#------------------------------------------------------------------------------
#$Date: 2022-06-30 11:24:08 +0300 (Thu, 30 Jun 2022) $
#$Revision: 276436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/55/8105581.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_8105581
loop_
_publ_author_name
'Huang, Xiaoqin'
'Zheng, Chunhong'
'Pu, Shouzhi'
_publ_section_title
;
 Crystal structure and photochromism of
 1-(2-ethyl-5-formylthiophen-3yl)-2-(2-cyano-1,5-dimethyl-4-pyrrl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene,
 C19H14F6N2OS
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              181
_journal_page_last               183
_journal_paper_doi               10.1515/ncrs-2018-0276
_journal_volume                  234
_journal_year                    2018
_chemical_formula_sum            'C19 H14 F6 N2 O S'
_chemical_formula_weight         432.38
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 95.095(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.534(2)
_cell_length_b                   9.3008(12)
_cell_length_c                   12.7681(16)
_cell_measurement_reflns_used    2996
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.51
_cell_volume                     1955.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10436
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.922
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0466
_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)+(0.0799P)²+0.5610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2672
_reflns_number_total             3842
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0276_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105581
_shelx_shelxl_version_number     2016/6
_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   0.942
_shelx_estimated_absorpt_t_max   0.955
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
C1 C 0.47553(16) 0.3934(3) 0.3148(2) 0.0720(8) Uani 1 1 d . . . . .
C2 C 0.42253(14) 0.4505(3) 0.38700(19) 0.0519(6) Uani 1 1 d . . . . .
C3 C 0.38041(14) 0.5768(3) 0.38358(18) 0.0499(6) Uani 1 1 d . . . . .
H3A H 0.380791 0.647312 0.332008 0.060 Uiso 1 1 calc R U . . .
C4 C 0.33615(12) 0.5802(2) 0.47306(17) 0.0414(5) Uani 1 1 d . . . . .
C5 C 0.35401(13) 0.4548(2) 0.52990(17) 0.0432(5) Uani 1 1 d . . . . .
C6 C 0.32766(16) 0.4065(3) 0.6329(2) 0.0620(7) Uani 1 1 d . . . . .
H6A H 0.291166 0.476149 0.658121 0.093 Uiso 1 1 calc R U . . .
H6B H 0.300542 0.315442 0.624209 0.093 Uiso 1 1 calc R U . . .
H6C H 0.374307 0.396748 0.682840 0.093 Uiso 1 1 calc R U . . .
C7 C 0.43742(17) 0.2321(3) 0.5043(3) 0.0753(8) Uani 1 1 d . . . . .
H7A H 0.417730 0.203333 0.569662 0.113 Uiso 1 1 calc R U . . .
H7B H 0.419084 0.164955 0.450275 0.113 Uiso 1 1 calc R U . . .
H7C H 0.495701 0.233970 0.511827 0.113 Uiso 1 1 calc R U . . .
C8 C 0.28117(13) 0.6942(2) 0.50030(17) 0.0426(5) Uani 1 1 d . . . . .
C9 C 0.30608(17) 0.8490(3) 0.4920(2) 0.0624(7) Uani 1 1 d . . . . .
C10 C 0.2358(2) 0.9353(3) 0.5222(3) 0.0893(12) Uani 1 1 d . . . . .
C11 C 0.17726(17) 0.8324(3) 0.5635(2) 0.0650(7) Uani 1 1 d . . . . .
C12 C 0.20701(13) 0.6856(2) 0.53568(17) 0.0426(5) Uani 1 1 d . . . . .
C13 C 0.15538(12) 0.5595(2) 0.54905(16) 0.0407(5) Uani 1 1 d . . . . .
C14 C 0.13631(12) 0.4571(2) 0.47266(17) 0.0418(5) Uani 1 1 d . . . . .
C15 C 0.15750(15) 0.4524(3) 0.36133(17) 0.0518(6) Uani 1 1 d . . . . .
H15A H 0.188948 0.537527 0.348073 0.062 Uiso 1 1 calc R U . . .
H15B H 0.107632 0.456740 0.315284 0.062 Uiso 1 1 calc R U . . .
C16 C 0.20495(17) 0.3215(3) 0.3324(2) 0.0674(7) Uani 1 1 d . . . . .
H16A H 0.215809 0.327516 0.259951 0.101 Uiso 1 1 calc R U . . .
H16B H 0.255329 0.317334 0.375948 0.101 Uiso 1 1 calc R U . . .
