(10) 0.9435(3) 1.2227(3) 0.0640(12) Uani d . 1 . .
C C15 1.3895(9) 0.4010(3) 0.7757(3) 0.0738(13) Uani d . 1 . .
H H15A 1.3118 0.3353 0.7593 0.089 Uiso calc R 1 . .
H H15B 1.5551 0.4007 0.7549 0.089 Uiso calc R 1 . .
C C16 0.3455(10) 0.7706(4) 0.6349(3) 0.0699(13) Uani d . 1 . .
C C17 0.3822(9) 0.7953(3) 0.5552(3) 0.0614(12) Uani d . 1 A .
C C18 0.5931(11) 0.8560(4) 0.5573(3) 0.0960(17) Uani d . 1 . .
H H18 0.7191 0.8823 0.6108 0.115 Uiso calc R 1 A .
C C19 0.6226(14) 0.8790(5) 0.4820(4) 0.126(2) Uani d . 1 A .
H H19 0.7670 0.9207 0.4848 0.152 Uiso calc R 1 . .
C C20 0.4389(15) 0.8404(5) 0.4029(4) 0.1021(19) Uani d . 1 . .
H H20 0.4556 0.8571 0.3524 0.122 Uiso calc R 1 A .
C C21 0.2354(15) 0.7787(6) 0.3985(4) 0.129(3) Uani d . 1 A .
H H21 0.1123 0.7510 0.3441 0.155 Uiso calc R 1 . .
C C22 0.2078(11) 0.7562(5) 0.4739(4) 0.120(2) Uani d . 1 . .
H H22 0.0653 0.7128 0.4695 0.144 Uiso calc R 1 A .
F F1 1.0623(6) 0.9185(2) 1.2596(2) 0.1122(11) Uani d . 1 . .
F F2 0.9669(6) 1.0015(2) 1.1873(2) 0.1166(11) Uani d . 1 . .
F F3 0.7503(7) 0.9915(2) 1.2909(2) 0.1170(11) Uani d . 1 . .
N N1 0.8220(6) 0.7880(2) 1.04998(19) 0.0438(8) Uani d . 1 . .
O O1 1.0137(5) 0.7125(2) 1.13247(18) 0.0606(8) Uani d . 1 . .
O O2 0.5759(5) 0.77960(19) 1.17672(18) 0.0603(7) Uani d . 1 . .
O O3 0.4658(5) 0.87827(19) 1.09346(18) 0.0568(7) Uani d . 1 . .
O O4 1.4169(6) 0.4573(2) 0.8761(2) 0.0683(8) Uani d . 1 . .
O O5 1.2311(6) 0.4429(2) 0.7298(2) 0.0800(10) Uani d . 1 . .
O O6 0.5276(5) 0.8156(2) 0.71026(18) 0.0612(8) Uani d . 1 A .
O O7 0.145(5) 0.763(2) 0.6537(16) 0.108(3) Uani d P 0.244(15) A 1
O O7' 0.1783(13) 0.7010(8) 0.6301(5) 0.108(3) Uani d P 0.756(15) A 2
S S1 0.65022(19) 0.83949(7) 1.13126(7) 0.0482(3) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 N1 . . 120.4(3) ?
O1 C1 C2 . . 124.1(3) ?
N1 C1 C2 . . 115.5(3) ?
C7 C2 C3 . . 121.1(3) ?
C7 C2 C1 . . 122.3(3) ?
C3 C2 C1 . . 116.5(3) ?
C4 C3 C2 . . 117.7(3) ?
C4 C3 H3 . . 121.2 ?
C2 C3 H3 . . 121.2 ?
C3 C4 C5 . . 121.2(4) ?
C3 C4 O4 . . 128.8(3) ?
C5 C4 O4 . . 110.0(4) ?
C6 C5 C4 . . 122.9(4) ?
C6 C5 O5 . . 127.3(4) ?
C4 C5 O5 . . 109.8(3) ?
C5 C6 C7 . . 117.6(3) ?
C5 C6 H6 . . 121.2 ?
C7 C6 H6 . . 121.2 ?
C6 C7 C2 . . 119.5(3) ?
C6 C7 C8 . . 122.4(3) ?
C2 C7 C8 . . 118.0(3) ?
C7 C8 C9 . . 107.3(3) ?
C7 C8 C13 . . 115.1(3) ?
C9 C8 C13 . . 111.2(3) ?
C7 C8 H8 . . 107.7 ?
C9 C8 H8 . . 107.7 ?
C13 C8 H8 . . 107.7 ?
C10 C9 N1 . . 116.7(3) ?
C10 C9 C8 . . 113.9(3) ?
N1 C9 C8 . . 106.5(3) ?
C10 C9 H9 . . 106.3 ?
N1 C9 H9 . . 106.3 ?
C8 C9 H9 . . 106.3 ?
C11 C10 C9 . . 122.0(4) ?
C11 C10 H10 . . 119.0 ?
C9 C10 H10 . . 119.0 ?
C10 C11 C12 . . 124.4(4) ?
C10 C11 H11 . . 117.8 ?
C12 C11 H11 . . 117.8 ?
