#------------------------------------------------------------------------------
#$Date: 2020-06-03 01:23:26 +0300 (Wed, 03 Jun 2020) $
#$Revision: 252545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/35/4003568.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_4003568
loop_
_publ_author_name
'Liu, Kun'
'Lei, Yilong'
'Fu, Hongbing'
_publ_section_title
;
 A General Synthetic Strategy to a Library of Luminescent All-Organic
 Core--Shell Microstructures
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01184
_journal_year                    2020
_chemical_formula_sum            'C22 H10 N4 S'
_chemical_formula_weight         362.40
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                72.93(3)
_cell_angle_beta                 85.74(3)
_cell_angle_gamma                88.93(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1580(14)
_cell_length_b                   7.8056(16)
_cell_length_c                   7.9356(16)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9024
_cell_measurement_theta_min      2.8536
_cell_volume                     422.68(16)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3590
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.854
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             186
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         2561
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1316P)²+0.6522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2212
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                2231
_reflns_number_total             2561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c01184_si_008.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        422.69(16)
_cod_database_code               4003568
_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   0.960
_shelx_estimated_absorpt_t_max   0.976
loop_
_space_group_symop_operation_xyz
'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
N1 N 0.8702(3) 1.1834(2) -0.3190(2) 0.0344(5) Uani 1 1 d . . . . .
N2 N 0.8953(3) 1.5032(2) -0.0052(2) 0.0372(5) Uani 1 1 d . . . . .
N3 N 0.5907(2) 0.7973(2) 0.7123(2) 0.0329(5) Uani 1 1 d . . . . .
N4 N 0.5728(2) 0.4830(2) 0.3898(2) 0.0290(4) Uani 1 1 d . . . . .
C1 C 0.8310(2) 1.1325(2) -0.1770(2) 0.0195(4) Uani 1 1 d . U . . .
C2 C 0.7793(2) 1.0623(2) 0.0114(2) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.7224(2) 0.8806(2) 0.0807(2) 0.0208(4) Uani 1 1 d . U . . .
H3A H 0.718240 0.805220 0.006364 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6723(2) 0.8153(2) 0.2636(2) 0.0227(5) Uani 1 1 d . . . . .
C5 C 0.6856(2) 0.9282(2) 0.37164(19) 0.0192(4) Uani 1 1 d . . . . .
C6 C 0.7426(2) 1.1009(2) 0.3027(2) 0.0245(4) Uani 1 1 d . . . . .
H6A H 0.751388 1.174335 0.378361 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7874(2) 1.1703(2) 0.12550(19) 0.0173(4) Uani 1 1 d . U . . .
C8 C 0.8445(3) 1.3487(2) 0.0572(2) 0.0244(5) Uani 1 1 d . . . . .
C9 C 0.6343(3) 0.8555(2) 0.5577(2) 0.0275(5) Uani 1 1 d . . . . .
C10 C 0.6131(2) 0.6236(2) 0.3399(2) 0.0219(4) Uani 1 1 d . . . . .
