#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/10/2221015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221015
loop_
_publ_author_name
'El Ashry, El Sayed H.'
'Amer, Mohammed R.'
'Shah, M. Raza'
'Ng, Seik Weng'
_publ_section_title
;
 n-Undecanyl
 2-(4-chloroanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate
;
_journal_coeditor_code           BT2878
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o599
_journal_paper_doi               10.1107/S1600536809006163
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H38 Cl N O S2'
_chemical_formula_moiety         'C26 H38 Cl N O S2'
_chemical_formula_sum            'C26 H38 Cl N O S2'
_chemical_formula_weight         480.14
_chemical_name_systematic
;
n-Undecanyl
2-(4-chloroanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.522(2)
_cell_angle_beta                 94.004(3)
_cell_angle_gamma                106.134(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9865(2)
_cell_length_b                   11.8015(4)
_cell_length_c                   14.9676(4)
_cell_measurement_reflns_used    1537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      2.5
_cell_volume                     1335.13(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12760
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.074P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                3899
_reflns_number_total             6108
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2878.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221015
_cod_database_fobs_code          2221015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.19825(13) 0.41121(9) 1.03994(6) 0.0563(3) Uani d . 1 . .
S S1 0.63724(9) 0.24958(6) 0.39696(5) 0.02316(18) Uani d . 1 . .
S S2 0.39872(10) 0.15853(6) 0.52890(5) 0.0290(2) Uani d . 1 . .
N N1 0.4552(3) 0.3457(2) 0.68108(16) 0.0254(5) Uani d D 1 . .
H H1 0.416(4) 0.2718(14) 0.651(2) 0.050(11) Uiso d D 1 . .
O O1 0.7692(3) 0.47573(16) 0.43665(13) 0.0286(5) Uani d . 1 . .
C C1 0.7341(3) 0.4897(2) 0.51557(18) 0.0212(6) Uani d . 1 . .
C C2 0.8197(4) 0.6096(2) 0.57245(18) 0.0244(6) Uani d . 1 . .
H H2A 0.7635 0.6678 0.5514 0.029 Uiso calc R 1 . .
H H2B 0.9444 0.6354 0.5613 0.029 Uiso calc R 1 . .
C C3 0.8122(3) 0.6156(2) 0.67421(18) 0.0230(6) Uani d . 1 . .
C C4 0.6254(3) 0.5507(2) 0.68855(18) 0.0221(6) Uani d . 1 . .
H H4A 0.6187 0.5495 0.7542 0.027 Uiso calc R 1 . .
H H4B 0.5464 0.5960 0.6681 0.027 Uiso calc R 1 . .
C C5 0.5613(3) 0.4250(2) 0.63920(18) 0.0230(6) Uani d . 1 . .
C C6 0.6116(3) 0.3932(2) 0.55220(18) 0.0218(6) Uani d . 1 . .
C C7 0.9411(4) 0.5570(3) 0.71535(19) 0.0300(7) Uani d . 1 . .
H H7A 1.0607 0.5995 0.7053 0.045 Uiso calc R 1 . .
H H7B 0.9125 0.4734 0.6865 0.045 Uiso calc R 1 . .
H H7C 0.9329 0.5603 0.7806 0.045 Uiso calc R 1 . .
C C8 0.8553(4) 0.7455(3) 0.7191(2) 0.0335(7) Uani d . 1 . .
H H8A 0.7681 0.7812 0.6950 0.050 Uiso calc R 1 . .
H H8B 0.9721 0.7897 0.7063 0.050 Uiso calc R 1 . .
H H8C 0.8532 0.7491 0.7847 0.050 Uiso calc R 1 . .
C C9 0.5498(3) 0.2748(2) 0.49969(18) 0.0228(6) Uani d . 1 . .
C C10 0.5423(4) 0.0905(2) 0.36058(19) 0.0275(6) Uani d . 1 . .
H H10A 0.5528 0.0470 0.4120 0.033 Uiso calc R 1 . .
H H10B 0.4163 0.0727 0.3390 0.033 Uiso calc R 1 . .
C C11 0.6397(4) 0.0507(3) 0.28414(18) 0.0278(6) Uani d . 1 . .
