#------------------------------------------------------------------------------
#$Date: 2021-09-15 02:27:25 +0300 (Wed, 15 Sep 2021) $
#$Revision: 269142 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/35/7243522.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_7243522
loop_
_publ_author_name
'Bisz, Elwira'
'Koston, Martina'
'Szostak, Michal'
_publ_section_title
;
   N-Butylpyrrolidone (NBP) as a non-toxic substitute for NMP in
 iron-catalyzed C(sp2)--C(sp3) cross-coupling of aryl chlorides
;
_journal_name_full               'Green Chemistry'
_journal_paper_doi               10.1039/D1GC02377B
_journal_year                    2021
_chemical_formula_moiety         'C26 H47 N O2 S'
_chemical_formula_sum            'C26 H47 N O2 S'
_chemical_formula_weight         437.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-08-05 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.908(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5329(10)
_cell_length_b                   10.6912(14)
_cell_length_c                   34.100(8)
_cell_measurement_reflns_used    7028
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      69.3170
_cell_measurement_theta_min      2.6120
_cell_volume                     2731.7(8)
_computing_cell_refinement       'Oxford Diffraction CrysAlis'
_computing_data_collection       'Oxford Diffraction CrysAlis'
_computing_data_reduction        'Oxford Diffraction CrysAlis'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            13285
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         82.692
_diffrn_reflns_theta_min         2.605
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54444
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0934P)²+0.0733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3077
_reflns_number_total             4835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1gc02377b2.cif
_cod_data_source_block           184_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243522
_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   0.763
_shelx_estimated_absorpt_t_max   0.965
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 1.6721(4) -0.0495(4) 0.36186(12) 0.1167(12) Uani 1 1 d . . . . .
H1A H 1.7460 -0.0231 0.3421 0.175 Uiso 1 1 calc R U . . .
H1B H 1.7419 -0.0525 0.3870 0.175 Uiso 1 1 calc R U . . .
H1C H 1.6247 -0.1311 0.3553 0.175 Uiso 1 1 calc R U . . .
C2 C 1.5206(4) 0.0419(4) 0.36360(10) 0.1031(10) Uani 1 1 d . . . . .
H2A H 1.5701 0.1243 0.3695 0.124 Uiso 1 1 calc R U . . .
H2B H 1.4531 0.0458 0.3378 0.124 Uiso 1 1 calc R U . . .
C3 C 1.3959(4) 0.0102(3) 0.39352(9) 0.0880(8) Uani 1 1 d . . . . .
H3A H 1.4647 0.0029 0.4191 0.106 Uiso 1 1 calc R U . . .
H3B H 1.3436 -0.0711 0.3870 0.106 Uiso 1 1 calc R U . . .
C4 C 1.2468(4) 0.1025(3) 0.39698(10) 0.0893(8) Uani 1 1 d . . . . .
H4A H 1.1737 0.1065 0.3719 0.107 Uiso 1 1 calc R U . . .
H4B H 1.2984 0.1847 0.4022 0.107 Uiso 1 1 calc R U . . .
C5 C 1.1280(3) 0.0722(3) 0.42880(9) 0.0809(8) Uani 1 1 d . . . . .
H5A H 1.2018 0.0642 0.4537 0.097 Uiso 1 1 calc R U . . .
H5B H 1.0717 -0.0082 0.4229 0.097 Uiso 1 1 calc R U . . .
C6 C 0.9833(3) 0.1688(3) 0.43344(9) 0.0817(7) Uani 1 1 d . . . . .
H6A H 1.0395 0.2491 0.4395 0.098 Uiso 1 1 calc R U . . .
H6B H 0.9099 0.1772 0.4085 0.098 Uiso 1 1 calc R U . . .
C7 C 0.8640(3) 0.1373(3) 0.46522(9) 0.0785(7) Uani 1 1 d . . . . .
H7A H 0.9374 0.1295 0.4902 0.094 Uiso 1 1 calc R U . . .
