#------------------------------------------------------------------------------
#$Date: 2020-12-30 08:28:53 +0200 (Wed, 30 Dec 2020) $
#$Revision: 260223 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/89/4038941.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_4038941
loop_
_publ_author_name
'Supranovich, Vyacheslav I.'
'Dmitriev, Igor A.'
'Dilman, Alexander D.'
_publ_section_title
;
 Synthesis of tetrafluorinated piperidines from nitrones via a
 visible-light-promoted annelation reaction
;
_journal_name_full               'Beilstein Journal of Organic Chemistry'
_journal_page_first              3104
_journal_page_last               3108
_journal_paper_doi               10.3762/bjoc.16.260
_journal_volume                  16
_journal_year                    2020
_chemical_formula_moiety         'C13 H15 F4 N S'
_chemical_formula_sum            'C13 H15 F4 N S'
_chemical_formula_weight         293.32
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.2710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2686(3)
_cell_length_b                   7.4126(2)
_cell_length_c                   13.3406(3)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.81
_cell_measurement_theta_min      3.06
_cell_volume                     1309.97(5)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)
;
_computing_publication_material
;
SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)
;
_computing_structure_refinement
;
SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)
;
_computing_structure_solution
;
SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59051
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.325
_diffrn_reflns_theta_min         3.059
_diffrn_source                   'fine-focus sealed X-Ray tube'
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.6967
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0437P)²+0.4993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5116
_reflns_number_total             6357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1860-5397-16-260-S2.cif
_cod_data_source_block           SU1089
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4038941
_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   0.855
_shelx_estimated_absorpt_t_max   0.962
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 0.47129(2) 0.56600(3) 0.87727(2) 0.01870(6) Uani 1 1 d . . . . .
F1A F 0.29117(4) 0.29635(9) 0.42761(5) 0.02342(13) Uani 0.9674(7) 1 d D . P A 1
F2A F 0.15467(5) 0.29757(8) 0.51197(4) 0.02086(12) Uani 0.9674(7) 1 d D . P A 1
F3A F 0.19452(5) 0.43957(10) 0.26792(5) 0.02708(14) Uani 0.9674(7) 1 d D . P A
1
F4A F 0.11122(5) 0.20850(9) 0.32282(5) 0.02777(14) Uani 0.9674(7) 1 d D . P A 1
N1A N 0.13438(6) 0.68060(11) 0.48409(6) 0.01594(13) Uani 0.9674(7) 1 d D . P A
1
C1A C 0.23011(6) 0.58151(12) 0.47624(6) 0.01438(14) Uani 0.9674(7) 1 d D . P A
1
H1A H 0.270584 0.641824 0.424868 0.017 Uiso 0.9674(7) 1 calc R U P A 1
C2A C 0.20465(6) 0.38922(13) 0.44112(7) 0.01618(15) Uani 0.9674(7) 1 d D . P A
1
C3A C 0.13733(7) 0.38381(14) 0.34394(7) 0.01883(16) Uani 0.9674(7) 1 d D . P A
1
C4A C 0.04592(7) 0.50024(14) 0.35091(7) 0.01922(16) Uani 0.9674(7) 1 d D . P A
1
H4A H 0.000113 0.446378 0.398729 0.023 Uiso 0.9674(7) 1 calc R U P A 1
H4B H 0.009178 0.507969 0.284349 0.023 Uiso 0.9674(7) 1 calc R U P A 1