S1 S 0.22207(13) 0.83934(11) 0.01521(11) 0.0293(2) Uani 0.5 1 d D . P A 1
C11 C 0.2826(2) 1.05000(18) 0.00391(18) 0.0284(9) Uani 0.5 1 d DG U P A 1
C12 C 0.3467(3) 1.1699(2) -0.1562(2) 0.0292(9) Uani 0.5 1 d G U P A 1
H12A H 0.355170 1.133774 -0.260812 0.035 Uiso 0.5 1 calc R U P A 1
C13 C 0.3985(4) 1.3427(2) -0.1631(3) 0.0226(8) Uani 0.5 1 d G U P A 1
H13A H 0.442309 1.424701 -0.272482 0.027 Uiso 0.5 1 calc R U P A 1
C14 C 0.3861(4) 1.3956(2) -0.0100(4) 0.0322(10) Uani 0.5 1 d G U P A 1
H14A H 0.421479 1.513748 -0.014695 0.039 Uiso 0.5 1 calc R U P A 1
C15 C 0.3220(4) 1.2757(3) 0.1501(3) 0.0275(9) Uani 0.5 1 d G U P A 1
H15A H 0.313508 1.311868 0.254763 0.033 Uiso 0.5 1 calc R U P A 1
C16 C 0.2702(3) 1.1029(2) 0.15704(19) 0.0148(7) Uani 0.5 1 d DG U P A 1
C17 C 0.1989(2) 0.94479(18) 0.30053(18) 0.0253(9) Uani 0.5 1 d DG U P A 1
C18 C 0.1629(3) 0.9392(2) 0.47661(19) 0.0243(8) Uani 0.5 1 d G U P A 1
H18A H 0.185350 1.042124 0.513023 0.029 Uiso 0.5 1 calc R U P A 1
C19 C 0.0940(4) 0.7831(3) 0.5994(2) 0.0260(8) Uani 0.5 1 d G U P A 1
H19A H 0.069454 0.779272 0.719762 0.031 Uiso 0.5 1 calc R U P A 1
C20 C 0.0612(4) 0.6325(3) 0.5461(3) 0.0309(9) Uani 0.5 1 d G U P A 1
H20A H 0.014123 0.525800 0.630074 0.037 Uiso 0.5 1 calc R U P A 1
C21 C 0.0972(4) 0.6381(2) 0.3701(3) 0.0306(9) Uani 0.5 1 d G U P A 1
H21A H 0.074687 0.535180 0.333645 0.037 Uiso 0.5 1 calc R U P A 1
C22 C 0.1660(3) 0.7942(2) 0.2472(2) 0.0162(7) Uani 0.5 1 d DG U P A 1
S1' S 0.23806(13) 1.13921(12) 0.37928(11) 0.0304(2) Uani 0.5 1 d D . P B 2
C11' C 0.29074(19) 1.18144(18) 0.15935(17) 0.0268(9) Uani 0.5 1 d DG U P B 2
C12' C 0.3570(3) 1.3449(2) 0.0480(2) 0.0244(8) Uani 0.5 1 d G U P B 2
H12B H 0.376398 1.441731 0.094605 0.029 Uiso 0.5 1 calc R U P B 2
C13' C 0.3949(3) 1.3667(3) -0.1314(2) 0.0116(3) Uani 0.5 1 d G U P B 2
H13B H 0.440148 1.478404 -0.207450 0.014 Uiso 0.5 1 calc R U P B 2
C14' C 0.3665(4) 1.2250(3) -0.19950(18) 0.0226(8) Uani 0.5 1 d G U P B 2
H14B H 0.392362 1.239899 -0.322134 0.027 Uiso 0.5 1 calc R U P B 2
C15' C 0.3002(4) 1.0615(3) -0.0882(2) 0.0326(10) Uani 0.5 1 d G U P B 2
H15B H 0.280827 0.964719 -0.134764 0.039 Uiso 0.5 1 calc R U P B 2
C16' C 0.2624(3) 1.0398(2) 0.0912(2) 0.0166(7) Uani 0.5 1 d DG U P B 2
C17' C 0.1911(2) 0.88561(18) 0.23718(18) 0.0237(8) Uani 0.5 1 d DG U P B 2
C18' C 0.1746(3) 0.9150(2) 0.4021(2) 0.0174(7) Uani 0.5 1 d DG U P B 2
C19' C 0.1107(4) 0.7786(3) 0.55044(19) 0.0227(8) Uani 0.5 1 d G U P B 2
H19B H 0.099330 0.798663 0.663164 0.027 Uiso 0.5 1 calc R U P B 2
C20' C 0.0633(4) 0.6127(3) 0.5339(3) 0.0450(11) Uani 0.5 1 d G U P B 2
H20B H 0.019663 0.519378 0.635237 0.054 Uiso 0.5 1 calc R U P B 2
C21' C 0.0799(4) 0.5832(2) 0.3689(3) 0.0159(7) Uani 0.5 1 d G U P B 2
H21B H 0.047574 0.469844 0.357593 0.019 Uiso 0.5 1 calc R U P B 2
C22' C 0.1438(3) 0.7197(2) 0.2206(2) 0.0217(8) Uani 0.5 1 d G U P B 2
H22A H 0.155152 0.699596 0.107873 0.026 Uiso 0.5 1 calc R U P B 2
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'
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
N1 C1 C2 179.2(2) . . ?