H16C H 0.173845 0.236381 0.343091 0.101 Uiso 1 1 calc R U . . .
C17 C 0.11698(13) 0.5320(3) 0.64223(18) 0.0489(6) Uani 1 1 d . . . . .
H17A H 0.121809 0.591927 0.700764 0.059 Uiso 1 1 calc R U . . .
C18 C 0.07225(13) 0.4085(3) 0.6369(2) 0.0532(6) Uani 1 1 d . . . . .
C19 C 0.02688(17) 0.3477(4) 0.7188(3) 0.0753(9) Uani 1 1 d . . . . .
H19A H 0.025513 0.400424 0.780524 0.090 Uiso 1 1 calc R U . . .
F1 F 0.3078(5) 0.8874(8) 0.3844(6) 0.127(3) Uani 0.639(6) 1 d . . P A 1
F2 F 0.3678(3) 0.8793(6) 0.5749(5) 0.0914(15) Uani 0.639(6) 1 d . . P A 1
F3 F 0.1920(2) 0.9700(4) 0.4174(3) 0.0995(14) Uani 0.639(6) 1 d . . P A 1
F4 F 0.2459(5) 1.0575(6) 0.5634(6) 0.102(3) Uani 0.639(6) 1 d . . P A 1
F5 F 0.1002(2) 0.8529(4) 0.5496(6) 0.0930(15) Uani 0.639(6) 1 d . . P A 1
F6 F 0.1952(3) 0.8453(5) 0.6758(4) 0.0952(14) Uani 0.639(6) 1 d . . P A 1
F1' F 0.3461(5) 0.8829(10) 0.4172(9) 0.070(3) Uani 0.361(6) 1 d . . P A 2
F2' F 0.3794(6) 0.8795(9) 0.5144(10) 0.092(3) Uani 0.361(6) 1 d . . P A 2
F3' F 0.2302(11) 1.0631(14) 0.5088(12) 0.135(7) Uani 0.361(6) 1 d . . P A 2
F4' F 0.2823(4) 0.9628(10) 0.6449(6) 0.112(3) Uani 0.361(6) 1 d . . P A 2
F5' F 0.1138(4) 0.8736(8) 0.4785(8) 0.097(3) Uani 0.361(6) 1 d . . P A 2
F6' F 0.1426(7) 0.8555(8) 0.6442(9) 0.104(3) Uani 0.361(6) 1 d . . P A 2
N1 N 0.51758(17) 0.3460(4) 0.2589(2) 0.1059(11) Uani 1 1 d . . . . .
N2 N 0.40689(10) 0.3740(2) 0.47608(15) 0.0469(5) Uani 1 1 d . . . . .
O1 O -0.00864(14) 0.2361(3) 0.7137(2) 0.1059(9) Uani 1 1 d . . . . .
S1 S 0.07414(4) 0.32641(7) 0.51696(5) 0.0575(2) 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'
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
N1 C1 C2 178.7(4) . .
C3 C2 N2 109.6(2) . .
C3 C2 C1 129.8(3) . .
N2 C2 C1 120.6(2) . .
C2 C3 C4 107.1(2) . .
C2 C3 H3A 126.5 . .
C4 C3 H3A 126.5 . .
C5 C4 C3 107.61(19) . .
C5 C4 C8 126.36(18) . .
C3 C4 C8 126.0(2) . .
N2 C5 C4 108.11(19) . .
N2 C5 C6 121.5(2) . .
C4 C5 C6 130.4(2) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C7 H7A 109.5 . .
N2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C12 C8 C4 129.96(19) . .
C12 C8 C9 110.09(19) . .
C4 C8 C9 119.9(2) . .
F1' C9 F2' 63.3(7) . .
F1 C9 F2 126.2(5) . .
F1' C9 C10 122.7(5) . .
F2' C9 C10 125.4(5) . .
F1 C9 C10 101.4(4) . .
F2 C9 C10 103.0(3) . .
F1' C9 C8 117.5(5) . .
F2' C9 C8 117.8(5) . .
F1 C9 C8 109.7(4) . .
F2 C9 C8 108.5(3) . .
C10 C9 C8 105.8(2) . .
F3' C10 C11 129.8(9) . .
F4 C10 C11 119.9(5) . .
F3' C10 C9 123.2(9) . .
F4 C10 C9 121.2(5) . .
C11 C10 C9 106.9(2) . .
F4 C10 F3 102.4(4) . .
C11 C10 F3 100.2(3) . .
C9 C10 F3 102.2(3) . .
F3' C10 F4' 90.3(7) . .