C5A C 0.07742(7) 0.68843(14) 0.38629(7) 0.01906(16) Uani 0.9674(7) 1 d D . P A
1
H5A H 0.119749 0.744774 0.336159 0.023 Uiso 0.9674(7) 1 calc R U P A 1
H5B H 0.016584 0.764195 0.392079 0.023 Uiso 0.9674(7) 1 calc R U P A 1
F1B F 0.2931(10) 0.445(3) 0.3779(13) 0.02342(13) Uani 0.0326(7) 1 d D . P A 2
F2B F 0.2089(13) 0.2502(18) 0.4575(12) 0.02086(12) Uani 0.0326(7) 1 d D . P A 2
F3B F 0.1550(14) 0.301(3) 0.2528(12) 0.02708(14) Uani 0.0326(7) 1 d D . P A 2
F4B F 0.0395(11) 0.352(3) 0.3625(14) 0.02777(14) Uani 0.0326(7) 1 d D . P A 2
N1B N 0.1713(13) 0.7275(15) 0.4455(7) 0.01594(13) Uani 0.0326(7) 1 d D . P A 2
C1B C 0.2064(10) 0.5595(18) 0.4956(11) 0.01438(14) Uani 0.0326(7) 1 d D . P A 2
H1B H 0.147970 0.527173 0.536209 0.017 Uiso 0.0326(7) 1 calc R U P A 2
C2B C 0.2002(10) 0.4158(17) 0.4129(10) 0.01618(15) Uani 0.0326(7) 1 d D . P A 2
C3B C 0.1240(10) 0.4211(19) 0.3223(10) 0.01883(16) Uani 0.0326(7) 1 d D . P A 2
C4B C 0.1122(19) 0.6099(19) 0.2838(14) 0.01922(16) Uani 0.0326(7) 1 d D . P A 2
H4C H 0.056821 0.613706 0.230808 0.023 Uiso 0.0326(7) 1 calc R U P A 2
H4D H 0.175155 0.647570 0.253312 0.023 Uiso 0.0326(7) 1 calc R U P A 2
C5B C 0.0889(15) 0.741(3) 0.3673(13) 0.01906(16) Uani 0.0326(7) 1 d D . P A 2
H5C H 0.084404 0.865732 0.340727 0.023 Uiso 0.0326(7) 1 calc R U P A 2
H5D H 0.023723 0.709836 0.395353 0.023 Uiso 0.0326(7) 1 calc R U P A 2
C6 C 0.15217(8) 0.86475(13) 0.52136(8) 0.02242(17) Uani 1 1 d D . . . .
H6A H 0.087362 0.926475 0.526531 0.027 Uiso 1 1 calc R U . A 1
H6B H 0.193200 0.930678 0.474745 0.027 Uiso 1 1 calc R U . A 1
H6C H 0.187844 0.860106 0.587686 0.027 Uiso 1 1 calc R U . A 1
C7 C 0.29208(6) 0.57543(11) 0.57513(6) 0.01483(13) Uani 1 1 d D . . . .
C8 C 0.39607(6) 0.60123(12) 0.57722(6) 0.01680(14) Uani 1 1 d . . . . .
H8 H 0.427644 0.622190 0.516139 0.020 Uiso 1 1 calc R U . . .
C9 C 0.45487(6) 0.59688(12) 0.66737(6) 0.01716(14) Uani 1 1 d . . . . .
H9 H 0.525821 0.614074 0.667404 0.021 Uiso 1 1 calc R U . . .
C10 C 0.40892(6) 0.56717(11) 0.75744(6) 0.01448(13) Uani 1 1 d . . . . .
C11 C 0.30447(6) 0.53785(13) 0.75550(6) 0.01704(14) Uani 1 1 d . . . . .
H11 H 0.272923 0.515162 0.816403 0.020 Uiso 1 1 calc R U . . .
C12 C 0.24692(6) 0.54163(13) 0.66584(6) 0.01752(15) Uani 1 1 d . . . . .
H12 H 0.176232 0.521187 0.665627 0.021 Uiso 1 1 calc R U . . .
C13 C 0.60243(7) 0.58221(14) 0.85201(8) 0.02329(17) Uani 1 1 d . . . . .
H13A H 0.643523 0.577621 0.915377 0.035 Uiso 1 1 calc R U . . .
H13B H 0.614658 0.696438 0.817769 0.035 Uiso 1 1 calc R U . . .
H13C H 0.620702 0.481424 0.809106 0.035 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'
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
C10 S1 C13 103.89(4) . . ?
C6 N1A C5A 109.17(7) . . ?
C6 N1A C1A 111.38(7) . . ?
C5A N1A C1A 110.94(7) . . ?
N1A C1A C7 112.31(7) . . ?
N1A C1A C2A 108.00(7) . . ?
C7 C1A C2A 109.75(7) . . ?
N1A C1A H1A 108.9 . . ?
C7 C1A H1A 108.9 . . ?
C2A C1A H1A 108.9 . . ?
F1A C2A F2A 106.67(7) . . ?
F1A C2A C1A 109.79(7) . . ?
F2A C2A C1A 111.00(7) . . ?
F1A C2A C3A 109.30(7) . . ?
F2A C2A C3A 106.84(7) . . ?
C1A C2A C3A 113.00(7) . . ?
F3A C3A F4A 106.22(8) . . ?
F3A C3A C4A 111.01(8) . . ?
F4A C3A C4A 111.32(8) . . ?
F3A C3A C2A 107.38(7) . . ?
F4A C3A C2A 109.10(8) . . ?
C4A C3A C2A 111.59(7) . . ?