O6 C12 C11 . . 108.2(3) ?
O6 C12 C13 . . 108.5(3) ?
C11 C12 C13 . . 111.4(3) ?
O6 C12 H12 . . 109.6 ?
C11 C12 H12 . . 109.6 ?
C13 C12 H12 . . 109.6 ?
C12 C13 C8 . . 110.1(3) ?
C12 C13 H13A . . 109.6 ?
C8 C13 H13A . . 109.6 ?
C12 C13 H13B . . 109.6 ?
C8 C13 H13B . . 109.6 ?
H13A C13 H13B . . 108.2 ?
F3 C14 F1 . . 108.3(4) ?
F3 C14 F2 . . 108.1(4) ?
F1 C14 F2 . . 106.6(4) ?
F3 C14 S1 . . 110.0(3) ?
F1 C14 S1 . . 112.2(3) ?
F2 C14 S1 . . 111.4(3) ?
O4 C15 O5 . . 107.9(3) ?
O4 C15 H15A . . 110.1 ?
O5 C15 H15A . . 110.1 ?
O4 C15 H15B . . 110.1 ?
O5 C15 H15B . . 110.1 ?
H15A C15 H15B . . 108.4 ?
O7 C16 O7' . . 44.0(14) ?
O7 C16 O6 . . 114.1(11) ?
O7' C16 O6 . . 120.4(4) ?
O7 C16 C17 . . 118.6(12) ?
O7' C16 C17 . . 124.5(5) ?
O6 C16 C17 . . 114.2(4) ?
C22 C17 C18 . . 117.0(4) ?
C22 C17 C16 . . 120.8(5) ?
C18 C17 C16 . . 122.2(4) ?
C17 C18 C19 . . 121.3(5) ?
C17 C18 H18 . . 119.4 ?
C19 C18 H18 . . 119.4 ?
C20 C19 C18 . . 119.8(6) ?
C20 C19 H19 . . 120.1 ?
C18 C19 H19 . . 120.1 ?
C21 C20 C19 . . 119.6(5) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C20 C21 C22 . . 120.1(6) ?
C20 C21 H21 . . 119.9 ?
C22 C21 H21 . . 119.9 ?
C17 C22 C21 . . 122.1(6) ?
C17 C22 H22 . . 118.9 ?
C21 C22 H22 . . 118.9 ?
C1 N1 C9 . . 114.8(3) ?
C1 N1 S1 . . 119.7(2) ?
C9 N1 S1 . . 125.4(2) ?
C4 O4 C15 . . 105.8(3) ?
C5 O5 C15 . . 105.8(3) ?
C16 O6 C12 . . 118.9(3) ?
O3 S1 O2 . . 120.49(17) ?
O3 S1 N1 . . 109.04(14) ?
O2 S1 N1 . . 110.45(15) ?
O3 S1 C14 . . 105.4(2) ?
O2 S1 C14 . . 105.50(19) ?
N1 S1 C14 . . 104.7(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.211(4) ?
C1 N1 . 1.456(4) ?
C1 C2 . 1.472(5) ?
C2 C7 . 1.403(5) ?
C2 C3 . 1.414(5) ?
C3 C4 . 1.361(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.375(5) ?
C4 O4 . 1.379(4) ?
C5 C6 . 1.373(5) ?
C5 O5 . 1.377(4) ?
C6 C7 . 1.402(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.521(5) ?
C8 C9 . 1.526(5) ?
C8 C13 . 1.527(4) ?
C8 H8 . 0.9800 ?
C9 C10 . 1.501(5) ?
C9 N1 . 1.518(4) ?
C9 H9 . 0.9800 ?
C10 C11 . 1.318(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.479(6) ?
C11 H11 . 0.9300 ?
C12 O6 . 1.453(4) ?
C12 C13 . 1.517(5) ?
C12 H12 . 0.9800 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 F3 . 1.294(5) ?
C14 F1 . 1.313(5) ?
C14 F2 . 1.315(5) ?
C14 S1 . 1.829(4) ?
C15 O4 . 1.425(5) ?
C15 O5 . 1.435(5) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 O7 . 1.14(3) ?
C16 O7' . 1.287(9) ?
C16 O6 . 1.328(5) ?
C16 C17 . 1.464(6) ?
C17 C22 . 1.362(6) ?
C17 C18 . 1.367(6) ?
C18 C19 . 1.375(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.367(8) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.335(8) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.370(7) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
N1 S1 . 1.625(3) ?
O2 S1 . 1.422(2) ?
O3 S1 . 1.420(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C3 H3 O4 2_867 0.93 2.51 3.341(5) 149
C15 H15A O2 2_767 0.97 2.48 3.202(5) 131
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C7 . . . . 166.9(4) ?
N1 C1 C2 C7 . . . . -13.0(5) ?
O1 C1 C2 C3 . . . . -11.4(5) ?
N1 C1 C2 C3 . . . . 168.7(3) ?
C7 C2 C3 C4 . . . . -0.7(5) ?
C1 C2 C3 C4 . . . . 177.6(3) ?
C2 C3 C4 C5 . . . . -0.5(6) ?
