#------------------------------------------------------------------------------
#$Date: 2020-12-05 17:08:55 +0200 (Sat, 05 Dec 2020) $
#$Revision: 259566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559705.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_1559705
loop_
_publ_author_name
'Sysoiev, Dmytro'
'Huhn, Thomas'
_publ_section_title
;
 Basic enemies of photochromism: irreversible transformation of
 fluorinated diarylethenes to polyenic enamines and enols.
;
_journal_issue                   11
_journal_name_full
'Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              1511
_journal_page_last               1516
_journal_paper_doi               10.1039/d0pp00292e
_journal_volume                  19
_journal_year                    2020
_chemical_formula_moiety         'C29 H21 F4 N5 S2'
_chemical_formula_sum            'C29 H21 F4 N5 S2'
_chemical_formula_weight         579.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-12-05 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.61(2)
_cell_angle_beta                 91.07(2)
_cell_angle_gamma                96.54(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3781(16)
_cell_length_b                   13.826(4)
_cell_length_c                   15.124(4)
_cell_measurement_reflns_used    19106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      1.48
_cell_volume                     1323.3(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_unetI/netI     0.1389
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14778
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.290
_diffrn_reflns_theta_min         1.484
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
'X-SHAPE 2.07 (03-Aug-2005) Stoe & Cie, Darmstadt, Germany'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       fragment
_exptl_crystal_F_000             596
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CD2Cl2'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1975
_reflns_number_total             5138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0pp00292e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        1323.2(6)
_cod_database_code               1559705
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C1 C 1.0727(10) 0.8912(4) 0.4063(3) 0.0736(14) Uani 1 1 d . . . . .
C2 C 0.8592(8) 0.9117(3) 0.4194(3) 0.0684(13) Uani 1 1 d . . . . .
C3 C 0.7900(8) 0.9889(4) 0.3697(3) 0.0769(14) Uani 1 1 d . . . . .
C4 C 0.7301(8) 0.8706(3) 0.4816(3) 0.0711(13) Uani 1 1 d . . . . .
H4A H 0.5937 0.8918 0.4841 0.085 Uiso 1 1 calc R U . . .
C5 C 0.7730(8) 0.7986(3) 0.5449(3) 0.0708(13) Uani 1 1 d . . . . .
C6 C 0.6568(7) 0.7889(3) 0.6210(3) 0.0648(12) Uani 1 1 d . . . . .
H6A H 0.5341 0.8202 0.6318 0.078 Uiso 1 1 calc R U . . .
C7 C 0.7418(8) 0.7269(3) 0.6808(3) 0.0649(12) Uani 1 1 d . . . . .
C8 C 0.9093(7) 0.6840(3) 0.6464(3) 0.0635(12) Uani 1 1 d . . . . .
C9 C 1.0221(7) 0.6074(3) 0.6875(3) 0.0655(12) Uani 1 1 d . . . . .
H9A H 1.0770 0.6352 0.7468 0.079 Uiso 1 1 calc R U . . .
C18 C 0.8664(7) 0.5147(3) 0.7047(3) 0.0628(12) Uani 1 1 d . . . . .
C17 C 0.7267(7) 0.5315(3) 0.7848(3) 0.0658(12) Uani 1 1 d . . . . .
C16 C 0.7240(8) 0.4521(3) 0.8431(3) 0.0686(13) Uani 1 1 d . . . . .
H12A H 0.6259 0.4443 0.8894 0.082 Uiso 1 1 calc R U . . .
C15 C 0.8682(8) 0.3891(3) 0.8286(3) 0.0661(12) Uani 1 1 d . . . . .
C14 C 0.9020(8) 0.3174(3) 0.8904(3) 0.0698(13) Uani 1 1 d . . . . .
H14A H 0.8058 0.3131 0.9376 0.084 Uiso 1 1 calc R U . . .
C12 C 1.0494(8) 0.2545(3) 0.8925(3) 0.0710(13) Uani 1 1 d . . . . .