C3A C4A C5A 109.79(7) . . ?
C3A C4A H4A 109.7 . . ?
C5A C4A H4A 109.7 . . ?
C3A C4A H4B 109.7 . . ?
C5A C4A H4B 109.7 . . ?
H4A C4A H4B 108.2 . . ?
N1A C5A C4A 110.90(8) . . ?
N1A C5A H5A 109.5 . . ?
C4A C5A H5A 109.5 . . ?
N1A C5A H5B 109.5 . . ?
C4A C5A H5B 109.5 . . ?
H5A C5A H5B 108.0 . . ?
C6 N1B C5B 106.9(10) . . ?
C6 N1B C1B 109.6(9) . . ?
C5B N1B C1B 125.5(14) . . ?
N1B C1B C7 117.1(9) . . ?
N1B C1B C2B 105.0(8) . . ?
C7 C1B C2B 124.4(10) . . ?
N1B C1B H1B 102.3 . . ?
C7 C1B H1B 102.3 . . ?
C2B C1B H1B 102.3 . . ?
F1B C2B F2B 103.8(15) . . ?
F1B C2B C1B 97.1(14) . . ?
F2B C2B C1B 108.1(12) . . ?
F1B C2B C3B 107.2(12) . . ?
F2B C2B C3B 113.7(12) . . ?
C1B C2B C3B 123.8(9) . . ?
F3B C3B F4B 108.0(14) . . ?
F3B C3B C4B 114.0(15) . . ?
F4B C3B C4B 114.3(16) . . ?
F3B C3B C2B 107.9(12) . . ?
F4B C3B C2B 101.5(12) . . ?
C4B C3B C2B 110.3(13) . . ?
C3B C4B C5B 111.6(17) . . ?
C3B C4B H4C 109.3 . . ?
C5B C4B H4C 109.3 . . ?
C3B C4B H4D 109.3 . . ?
C5B C4B H4D 109.3 . . ?
H4C C4B H4D 108.0 . . ?
N1B C5B C4B 107.6(14) . . ?
N1B C5B H5C 110.2 . . ?
C4B C5B H5C 110.2 . . ?
N1B C5B H5D 110.2 . . ?
C4B C5B H5D 110.2 . . ?
H5C C5B H5D 108.5 . . ?
N1A C6 H6A 109.5 . . ?
N1A C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1A C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 118.62(7) . . ?
C8 C7 C1A 120.11(7) . . ?
C12 C7 C1A 121.27(7) . . ?
C8 C7 C1B 136.7(8) . . ?
C12 C7 C1B 104.5(8) . . ?
C7 C8 C9 121.25(8) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.69(8) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.25(7) . . ?
C9 C10 S1 125.29(6) . . ?
C11 C10 S1 115.45(6) . . ?
C12 C11 C10 120.65(8) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 120.53(8) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 C10 1.7576(8) . ?
S1 C13 1.7952(10) . ?
F1A C2A 1.3594(10) . ?
F2A C2A 1.3661(11) . ?
F3A C3A 1.3648(11) . ?
F4A C3A 1.3700(12) . ?
N1A C6 1.4673(13) . ?
N1A C5A 1.4711(12) . ?
N1A C1A 1.4761(11) . ?
C1A C7 1.5148(11) . ?
C1A C2A 1.5320(13) . ?
C1A H1A 1.0000 . ?
C2A C3A 1.5324(12) . ?
C3A C4A 1.4957(13) . ?
C4A C5A 1.5234(14) . ?
C4A H4A 0.9900 . ?
C4A H4B 0.9900 . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
F1B C2B 1.3594(14) . ?
F2B C2B 1.3662(15) . ?
F3B C3B 1.3649(15) . ?
F4B C3B 1.3700(16) . ?
N1B C6 1.4671(16) . ?
N1B C5B 1.4711(16) . ?
N1B C1B 1.4761(15) . ?
C1B C7 1.5151(15) . ?
C1B C2B 1.5321(16) . ?
C1B H1B 1.0000 . ?
C2B C3B 1.5323(16) . ?
C3B C4B 1.4957(17) . ?
C4B C5B 1.5234(18) . ?
C4B H4C 0.9900 . ?
C4B H4D 0.9900 . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.3917(12) . ?
C7 C12 1.4033(12) . ?
C8 C9 1.3961(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.3956(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.4016(12) . ?
C11 C12 1.3821(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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
C6 N1A C1A C7 56.57(9) . . . . ?
C5A N1A C1A C7 178.40(7) . . . . ?