C7 C2 C3 119.79(14) . . ?
C7 C2 C1 121.42(14) . . ?
C3 C2 C1 118.78(17) . . ?
C4 C3 C2 117.91(17) . . ?
C4 C3 H3A 121.0 . . ?
C2 C3 H3A 121.0 . . ?
C5 C4 C3 119.88(14) . . ?
C5 C4 C10 121.23(15) . . ?
C3 C4 C10 118.84(17) . . ?
C6 C5 C4 121.15(14) . . ?
C6 C5 C9 120.87(17) . . ?
C4 C5 C9 117.98(15) . . ?
C5 C6 C7 120.65(17) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C6 C7 C8 119.70(17) . . ?
C6 C7 C2 120.59(14) . . ?
C8 C7 C2 119.71(14) . . ?
N2 C8 C7 178.7(2) . . ?
N3 C9 C5 179.1(2) . . ?
N4 C10 C4 177.3(2) . . ?
C11 S1 C22 89.50(9) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 S1 120.63(8) . . ?
C16 C11 S1 119.36(8) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C17 134.16(11) . . ?
C11 C16 C17 105.84(11) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 125.23(11) . . ?
C22 C17 C16 114.77(11) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 S1 129.47(9) . . ?
C17 C22 S1 110.53(9) . . ?
C11' S1' C18' 91.95(9) . . ?
C12' C11' C16' 120.0 . . ?
C12' C11' S1' 124.35(8) . . ?
C16' C11' S1' 115.65(8) . . ?
C11' C12' C13' 120.0 . . ?
C11' C12' H12B 120.0 . . ?
C13' C12' H12B 120.0 . . ?
C14' C13' C12' 120.0 . . ?
C14' C13' H13B 120.0 . . ?
C12' C13' H13B 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C13' C14' H14B 120.0 . . ?
C15' C14' H14B 120.0 . . ?
C14' C15' C16' 120.0 . . ?
C14' C15' H15B 120.0 . . ?
C16' C15' H15B 120.0 . . ?
C15' C16' C11' 120.0 . . ?
C15' C16' C17' 131.74(11) . . ?
C11' C16' C17' 108.26(11) . . ?
C18' C17' C22' 120.0 . . ?
C18' C17' C16' 114.76(11) . . ?
C22' C17' C16' 125.24(11) . . ?
C19' C18' C17' 120.0 . . ?
C19' C18' S1' 130.64(9) . . ?
C17' C18' S1' 109.33(9) . . ?
C20' C19' C18' 120.0 . . ?
C20' C19' H19B 120.0 . . ?
C18' C19' H19B 120.0 . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' H20B 120.0 . . ?
C21' C20' H20B 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C20' C21' H21B 120.0 . . ?
C22' C21' H21B 120.0 . . ?
C21' C22' C17' 120.0 . . ?
C21' C22' H22A 120.0 . . ?
C17' C22' H22A 120.0 . . ?
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
N1 C1 1.096(2) . ?
N2 C8 1.213(2) . ?
N3 C9 1.196(2) . ?
N4 C10 1.088(2) . ?
C1 C2 1.455(2) . ?
C2 C7 1.411(3) . ?
C2 C3 1.418(2) . ?
C3 C4 1.411(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.407(3) . ?
C4 C10 1.496(2) . ?
C5 C6 1.355(2) . ?
C5 C9 1.439(2) . ?
C6 C7 1.366(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.395(2) . ?
S1 C11 1.6834(18) . ?
S1 C22 1.786(2) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C17 1.481(2) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
S1' C11' 1.6930(16) . ?
S1' C18' 1.770(2) . ?
C11' C12' 1.3900 . ?
C11' C16' 1.3900 . ?
C12' C13' 1.3900 . ?
C12' H12B 0.9500 . ?
C13' C14' 1.3900 . ?
C13' H13B 0.9500 . ?
C14' C15' 1.3900 . ?
C14' H14B 0.9500 . ?
C15' C16' 1.3900 . ?