C13 C 1.2027(9) 0.2433(4) 0.8253(3) 0.0788(14) Uani 1 1 d . . . . .
C11 C 1.0558(8) 0.1920(4) 0.9675(3) 0.0726(13) Uani 1 1 d . . . . .
C22 C 0.6393(7) 0.6140(3) 0.8071(3) 0.0615(12) Uani 1 1 d . . . . .
C21 C 0.6502(7) 0.7072(3) 0.7685(3) 0.0631(12) Uani 1 1 d . . . . .
C25 C 0.5696(8) 0.7775(4) 0.8218(3) 0.0660(12) Uani 1 1 d . . . . .
C24 C 0.4441(8) 0.7259(4) 0.8936(3) 0.0695(13) Uani 1 1 d . . . . .
C23 C 0.5137(8) 0.6224(4) 0.8910(3) 0.0685(13) Uani 1 1 d . . . . .
C29 C 0.7715(8) 0.9305(3) 0.7773(3) 0.0788(14) Uani 1 1 d . . . . .
H23A H 0.7383 0.9392 0.7142 0.095 Uiso 1 1 calc R U . . .
H23B H 0.9011 0.8977 0.7816 0.095 Uiso 1 1 calc R U . . .
C28 C 0.7975(10) 1.0259(4) 0.8285(3) 0.0919(17) Uani 1 1 d . . . . .
H24A H 0.8629 1.0786 0.7922 0.110 Uiso 1 1 calc R U . . .
H24B H 0.8850 1.0230 0.8828 0.110 Uiso 1 1 calc R U . . .
C27 C 0.5751(11) 1.0410(4) 0.8504(3) 0.0949(18) Uani 1 1 d . . . . .
H25A H 0.5007 1.0643 0.7989 0.114 Uiso 1 1 calc R U . . .
H25B H 0.5720 1.0888 0.9010 0.114 Uiso 1 1 calc R U . . .
C26 C 0.4751(9) 0.9402(3) 0.8742(3) 0.0860(16) Uani 1 1 d . . . . .
H26A H 0.4942 0.9303 0.9382 0.103 Uiso 1 1 calc R U . . .
H26B H 0.3225 0.9307 0.8586 0.103 Uiso 1 1 calc R U . . .
C10 C 1.2158(7) 0.5840(3) 0.6343(3) 0.0739(13) Uani 1 1 d . . . . .
H27C H 1.3001 0.5437 0.6690 0.089 Uiso 1 1 calc R U . . .
H27B H 1.3019 0.6448 0.6215 0.089 Uiso 1 1 calc R U . . .
H27A H 1.1682 0.5486 0.5786 0.089 Uiso 1 1 calc R U . . .
C19 C 0.7359(7) 0.4796(3) 0.6203(3) 0.0668(12) Uani 1 1 d . . . . .
H28B H 0.6552 0.5329 0.6025 0.080 Uiso 1 1 calc R U . . .
H28A H 0.8348 0.4678 0.5724 0.080 Uiso 1 1 calc R U . . .
C20 C 0.5815(8) 0.3878(3) 0.6274(3) 0.0758(13) Uani 1 1 d . . . . .
H29C H 0.5037 0.3731 0.5710 0.091 Uiso 1 1 calc R U . . .
H29B H 0.4820 0.3981 0.6745 0.091 Uiso 1 1 calc R U . . .
H29A H 0.6597 0.3330 0.6411 0.091 Uiso 1 1 calc R U . . .
F4 F 0.4709(4) 0.76887(18) 0.97555(15) 0.0761(7) Uani 1 1 d . . . . .
F3 F 0.2322(5) 0.72099(19) 0.87552(16) 0.0791(8) Uani 1 1 d . . . . .
F1 F 0.3451(5) 0.55416(19) 0.89551(16) 0.0789(7) Uani 1 1 d . . . . .
F2 F 0.6342(4) 0.61444(18) 0.96542(15) 0.0798(8) Uani 1 1 d . . . . .
N2 N 1.2441(8) 0.8781(3) 0.3962(3) 0.0905(14) Uani 1 1 d . . . . .