H H11A 0.5910 -0.0368 0.2659 0.033 Uiso calc R 1 . .
H H11B 0.7645 0.0673 0.3077 0.033 Uiso calc R 1 . .
C C12 0.6303(4) 0.1104(3) 0.20027(19) 0.0297(7) Uani d . 1 . .
H H12A 0.5057 0.0963 0.1776 0.036 Uiso calc R 1 . .
H H12B 0.6836 0.1976 0.2176 0.036 Uiso calc R 1 . .
C C13 0.7230(4) 0.0651(3) 0.12447(19) 0.0297(7) Uani d . 1 . .
H H13A 0.6651 -0.0213 0.1047 0.036 Uiso calc R 1 . .
H H13B 0.8458 0.0746 0.1482 0.036 Uiso calc R 1 . .
C C14 0.7234(4) 0.1293(3) 0.04282(19) 0.0319(7) Uani d . 1 . .
H H14A 0.6006 0.1169 0.0176 0.038 Uiso calc R 1 . .
H H14B 0.7767 0.2160 0.0632 0.038 Uiso calc R 1 . .
C C15 0.8222(4) 0.0882(3) -0.03191(19) 0.0334(7) Uani d . 1 . .
H H15A 0.7756 0.0004 -0.0489 0.040 Uiso calc R 1 . .
H H15B 0.9474 0.1070 -0.0084 0.040 Uiso calc R 1 . .
C C16 0.8086(4) 0.1459(3) -0.11602(19) 0.0305(7) Uani d . 1 . .
H H16A 0.8572 0.2336 -0.0990 0.037 Uiso calc R 1 . .
H H16B 0.6832 0.1285 -0.1386 0.037 Uiso calc R 1 . .
C C17 0.9041(4) 0.1038(3) -0.19232(19) 0.0312(7) Uani d . 1 . .
H H17A 1.0307 0.1254 -0.1709 0.037 Uiso calc R 1 . .
H H17B 0.8603 0.0156 -0.2069 0.037 Uiso calc R 1 . .
C C18 0.8816(4) 0.1564(3) -0.27808(19) 0.0294(7) Uani d . 1 . .
H H18A 0.9328 0.2442 -0.2644 0.035 Uiso calc R 1 . .
H H18B 0.7547 0.1396 -0.2972 0.035 Uiso calc R 1 . .
C C19 0.9668(4) 0.1080(3) -0.35609(19) 0.0323(7) Uani d . 1 . .
H H19A 1.0946 0.1280 -0.3383 0.039 Uiso calc R 1 . .
H H19B 0.9193 0.0198 -0.3683 0.039 Uiso calc R 1 . .
C C20 0.9360(5) 0.1577(3) -0.4419(2) 0.0421(8) Uani d . 1 . .
H H20A 0.9942 0.1245 -0.4899 0.063 Uiso calc R 1 . .
H H20B 0.9841 0.2449 -0.4305 0.063 Uiso calc R 1 . .
H H20C 0.8098 0.1360 -0.4610 0.063 Uiso calc R 1 . .
C C21 0.3962(4) 0.3664(3) 0.76804(19) 0.0264(6) Uani d . 1 . .
C C22 0.2856(4) 0.4365(3) 0.7835(2) 0.0357(8) Uani d . 1 . .
H H22 0.2508 0.4750 0.7366 0.043 Uiso calc R 1 . .
C C23 0.2256(4) 0.4507(3) 0.8673(2) 0.0420(8) Uani d . 1 . .
H H23 0.1499 0.4992 0.8783 0.050 Uiso calc R 1 . .
C C24 0.2753(4) 0.3946(3) 0.9345(2) 0.0347(7) Uani d . 1 . .
C C25 0.3846(5) 0.3240(3) 0.9201(2) 0.0427(8) Uani d . 1 . .
H H25 0.4186 0.2856 0.9673 0.051 Uiso calc R 1 . .
C C26 0.4448(4) 0.3095(3) 0.8357(2) 0.0375(8) Uani d . 1 . .
H H26 0.5196 0.2603 0.8246 0.045 Uiso calc R 1 . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 S1 C10 . . 102.95(13) ?
C5 N1 C21 . . 127.5(2) ?