H7B H 0.8084 0.0568 0.4592 0.094 Uiso 1 1 calc R U . . .
C8 C 0.7192(3) 0.2333(3) 0.46966(8) 0.0794(7) Uani 1 1 d . . . . .
H8A H 0.7753 0.3136 0.4757 0.095 Uiso 1 1 calc R U . . .
H8B H 0.6467 0.2414 0.4446 0.095 Uiso 1 1 calc R U . . .
C9 C 0.5981(3) 0.2032(2) 0.50121(8) 0.0773(7) Uani 1 1 d . . . . .
H9A H 0.5444 0.1218 0.4956 0.093 Uiso 1 1 calc R U . . .
H9B H 0.6700 0.1976 0.5264 0.093 Uiso 1 1 calc R U . . .
C10 C 0.4513(3) 0.2974(3) 0.50458(9) 0.0789(7) Uani 1 1 d . . . . .
H10A H 0.5054 0.3788 0.5100 0.095 Uiso 1 1 calc R U . . .
H10B H 0.3797 0.3028 0.4793 0.095 Uiso 1 1 calc R U . . .
C11 C 0.3295(3) 0.2695(3) 0.53591(8) 0.0768(7) Uani 1 1 d . . . . .
H11A H 0.4005 0.2641 0.5612 0.092 Uiso 1 1 calc R U . . .
H11B H 0.2741 0.1885 0.5305 0.092 Uiso 1 1 calc R U . . .
C12 C 0.1843(3) 0.3663(3) 0.53858(8) 0.0768(7) Uani 1 1 d . . . . .
H12A H 0.2401 0.4470 0.5442 0.092 Uiso 1 1 calc R U . . .
H12B H 0.1146 0.3723 0.5131 0.092 Uiso 1 1 calc R U . . .
C13 C 0.0591(3) 0.3396(2) 0.56956(8) 0.0720(6) Uani 1 1 d . . . . .
H13A H -0.0021 0.2612 0.5633 0.086 Uiso 1 1 calc R U . . .
H13B H 0.1284 0.3302 0.5950 0.086 Uiso 1 1 calc R U . . .
C14 C -0.0775(4) 0.4415(3) 0.57238(9) 0.0828(8) Uani 1 1 d . . . . .
H14A H -0.0139 0.5192 0.5782 0.099 Uiso 1 1 calc R U . . .
H14B H -0.1437 0.4507 0.5466 0.099 Uiso 1 1 calc R U . . .
C15 C -0.2105(3) 0.4261(2) 0.60211(7) 0.0666(6) Uani 1 1 d . . . . .
C16 C -0.3603(4) 0.5014(3) 0.60033(8) 0.0884(9) Uani 1 1 d . . . . .
H16A H -0.3787 0.5594 0.5800 0.106 Uiso 1 1 calc R U . . .
C17 C -0.4822(4) 0.4941(3) 0.62721(9) 0.0863(8) Uani 1 1 d . . . . .
H17A H -0.5823 0.5455 0.6249 0.104 Uiso 1 1 calc R U . . .
C18 C -0.4558(3) 0.4097(2) 0.65795(7) 0.0622(6) Uani 1 1 d . . . . .
C19 C -0.3101(3) 0.3331(2) 0.66029(8) 0.0713(7) Uani 1 1 d . . . . .
H19A H -0.2925 0.2747 0.6805 0.086 Uiso 1 1 calc R U . . .
C20 C -0.1882(3) 0.3420(2) 0.63258(8) 0.0741(7) Uani 1 1 d . . . . .
H20A H -0.0890 0.2897 0.6347 0.089 Uiso 1 1 calc R U . . .
S21 S -0.61341(7) 0.39658(6) 0.69290(2) 0.0677(2) Uani 1 1 d . . . . .
O22 O -0.5441(2) 0.30471(17) 0.72099(6) 0.0842(5) Uani 1 1 d . . . . .
O23 O -0.7846(2) 0.37603(19) 0.67228(6) 0.0887(6) Uani 1 1 d . . . . .