N1 N 0.7389(7) 1.0540(3) 0.3328(3) 0.0864(13) Uani 1 1 d . . . . .
N4 N 1.3220(8) 0.2293(3) 0.7729(3) 0.1053(16) Uani 1 1 d . . . . .
N3 N 1.0605(7) 0.1427(3) 1.0260(3) 0.0848(13) Uani 1 1 d . . . . .
N5 N 0.5920(6) 0.8739(3) 0.8201(2) 0.0706(11) Uani 1 1 d . . . . .
S1 S 0.9736(2) 0.72617(9) 0.54301(7) 0.0704(4) Uani 1 1 d . . . . .
S2 S 1.0234(2) 0.41523(9) 0.73605(7) 0.0715(4) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
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
N2 C1 C2 177.8(6) . . ?
C4 C2 C1 124.4(4) . . ?
C4 C2 C3 118.9(4) . . ?
C1 C2 C3 116.3(4) . . ?
N1 C3 C2 176.8(6) . . ?
C2 C4 C5 128.7(4) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 S1 112.0(3) . . ?
C4 C5 S1 127.4(3) . . ?
C5 C6 C7 112.2(4) . . ?
C8 C7 C6 112.6(4) . . ?
C8 C7 C21 124.6(4) . . ?
C6 C7 C21 122.7(4) . . ?
C7 C8 C9 126.9(4) . . ?
C7 C8 S1 111.3(3) . . ?
C9 C8 S1 121.8(3) . . ?
C8 C9 C10 112.2(3) . . ?
C8 C9 C18 111.2(4) . . ?
C10 C9 C18 112.9(4) . . ?
C19 C18 C17 112.5(4) . . ?
C19 C18 C9 110.7(3) . . ?
C17 C18 C9 111.7(3) . . ?
C19 C18 S2 108.0(3) . . ?
C17 C18 S2 105.1(3) . . ?
C9 C18 S2 108.6(3) . . ?
C22 C17 C16 121.9(4) . . ?
C22 C17 C18 126.8(4) . . ?
C16 C17 C18 110.7(4) . . ?
C15 C16 C17 116.5(4) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 S2 113.3(3) . . ?
C14 C15 S2 125.2(4) . . ?
C12 C14 C15 130.2(4) . . ?
C14 C12 C13 124.8(4) . . ?
C14 C12 C11 118.8(4) . . ?
C13 C12 C11 116.4(4) . . ?
N4 C13 C12 176.3(5) . . ?
N3 C11 C12 179.8(6) . . ?
C17 C22 C21 132.4(4) . . ?
C17 C22 C23 121.2(4) . . ?
C21 C22 C23 106.3(4) . . ?
C25 C21 C22 113.4(4) . . ?
C25 C21 C7 123.2(4) . . ?
C22 C21 C7 123.4(4) . . ?
N5 C25 C21 131.4(4) . . ?
N5 C25 C24 120.8(4) . . ?
C21 C25 C24 107.8(4) . . ?
F4 C24 F3 104.9(4) . . ?
F4 C24 C25 115.5(4) . . ?
F3 C24 C25 110.8(4) . . ?
F4 C24 C23 111.2(4) . . ?
F3 C24 C23 110.1(4) . . ?
C25 C24 C23 104.5(4) . . ?
F1 C23 F2 105.9(4) . . ?
F1 C23 C22 114.4(4) . . ?
F2 C23 C22 112.0(4) . . ?
F1 C23 C24 110.9(4) . . ?
F2 C23 C24 107.9(4) . . ?
C22 C23 C24 105.7(4) . . ?
N5 C29 C28 103.9(4) . . ?
C29 C28 C27 102.9(5) . . ?
C28 C27 C26 104.0(4) . . ?
N5 C26 C27 103.0(4) . . ?
C20 C19 C18 116.1(4) . . ?
C25 N5 C26 125.7(4) . . ?
C25 N5 C29 123.2(4) . . ?
C26 N5 C29 109.9(4) . . ?