C5 N1 H1 . . 116(2) ?
C21 N1 H1 . . 116(2) ?
O1 C1 C6 . . 121.4(2) ?
O1 C1 C2 . . 117.2(2) ?
C6 C1 C2 . . 121.4(2) ?
C1 C2 C3 . . 116.1(2) ?
C1 C2 H2A . . 108.3 ?
C3 C2 H2A . . 108.3 ?
C1 C2 H2B . . 108.3 ?
C3 C2 H2B . . 108.3 ?
H2A C2 H2B . . 107.4 ?
C4 C3 C2 . . 107.3(2) ?
C4 C3 C8 . . 108.7(2) ?
C2 C3 C8 . . 109.7(2) ?
C4 C3 C7 . . 110.5(2) ?
C2 C3 C7 . . 110.7(2) ?
C8 C3 C7 . . 109.9(2) ?
C5 C4 C3 . . 113.6(2) ?
C5 C4 H4A . . 108.8 ?
C3 C4 H4A . . 108.8 ?
C5 C4 H4B . . 108.8 ?
C3 C4 H4B . . 108.8 ?
H4A C4 H4B . . 107.7 ?
N1 C5 C6 . . 122.3(3) ?
N1 C5 C4 . . 116.4(2) ?
C6 C5 C4 . . 121.3(2) ?
C5 C6 C9 . . 124.1(2) ?
C5 C6 C1 . . 116.2(2) ?
C9 C6 C1 . . 119.7(2) ?
C3 C7 H7A . . 109.5 ?
C3 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C3 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C3 C8 H8A . . 109.5 ?
C3 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C3 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6 C9 S2 . . 125.1(2) ?
C6 C9 S1 . . 117.8(2) ?
S2 C9 S1 . . 117.15(16) ?
C11 C10 S1 . . 108.50(19) ?
C11 C10 H10A . . 110.0 ?
S1 C10 H10A . . 110.0 ?
C11 C10 H10B . . 110.0 ?
S1 C10 H10B . . 110.0 ?
H10A C10 H10B . . 108.4 ?
C10 C11 C12 . . 114.8(2) ?
C10 C11 H11A . . 108.6 ?
C12 C11 H11A . . 108.6 ?
C10 C11 H11B . . 108.6 ?
C12 C11 H11B . . 108.6 ?
H11A C11 H11B . . 107.5 ?
C13 C12 C11 . . 113.2(2) ?
C13 C12 H12A . . 108.9 ?
C11 C12 H12A . . 108.9 ?
C13 C12 H12B . . 108.9 ?
C11 C12 H12B . . 108.9 ?
H12A C12 H12B . . 107.7 ?
C12 C13 C14 . . 113.5(2) ?
C12 C13 H13A . . 108.9 ?
C14 C13 H13A . . 108.9 ?
C12 C13 H13B . . 108.9 ?
C14 C13 H13B . . 108.9 ?
H13A C13 H13B . . 107.7 ?
C15 C14 C13 . . 114.0(3) ?
C15 C14 H14A . . 108.8 ?
C13 C14 H14A . . 108.8 ?
C15 C14 H14B . . 108.8 ?
C13 C14 H14B . . 108.8 ?
H14A C14 H14B . . 107.7 ?
C14 C15 C16 . . 113.2(3) ?
C14 C15 H15A . . 108.9 ?
C16 C15 H15A . . 108.9 ?
C14 C15 H15B . . 108.9 ?
C16 C15 H15B . . 108.9 ?
H15A C15 H15B . . 107.7 ?
C15 C16 C17 . . 113.9(2) ?
C15 C16 H16A . . 108.8 ?
C17 C16 H16A . . 108.8 ?
C15 C16 H16B . . 108.8 ?
C17 C16 H16B . . 108.8 ?
H16A C16 H16B . . 107.7 ?
C18 C17 C16 . . 113.7(2) ?
C18 C17 H17A . . 108.8 ?
C16 C17 H17A . . 108.8 ?
C18 C17 H17B . . 108.8 ?
C16 C17 H17B . . 108.8 ?
H17A C17 H17B . . 107.7 ?
C17 C18 C19 . . 113.5(2) ?
C17 C18 H18A . . 108.9 ?