N24 N -0.6148(2) 0.53355(18) 0.71245(6) 0.0668(5) Uani 1 1 d . . . . .
C25 C -0.4466(3) 0.5723(3) 0.73602(9) 0.0767(7) Uani 1 1 d . . . . .
H25A H -0.3530 0.5156 0.7288 0.092 Uiso 1 1 calc R U . . .
C26 C -0.4531(5) 0.5584(4) 0.78017(10) 0.1119(11) Uani 1 1 d . . . . .
H26A H -0.3414 0.5847 0.7938 0.168 Uiso 1 1 calc R U . . .
H26B H -0.5476 0.6093 0.7884 0.168 Uiso 1 1 calc R U . . .
H26C H -0.4745 0.4724 0.7863 0.168 Uiso 1 1 calc R U . . .
C27 C -0.3940(4) 0.7021(3) 0.72421(11) 0.1000(10) Uani 1 1 d . . . . .
H27A H -0.2855 0.7262 0.7396 0.150 Uiso 1 1 calc R U . . .
H27B H -0.3762 0.7027 0.6967 0.150 Uiso 1 1 calc R U . . .
H27C H -0.4871 0.7600 0.7288 0.150 Uiso 1 1 calc R U . . .
C28 C -0.7829(3) 0.5999(2) 0.71897(9) 0.0754(7) Uani 1 1 d . . . . .
H28A H -0.7480 0.6701 0.7366 0.091 Uiso 1 1 calc R U . . .
C29 C -0.9126(4) 0.5213(3) 0.74000(11) 0.0993(10) Uani 1 1 d . . . . .
H29A H -1.0176 0.5696 0.7432 0.149 Uiso 1 1 calc R U . . .
H29B H -0.9453 0.4481 0.7246 0.149 Uiso 1 1 calc R U . . .
H29C H -0.8568 0.4967 0.7654 0.149 Uiso 1 1 calc R U . . .
C30 C -0.8713(4) 0.6566(4) 0.68161(12) 0.1140(11) Uani 1 1 d . . . . .
H30A H -0.9789 0.6983 0.6870 0.171 Uiso 1 1 calc R U . . .
H30B H -0.7918 0.7157 0.6714 0.171 Uiso 1 1 calc R U . . .
H30C H -0.8996 0.5918 0.6625 0.171 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 114.3(3) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 C4 115.5(3) . . ?
C2 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 C5 114.6(3) . . ?
C3 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 114.4(2) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 C5 114.0(2) . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 114.0(2) . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 114.8(2) . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C8 114.3(2) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 115.2(2) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 C12 113.8(2) . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 114.7(2) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 112.7(2) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 118.0(2) . . ?
C15 C14 H14A 107.8 . . ?
C13 C14 H14A 107.8 . . ?
C15 C14 H14B 107.8 . . ?
C13 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
C20 C15 C16 116.8(2) . . ?
C20 C15 C14 122.9(2) . . ?
C16 C15 C14 120.2(2) . . ?
C17 C16 C15 122.7(3) . . ?
C17 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 S21 120.21(19) . . ?
C17 C18 S21 120.52(17) . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C15 C20 C19 121.6(2) . . ?
C15 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
O23 S21 O22 118.33(12) . . ?
O23 S21 N24 107.55(10) . . ?
O22 S21 N24 111.37(12) . . ?
O23 S21 C18 108.41(12) . . ?
O22 S21 C18 106.32(11) . . ?
N24 S21 C18 103.87(11) . . ?
C28 N24 C25 118.5(2) . . ?
C28 N24 S21 122.51(16) . . ?
C25 N24 S21 115.82(15) . . ?
N24 C25 C27 110.1(2) . . ?
N24 C25 C26 113.3(2) . . ?
C27 C25 C26 113.0(3) . . ?
N24 C25 H25A 106.7 . . ?
C27 C25 H25A 106.7 . . ?