C5 S1 C8 91.6(2) . . ?
C15 S2 C18 92.3(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
C1 N2 1.140(6) . ?
C1 C2 1.437(7) . ?
C2 C4 1.362(6) . ?
C2 C3 1.438(7) . ?
C3 N1 1.155(5) . ?
C4 C5 1.457(6) . ?
C5 C6 1.384(5) . ?
C5 S1 1.712(5) . ?
C6 C7 1.416(6) . ?
C7 C8 1.379(6) . ?
C7 C21 1.483(6) . ?
C8 C9 1.496(6) . ?
C8 S1 1.734(4) . ?
C9 C10 1.544(6) . ?
C9 C18 1.565(6) . ?
C18 C19 1.539(6) . ?
C18 C17 1.541(6) . ?
C18 S2 1.864(4) . ?
C17 C22 1.358(6) . ?
C17 C16 1.438(6) . ?
C16 C15 1.351(6) . ?
C15 C14 1.425(6) . ?
C15 S2 1.756(4) . ?
C14 C12 1.352(6) . ?
C12 C13 1.439(7) . ?
C12 C11 1.459(6) . ?
C13 N4 1.135(5) . ?
C11 N3 1.143(5) . ?
C22 C21 1.433(6) . ?
C22 C23 1.521(6) . ?
C21 C25 1.384(6) . ?
C25 N5 1.325(5) . ?
C25 C24 1.517(6) . ?
C24 F4 1.349(5) . ?
C24 F3 1.367(5) . ?
C24 C23 1.545(6) . ?
C23 F1 1.352(5) . ?
C23 F2 1.367(5) . ?
C29 N5 1.487(6) . ?
C29 C28 1.489(6) . ?
C28 C27 1.498(7) . ?
C27 C26 1.527(7) . ?
C26 N5 1.476(5) . ?
C19 C20 1.525(6) . ?
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
C1 C2 C4 C5 -1.5(8) . . . . ?
C3 C2 C4 C5 -173.9(5) . . . . ?
C2 C4 C5 C6 158.2(5) . . . . ?
C2 C4 C5 S1 -15.6(8) . . . . ?
C4 C5 C6 C7 -170.6(4) . . . . ?
S1 C5 C6 C7 4.2(5) . . . . ?
C5 C6 C7 C8 -5.3(6) . . . . ?
C5 C6 C7 C21 178.0(4) . . . . ?
C6 C7 C8 C9 -173.5(4) . . . . ?
C21 C7 C8 C9 3.2(8) . . . . ?
C6 C7 C8 S1 4.0(5) . . . . ?
C21 C7 C8 S1 -179.3(4) . . . . ?
C7 C8 C9 C10 -174.4(4) . . . . ?
S1 C8 C9 C10 8.4(6) . . . . ?
C7 C8 C9 C18 58.0(6) . . . . ?
S1 C8 C9 C18 -119.2(4) . . . . ?
C8 C9 C18 C19 51.4(4) . . . . ?
C10 C9 C18 C19 -75.8(4) . . . . ?
C8 C9 C18 C17 -74.8(4) . . . . ?
C10 C9 C18 C17 158.0(4) . . . . ?
C8 C9 C18 S2 169.8(3) . . . . ?
C10 C9 C18 S2 42.5(4) . . . . ?
C19 C18 C17 C22 -86.2(5) . . . . ?
C9 C18 C17 C22 38.9(6) . . . . ?
S2 C18 C17 C22 156.6(4) . . . . ?
C19 C18 C17 C16 102.6(4) . . . . ?
C9 C18 C17 C16 -132.3(4) . . . . ?
S2 C18 C17 C16 -14.6(4) . . . . ?
C22 C17 C16 C15 -159.6(5) . . . . ?
C18 C17 C16 C15 12.1(6) . . . . ?
C17 C16 C15 C14 169.9(4) . . . . ?
C17 C16 C15 S2 -2.9(6) . . . . ?
C16 C15 C14 C12 -173.2(5) . . . . ?
S2 C15 C14 C12 -1.3(8) . . . . ?