C6 N1A C1A C2A 177.72(7) . . . . ?
C5A N1A C1A C2A -60.45(9) . . . . ?
N1A C1A C2A F1A 176.65(7) . . . . ?
C7 C1A C2A F1A -60.61(9) . . . . ?
N1A C1A C2A F2A -65.65(8) . . . . ?
C7 C1A C2A F2A 57.08(9) . . . . ?
N1A C1A C2A C3A 54.36(9) . . . . ?
C7 C1A C2A C3A 177.09(7) . . . . ?
F1A C2A C3A F3A -52.09(10) . . . . ?
F2A C2A C3A F3A -167.16(7) . . . . ?
C1A C2A C3A F3A 70.48(10) . . . . ?
F1A C2A C3A F4A 62.62(10) . . . . ?
F2A C2A C3A F4A -52.44(9) . . . . ?
C1A C2A C3A F4A -174.81(7) . . . . ?
F1A C2A C3A C4A -173.96(8) . . . . ?
F2A C2A C3A C4A 70.98(10) . . . . ?
C1A C2A C3A C4A -51.39(10) . . . . ?
F3A C3A C4A C5A -68.44(10) . . . . ?
F4A C3A C4A C5A 173.45(8) . . . . ?
C2A C3A C4A C5A 51.31(10) . . . . ?
C6 N1A C5A C4A -172.94(8) . . . . ?
C1A N1A C5A C4A 63.95(10) . . . . ?
C3A C4A C5A N1A -58.01(10) . . . . ?
C6 N1B C1B C7 -50.1(19) . . . . ?
C5B N1B C1B C7 -179.5(15) . . . . ?
C6 N1B C1B C2B 167.3(12) . . . . ?
C5B N1B C1B C2B 37.9(19) . . . . ?
N1B C1B C2B F1B 86.8(15) . . . . ?
C7 C1B C2B F1B -52.3(18) . . . . ?
N1B C1B C2B F2B -166.2(14) . . . . ?
C7 C1B C2B F2B 55(2) . . . . ?
N1B C1B C2B C3B -29.4(19) . . . . ?
C7 C1B C2B C3B -168.5(13) . . . . ?
F1B C2B C3B F3B 54.1(17) . . . . ?
F2B C2B C3B F3B -60.1(18) . . . . ?
C1B C2B C3B F3B 165.3(15) . . . . ?
F1B C2B C3B F4B 167.4(14) . . . . ?
F2B C2B C3B F4B 53.3(17) . . . . ?
C1B C2B C3B F4B -81.4(18) . . . . ?
F1B C2B C3B C4B -71.0(17) . . . . ?
F2B C2B C3B C4B 174.9(15) . . . . ?
C1B C2B C3B C4B 40.2(19) . . . . ?
F3B C3B C4B C5B -173.6(17) . . . . ?
F4B C3B C4B C5B 62(2) . . . . ?
C2B C3B C4B C5B -52(2) . . . . ?
C6 N1B C5B C4B 175.5(16) . . . . ?
C1B N1B C5B C4B -54(2) . . . . ?
C3B C4B C5B N1B 57(3) . . . . ?
N1A C1A C7 C8 -138.12(8) . . . . ?
C2A C1A C7 C8 101.73(9) . . . . ?
N1A C1A C7 C12 42.73(11) . . . . ?
C2A C1A C7 C12 -77.42(10) . . . . ?
N1B C1B C7 C8 -75.6(16) . . . . ?
C2B C1B C7 C8 59.1(17) . . . . ?
N1B C1B C7 C12 109.5(13) . . . . ?
C2B C1B C7 C12 -115.8(15) . . . . ?
C12 C7 C8 C9 -1.05(13) . . . . ?
C1A C7 C8 C9 179.78(8) . . . . ?
C1B C7 C8 C9 -175.5(7) . . . . ?
C7 C8 C9 C10 -0.36(13) . . . . ?
C8 C9 C10 C11 1.51(13) . . . . ?
C8 C9 C10 S1 -177.54(7) . . . . ?
C13 S1 C10 C9 -6.92(9) . . . . ?
C13 S1 C10 C11 174.00(7) . . . . ?
C9 C10 C11 C12 -1.25(13) . . . . ?
S1 C10 C11 C12 177.89(7) . . . . ?
C10 C11 C12 C7 -0.18(14) . . . . ?
C8 C7 C12 C11 1.32(13) . . . . ?
C1A C7 C12 C11 -179.52(8) . . . . ?
C1B C7 C12 C11 177.4(5) . . . . ?