C26 C25 H25A 106.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N24 C28 C30 112.0(2) . . ?
N24 C28 C29 113.9(2) . . ?
C30 C28 C29 111.8(2) . . ?
N24 C28 H28A 106.1 . . ?
C30 C28 H28A 106.1 . . ?
C29 C28 H28A 106.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C1 C2 1.508(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.495(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.509(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.510(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.522(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.515(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.516(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.515(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.509(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.508(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.516(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.514(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.508(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.506(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.371(4) . ?
C15 C16 1.382(3) . ?
C16 C17 1.365(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.382(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.366(3) . ?
C18 S21 1.772(2) . ?
C19 C20 1.387(3) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
S21 O23 1.4209(19) . ?
S21 O22 1.4324(19) . ?
S21 N24 1.609(2) . ?
N24 C28 1.488(3) . ?
N24 C25 1.488(3) . ?
C25 C27 1.509(4) . ?
C25 C26 1.519(4) . ?
C25 H25A 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C30 1.503(5) . ?
C28 C29 1.523(4) . ?
C28 H28A 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C28 H28A O22 0.98 2.66 3.352(3) 127.7 2_356
C29 H29B O23 0.96 2.39 3.022(3) 123.4 .
C30 H30C O23 0.96 2.48 3.093(4) 122.0 .
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 C3 C4 177.8(3) . . . . ?
C2 C3 C4 C5 -177.0(3) . . . . ?
C3 C4 C5 C6 177.3(3) . . . . ?
C4 C5 C6 C7 179.6(3) . . . . ?
C5 C6 C7 C8 -179.7(3) . . . . ?
C6 C7 C8 C9 179.8(3) . . . . ?
C7 C8 C9 C10 -178.4(3) . . . . ?
C8 C9 C10 C11 -179.8(2) . . . . ?
C9 C10 C11 C12 179.7(3) . . . . ?
C10 C11 C12 C13 179.4(2) . . . . ?
C11 C12 C13 C14 177.3(3) . . . . ?
C12 C13 C14 C15 179.9(2) . . . . ?
C13 C14 C15 C20 16.2(4) . . . . ?
C13 C14 C15 C16 -166.1(3) . . . . ?
C20 C15 C16 C17 -0.1(5) . . . . ?
C14 C15 C16 C17 -177.9(3) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C16 C17 C18 C19 -1.5(4) . . . . ?
C16 C17 C18 S21 -179.1(2) . . . . ?
C17 C18 C19 C20 1.4(4) . . . . ?
S21 C18 C19 C20 179.0(2) . . . . ?
C16 C15 C20 C19 -0.1(4) . . . . ?
C14 C15 C20 C19 177.7(3) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C19 C18 S21 O23 -124.1(2) . . . . ?
C17 C18 S21 O23 53.4(3) . . . . ?
C19 C18 S21 O22 4.1(2) . . . . ?
C17 C18 S21 O22 -178.4(2) . . . . ?
C19 C18 S21 N24 121.7(2) . . . . ?
C17 C18 S21 N24 -60.8(3) . . . . ?
O23 S21 N24 C28 19.6(2) . . . . ?
O22 S21 N24 C28 -111.5(2) . . . . ?
C18 S21 N24 C28 134.4(2) . . . . ?
O23 S21 N24 C25 179.21(18) . . . . ?
O22 S21 N24 C25 48.1(2) . . . . ?
C18 S21 N24 C25 -66.0(2) . . . . ?
C28 N24 C25 C27 -67.8(3) . . . . ?
S21 N24 C25 C27 131.8(2) . . . . ?
C28 N24 C25 C26 59.9(3) . . . . ?
S21 N24 C25 C26 -100.6(3) . . . . ?
C25 N24 C28 C30 123.1(3) . . . . ?
S21 N24 C28 C30 -77.8(3) . . . . ?
C25 N24 C28 C29 -108.7(3) . . . . ?
S21 N24 C28 C29 50.3(3) . . . . ?