C2 C3 C4 O4 . . . . 177.5(3) ?
C3 C4 C5 C6 . . . . 1.1(6) ?
O4 C4 C5 C6 . . . . -177.2(3) ?
C3 C4 C5 O5 . . . . 178.6(3) ?
O4 C4 C5 O5 . . . . 0.3(4) ?
C4 C5 C6 C7 . . . . -0.5(6) ?
O5 C5 C6 C7 . . . . -177.5(4) ?
C5 C6 C7 C2 . . . . -0.7(5) ?
C5 C6 C7 C8 . . . . 178.2(3) ?
C3 C2 C7 C6 . . . . 1.3(5) ?
C1 C2 C7 C6 . . . . -176.9(3) ?
C3 C2 C7 C8 . . . . -177.7(3) ?
C1 C2 C7 C8 . . . . 4.1(5) ?
C6 C7 C8 C9 . . . . -143.5(3) ?
C2 C7 C8 C9 . . . . 35.4(4) ?
C6 C7 C8 C13 . . . . -19.3(5) ?
C2 C7 C8 C13 . . . . 159.7(3) ?
C7 C8 C9 C10 . . . . 165.4(3) ?
C13 C8 C9 C10 . . . . 38.8(4) ?
C7 C8 C9 N1 . . . . -64.5(3) ?
C13 C8 C9 N1 . . . . 168.9(3) ?
N1 C9 C10 C11 . . . . -136.4(4) ?
C8 C9 C10 C11 . . . . -11.5(5) ?
C9 C10 C11 C12 . . . . 3.9(7) ?
C10 C11 C12 O6 . . . . -143.0(4) ?
C10 C11 C12 C13 . . . . -23.8(6) ?
O6 C12 C13 C8 . . . . 169.2(3) ?
C11 C12 C13 C8 . . . . 50.1(4) ?
C7 C8 C13 C12 . . . . 179.0(3) ?
C9 C8 C13 C12 . . . . -58.8(4) ?
O7 C16 C17 C22 . . . . -39.5(19) ?
O7' C16 C17 C22 . . . . 12.2(10) ?
O6 C16 C17 C22 . . . . -178.6(5) ?
O7 C16 C17 C18 . . . . 142.1(18) ?
O7' C16 C17 C18 . . . . -166.1(8) ?
O6 C16 C17 C18 . . . . 3.0(7) ?
C22 C17 C18 C19 . . . . 2.2(9) ?
C16 C17 C18 C19 . . . . -179.4(5) ?
C17 C18 C19 C20 . . . . -0.3(10) ?
C18 C19 C20 C21 . . . . -1.7(10) ?
C19 C20 C21 C22 . . . . 1.7(11) ?
C18 C17 C22 C21 . . . . -2.3(9) ?
C16 C17 C22 C21 . . . . 179.3(6) ?
C20 C21 C22 C17 . . . . 0.3(11) ?
O1 C1 N1 C9 . . . . 160.2(3) ?
C2 C1 N1 C9 . . . . -19.9(4) ?
O1 C1 N1 S1 . . . . -23.1(5) ?
C2 C1 N1 S1 . . . . 156.9(3) ?
C10 C9 N1 C1 . . . . -172.6(3) ?
C8 C9 N1 C1 . . . . 59.0(4) ?
C10 C9 N1 S1 . . . . 10.9(5) ?
C8 C9 N1 S1 . . . . -117.6(3) ?
C3 C4 O4 C15 . . . . 176.5(4) ?
C5 C4 O4 C15 . . . . -5.4(4) ?
O5 C15 O4 C4 . . . . 8.3(4) ?
C6 C5 O5 C15 . . . . -177.7(4) ?
C4 C5 O5 C15 . . . . 4.9(4) ?
O4 C15 O5 C5 . . . . -8.2(4) ?
O7 C16 O6 C12 . . . . 43.6(19) ?
O7' C16 O6 C12 . . . . -5.8(8) ?
C17 C16 O6 C12 . . . . -175.5(3) ?
C11 C12 O6 C16 . . . . -140.0(4) ?
C13 C12 O6 C16 . . . . 99.0(4) ?
C1 N1 S1 O3 . . . . -158.2(3) ?
C9 N1 S1 O3 . . . . 18.2(3) ?
C1 N1 S1 O2 . . . . -23.6(3) ?
C9 N1 S1 O2 . . . . 152.7(3) ?
C1 N1 S1 C14 . . . . 89.5(3) ?
C9 N1 S1 C14 . . . . -94.2(3) ?
F3 C14 S1 O3 . . . . 63.8(4) ?
F1 C14 S1 O3 . . . . -175.5(3) ?
F2 C14 S1 O3 . . . . -56.1(4) ?
F3 C14 S1 O2 . . . . -64.7(4) ?
F1 C14 S1 O2 . . . . 56.0(4) ?
F2 C14 S1 O2 . . . . 175.4(3) ?
F3 C14 S1 N1 . . . . 178.7(3) ?
F1 C14 S1 N1 . . . . -60.6(4) ?
F2 C14 S1 N1 . . . . 58.8(4) ?