C11 C10 F4' 91.4(4) . .
C9 C10 F4' 91.2(3) . .
F5 C11 F6 103.8(4) . .
F6' C11 C10 123.0(5) . .
F5 C11 C10 121.5(3) . .
F6 C11 C10 102.4(3) . .
F6' C11 F5' 102.3(6) . .
C10 C11 F5' 90.8(4) . .
F6' C11 C12 122.5(5) . .
F5 C11 C12 116.3(3) . .
F6 C11 C12 105.5(3) . .
C10 C11 C12 105.3(2) . .
F5' C11 C12 106.6(4) . .
C8 C12 C13 129.94(19) . .
C8 C12 C11 110.62(19) . .
C13 C12 C11 119.44(19) . .
C14 C13 C17 112.1(2) . .
C14 C13 C12 124.57(19) . .
C17 C13 C12 123.2(2) . .
C13 C14 C15 129.4(2) . .
C13 C14 S1 111.17(16) . .
C15 C14 S1 119.32(16) . .
C14 C15 C16 115.2(2) . .
C14 C15 H15A 108.5 . .
C16 C15 H15A 108.5 . .
C14 C15 H15B 108.5 . .
C16 C15 H15B 108.5 . .
H15A C15 H15B 107.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C13 112.9(2) . .
C18 C17 H17A 123.5 . .
C13 C17 H17A 123.5 . .
C17 C18 C19 127.1(3) . .
C17 C18 S1 111.53(17) . .
C19 C18 S1 121.4(2) . .
O1 C19 C18 125.6(3) . .
O1 C19 H19A 117.2 . .
C18 C19 H19A 117.2 . .
C2 N2 C5 107.57(19) . .
C2 N2 C7 125.9(2) . .
C5 N2 C7 126.5(2) . .
C18 S1 C14 92.17(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.129(3) .
C1 C2 1.429(3) .
C2 C3 1.364(3) .
C2 N2 1.385(3) .
C3 C4 1.411(3) .
C3 H3A 0.9300 .
C4 C5 1.391(3) .
C4 C8 1.459(3) .
C5 N2 1.381(3) .
C5 C6 1.492(3) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 N2 1.447(3) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C12 1.346(3) .
C8 C9 1.504(3) .
C9 F1' 1.249(10) .
C9 F2' 1.253(9) .
C9 F1 1.423(8) .
C9 F2 1.431(7) .
C9 C10 1.490(4) .
C10 F3' 1.203(13) .
C10 F4 1.257(7) .
C10 C11 1.491(4) .
C10 F3 1.499(5) .
C10 F4' 1.702(8) .
C11 F6' 1.242(7) .
C11 F5 1.285(4) .
C11 F6 1.443(6) .
C11 F5' 1.490(8) .
C11 C12 1.504(3) .
C12 C13 1.470(3) .
C13 C14 1.379(3) .
C13 C17 1.421(3) .
C14 C15 1.495(3) .
C14 S1 1.720(2) .
C15 C16 1.512(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.365(3) .
C17 H17A 0.9300 .
C18 C19 1.455(3) .
C18 S1 1.713(3) .
C19 O1 1.191(4) .
C19 H19A 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
N2 C2 C3 C4 -0.4(3) . . . .
C1 C2 C3 C4 179.0(2) . . . .
C2 C3 C4 C5 0.9(3) . . . .
C2 C3 C4 C8 -178.6(2) . . . .
C3 C4 C5 N2 -1.1(2) . . . .
C8 C4 C5 N2 178.45(19) . . . .
C3 C4 C5 C6 176.5(2) . . . .
C8 C4 C5 C6 -3.9(4) . . . .
C5 C4 C8 C12 -43.5(4) . . . .
C3 C4 C8 C12 136.0(3) . . . .
C5 C4 C8 C9 135.3(3) . . . .
C3 C4 C8 C9 -45.2(3) . . . .
C12 C8 C9 F1' -143.8(6) . . . .
C4 C8 C9 F1' 37.1(6) . . . .
C12 C8 C9 F2' 143.5(7) . . . .
C4 C8 C9 F2' -35.5(8) . . . .
C12 C8 C9 F1 -111.2(4) . . . .
C4 C8 C9 F1 69.8(5) . . . .
C12 C8 C9 F2 107.4(3) . . . .
C4 C8 C9 F2 -71.7(4) . . . .
C12 C8 C9 C10 -2.6(3) . . . .
C4 C8 C9 C10 178.4(2) . . . .