C15' H15B 0.9500 . ?
C16' C17' 1.472(2) . ?
C17' C18' 1.3900 . ?
C17' C22' 1.3900 . ?
C18' C19' 1.3900 . ?
C19' C20' 1.3900 . ?
C19' H19B 0.9500 . ?
C20' C21' 1.3900 . ?
C20' H20B 0.9500 . ?
C21' C22' 1.3900 . ?
C21' H21B 0.9500 . ?
C22' H22A 0.9500 . ?
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
C7 C2 C3 C4 1.2(2) . . . . ?
C1 C2 C3 C4 -179.80(15) . . . . ?
C2 C3 C4 C5 -2.1(2) . . . . ?
C2 C3 C4 C10 -179.58(15) . . . . ?
C3 C4 C5 C6 1.3(2) . . . . ?
C10 C4 C5 C6 178.76(16) . . . . ?
C3 C4 C5 C9 -179.53(16) . . . . ?
C10 C4 C5 C9 -2.1(2) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C9 C5 C6 C7 -178.65(16) . . . . ?
C5 C6 C7 C8 179.56(16) . . . . ?
C5 C6 C7 C2 -1.4(3) . . . . ?
C3 C2 C7 C6 0.6(2) . . . . ?
C1 C2 C7 C6 -178.44(16) . . . . ?
C3 C2 C7 C8 179.60(16) . . . . ?
C1 C2 C7 C8 0.6(2) . . . . ?
C22 S1 C11 C12 179.72(11) . . . . ?
C22 S1 C11 C16 0.55(12) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
S1 C11 C12 C13 -179.17(9) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C14 C15 C16 C17 179.65(19) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
S1 C11 C16 C15 179.18(9) . . . . ?
C12 C11 C16 C17 -179.74(14) . . . . ?
S1 C11 C16 C17 -0.57(14) . . . . ?
C15 C16 C17 C18 1.22(19) . . . . ?
C11 C16 C17 C18 -179.09(9) . . . . ?
C15 C16 C17 C22 -179.43(11) . . . . ?
C11 C16 C17 C22 0.26(15) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C19 179.32(15) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C20 C21 C22 S1 -179.38(14) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C16 C17 C22 C21 -179.39(13) . . . . ?
C18 C17 C22 S1 179.49(11) . . . . ?
C16 C17 C22 S1 0.10(14) . . . . ?
C11 S1 C22 C21 179.09(9) . . . . ?
C11 S1 C22 C17 -0.34(11) . . . . ?
C18' S1' C11' C12' -179.29(11) . . . . ?
C18' S1' C11' C16' 1.20(11) . . . . ?
C16' C11' C12' C13' 0.0 . . . . ?
S1' C11' C12' C13' -179.49(9) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C14' C15' C16' C11' 0.0 . . . . ?
C14' C15' C16' C17' 179.47(18) . . . . ?
C12' C11' C16' C15' 0.0 . . . . ?
S1' C11' C16' C15' 179.53(8) . . . . ?
C12' C11' C16' C17' -179.58(14) . . . . ?
S1' C11' C16' C17' -0.05(14) . . . . ?
C15' C16' C17' C18' 178.90(9) . . . . ?
C11' C16' C17' C18' -1.59(15) . . . . ?
C15' C16' C17' C22' -0.37(18) . . . . ?
C11' C16' C17' C22' 179.14(10) . . . . ?
C22' C17' C18' C19' 0.0 . . . . ?
C16' C17' C18' C19' -179.31(13) . . . . ?
C22' C17' C18' S1' -178.27(11) . . . . ?
C16' C17' C18' S1' 2.42(14) . . . . ?
C11' S1' C18' C19' 179.95(9) . . . . ?
C11' S1' C18' C17' -2.03(10) . . . . ?
C17' C18' C19' C20' 0.0 . . . . ?
S1' C18' C19' C20' 177.85(14) . . . . ?
C18' C19' C20' C21' 0.0 . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C20' C21' C22' C17' 0.0 . . . . ?
C18' C17' C22' C21' 0.0 . . . . ?
C16' C17' C22' C21' 179.24(14) . . . . ?