C15 C14 C12 C13 -4.1(9) . . . . ?
C15 C14 C12 C11 176.3(5) . . . . ?
C16 C17 C22 C21 168.5(5) . . . . ?
C18 C17 C22 C21 -1.8(8) . . . . ?
C16 C17 C22 C23 -6.5(7) . . . . ?
C18 C17 C22 C23 -176.8(4) . . . . ?
C17 C22 C21 C25 -168.4(5) . . . . ?
C23 C22 C21 C25 7.1(5) . . . . ?
C17 C22 C21 C7 10.7(8) . . . . ?
C23 C22 C21 C7 -173.8(4) . . . . ?
C8 C7 C21 C25 145.3(5) . . . . ?
C6 C7 C21 C25 -38.3(7) . . . . ?
C8 C7 C21 C22 -33.7(7) . . . . ?
C6 C7 C21 C22 142.7(5) . . . . ?
C22 C21 C25 N5 162.9(5) . . . . ?
C7 C21 C25 N5 -16.2(8) . . . . ?
C22 C21 C25 C24 -14.5(5) . . . . ?
C7 C21 C25 C24 166.4(4) . . . . ?
N5 C25 C24 F4 -39.9(6) . . . . ?
C21 C25 C24 F4 137.9(4) . . . . ?
N5 C25 C24 F3 79.1(5) . . . . ?
C21 C25 C24 F3 -103.1(4) . . . . ?
N5 C25 C24 C23 -162.4(4) . . . . ?
C21 C25 C24 C23 15.4(5) . . . . ?
C17 C22 C23 F1 -58.5(6) . . . . ?
C21 C22 C23 F1 125.4(4) . . . . ?
C17 C22 C23 F2 62.0(6) . . . . ?
C21 C22 C23 F2 -114.1(4) . . . . ?
C17 C22 C23 C24 179.2(4) . . . . ?
C21 C22 C23 C24 3.1(5) . . . . ?
F4 C24 C23 F1 99.3(4) . . . . ?
F3 C24 C23 F1 -16.5(5) . . . . ?
C25 C24 C23 F1 -135.5(4) . . . . ?
F4 C24 C23 F2 -16.3(5) . . . . ?
F3 C24 C23 F2 -132.0(4) . . . . ?
C25 C24 C23 F2 109.0(4) . . . . ?
F4 C24 C23 C22 -136.3(4) . . . . ?
F3 C24 C23 C22 108.0(4) . . . . ?
C25 C24 C23 C22 -11.0(5) . . . . ?
N5 C29 C28 C27 -35.1(5) . . . . ?
C29 C28 C27 C26 40.7(5) . . . . ?
C28 C27 C26 N5 -29.9(5) . . . . ?
C17 C18 C19 C20 -55.9(5) . . . . ?
C9 C18 C19 C20 178.4(4) . . . . ?
S2 C18 C19 C20 59.6(4) . . . . ?
C21 C25 N5 C26 171.8(5) . . . . ?
C24 C25 N5 C26 -11.0(7) . . . . ?
C21 C25 N5 C29 -21.9(7) . . . . ?
C24 C25 N5 C29 155.2(4) . . . . ?
C27 C26 N5 C25 175.9(4) . . . . ?
C27 C26 N5 C29 8.1(5) . . . . ?
C28 C29 N5 C25 -151.4(4) . . . . ?
C28 C29 N5 C26 16.8(5) . . . . ?
C6 C5 S1 C8 -1.6(4) . . . . ?
C4 C5 S1 C8 172.7(5) . . . . ?
C7 C8 S1 C5 -1.4(4) . . . . ?
C9 C8 S1 C5 176.2(4) . . . . ?
C16 C15 S2 C18 -5.5(4) . . . . ?
C14 C15 S2 C18 -178.0(4) . . . . ?
C19 C18 S2 C15 -109.0(3) . . . . ?
C17 C18 S2 C15 11.3(3) . . . . ?
C9 C18 S2 C15 131.0(3) . . . . ?