F1' C9 C10 F3' -29.5(12) . . . .
F2' C9 C10 F3' 49.0(13) . . . .
C8 C9 C10 F3' -168.2(10) . . . .
F1 C9 C10 F4 -94.3(6) . . . .
F2 C9 C10 F4 37.4(6) . . . .
C8 C9 C10 F4 151.3(5) . . . .
F1' C9 C10 C11 147.5(6) . . . .
F2' C9 C10 C11 -134.0(8) . . . .
F1 C9 C10 C11 123.3(4) . . . .
F2 C9 C10 C11 -105.1(4) . . . .
C8 C9 C10 C11 8.8(4) . . . .
F1 C9 C10 F3 18.5(4) . . . .
F2 C9 C10 F3 150.2(4) . . . .
C8 C9 C10 F3 -96.0(3) . . . .
F1' C9 C10 F4' -120.6(7) . . . .
F2' C9 C10 F4' -42.1(8) . . . .
C8 C9 C10 F4' 100.6(4) . . . .
F3' C10 C11 F6' -47.3(14) . . . .
C9 C10 C11 F6' 136.0(8) . . . .
F4' C10 C11 F6' 44.3(9) . . . .
F4 C10 C11 F5 70.6(7) . . . .
C9 C10 C11 F5 -146.3(4) . . . .
F3 C10 C11 F5 -40.1(5) . . . .
F4 C10 C11 F6 -44.3(6) . . . .
C9 C10 C11 F6 98.8(4) . . . .
F3 C10 C11 F6 -155.0(3) . . . .
F3' C10 C11 F5' 57.9(11) . . . .
C9 C10 C11 F5' -118.8(4) . . . .
F4' C10 C11 F5' 149.6(5) . . . .
F3' C10 C11 C12 165.4(10) . . . .
F4 C10 C11 C12 -154.4(5) . . . .
C9 C10 C11 C12 -11.3(4) . . . .
F3 C10 C11 C12 94.9(3) . . . .
F4' C10 C11 C12 -103.0(3) . . . .
C4 C8 C12 C13 -6.1(4) . . . .
C9 C8 C12 C13 175.0(2) . . . .
C4 C8 C12 C11 174.2(2) . . . .
C9 C8 C12 C11 -4.7(3) . . . .
F6' C11 C12 C8 -137.3(8) . . . .
F5 C11 C12 C8 147.9(4) . . . .
F6 C11 C12 C8 -97.7(3) . . . .
C10 C11 C12 C8 10.2(3) . . . .
F5' C11 C12 C8 105.7(5) . . . .
F6' C11 C12 C13 42.9(9) . . . .
F5 C11 C12 C13 -31.9(5) . . . .
F6 C11 C12 C13 82.5(3) . . . .
C10 C11 C12 C13 -169.7(2) . . . .
F5' C11 C12 C13 -74.1(5) . . . .
C8 C12 C13 C14 -50.4(4) . . . .
C11 C12 C13 C14 129.4(2) . . . .
C8 C12 C13 C17 131.9(3) . . . .
C11 C12 C13 C17 -48.4(3) . . . .
C17 C13 C14 C15 174.1(2) . . . .
C12 C13 C14 C15 -3.9(4) . . . .
C17 C13 C14 S1 -1.7(2) . . . .
C12 C13 C14 S1 -179.67(17) . . . .
C13 C14 C15 C16 121.7(3) . . . .
S1 C14 C15 C16 -62.9(3) . . . .
C14 C13 C17 C18 2.1(3) . . . .
C12 C13 C17 C18 -179.8(2) . . . .
C13 C17 C18 C19 178.6(2) . . . .
C13 C17 C18 S1 -1.6(3) . . . .
C17 C18 C19 O1 -176.4(3) . . . .
S1 C18 C19 O1 3.9(4) . . . .
C3 C2 N2 C5 -0.3(3) . . . .
C1 C2 N2 C5 -179.8(2) . . . .
C3 C2 N2 C7 176.9(2) . . . .
C1 C2 N2 C7 -2.6(4) . . . .
C4 C5 N2 C2 0.9(2) . . . .
C6 C5 N2 C2 -177.0(2) . . . .
C4 C5 N2 C7 -176.3(2) . . . .
C6 C5 N2 C7 5.8(3) . . . .
C17 C18 S1 C14 0.55(19) . . . .
C19 C18 S1 C14 -179.7(2) . . . .
C13 C14 S1 C18 0.66(17) . . . .
C15 C14 S1 C18 -175.56(18) . . . .