C19 C18 H18A . . 108.9 ?
C17 C18 H18B . . 108.9 ?
C19 C18 H18B . . 108.9 ?
H18A C18 H18B . . 107.7 ?
C20 C19 C18 . . 112.5(3) ?
C20 C19 H19A . . 109.1 ?
C18 C19 H19A . . 109.1 ?
C20 C19 H19B . . 109.1 ?
C18 C19 H19B . . 109.1 ?
H19A C19 H19B . . 107.8 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C26 C21 C22 . . 120.1(3) ?
C26 C21 N1 . . 118.4(3) ?
C22 C21 N1 . . 121.4(3) ?
C23 C22 C21 . . 119.8(3) ?
C23 C22 H22 . . 120.1 ?
C21 C22 H22 . . 120.1 ?
C24 C23 C22 . . 119.9(3) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C25 . . 121.1(3) ?
C23 C24 Cl1 . . 120.0(3) ?
C25 C24 Cl1 . . 119.0(3) ?
C24 C25 C26 . . 119.1(3) ?
C24 C25 H25 . . 120.4 ?
C26 C25 H25 . . 120.4 ?
C21 C26 C25 . . 120.0(3) ?
C21 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C24 . 1.740(3) ?
S1 C9 . 1.757(3) ?
S1 C10 . 1.811(3) ?
S2 C9 . 1.685(3) ?
N1 C5 . 1.332(3) ?
N1 C21 . 1.429(3) ?
N1 H1 . 0.885(10) ?
O1 C1 . 1.234(3) ?
C1 C6 . 1.474(4) ?
C1 C2 . 1.504(4) ?
C2 C3 . 1.522(4) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.520(4) ?
C3 C8 . 1.525(4) ?
C3 C7 . 1.529(4) ?
C4 C5 . 1.499(4) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.423(4) ?
C6 C9 . 1.446(4) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C10 C11 . 1.524(4) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.525(4) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.516(4) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.520(4) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.517(4) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 C16 . 1.519(4) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.522(4) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 C18 . 1.518(4) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.519(4) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 C20 . 1.514(4) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 C26 . 1.376(4) ?
C21 C22 . 1.380(4) ?
C22 C23 . 1.380(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.368(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.373(5) ?
C25 C26 . 1.390(4) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 S2 . 0.890(10) 2.10(2) 2.873(2) 146(3) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C3 . . . . -165.2(2) ?
C6 C1 C2 C3 . . . . 15.6(4) ?
C1 C2 C3 C4 . . . . -45.9(3) ?
C1 C2 C3 C8 . . . . -163.9(2) ?
C1 C2 C3 C7 . . . . 74.7(3) ?
C2 C3 C4 C5 . . . . 55.4(3) ?
C8 C3 C4 C5 . . . . 174.0(2) ?
C7 C3 C4 C5 . . . . -65.3(3) ?
C21 N1 C5 C6 . . . . 179.8(3) ?
C21 N1 C5 C4 . . . . -0.5(4) ?
C3 C4 C5 N1 . . . . 144.5(2) ?
C3 C4 C5 C6 . . . . -35.7(3) ?
N1 C5 C6 C9 . . . . 2.0(4) ?
C4 C5 C6 C9 . . . . -177.8(2) ?
N1 C5 C6 C1 . . . . -178.1(2) ?
C4 C5 C6 C1 . . . . 2.1(4) ?
O1 C1 C6 C5 . . . . -171.1(2) ?
C2 C1 C6 C5 . . . . 8.2(4) ?
O1 C1 C6 C9 . . . . 8.8(4) ?
C2 C1 C6 C9 . . . . -172.0(2) ?
C5 C6 C9 S2 . . . . 4.6(4) ?
C1 C6 C9 S2 . . . . -175.2(2) ?
C5 C6 C9 S1 . . . . -175.8(2) ?
C1 C6 C9 S1 . . . . 4.3(3) ?
C10 S1 C9 C6 . . . . 174.7(2) ?
C10 S1 C9 S2 . . . . -5.8(2) ?
C9 S1 C10 C11 . . . . -166.72(19) ?
S1 C10 C11 C12 . . . . -60.6(3) ?
C10 C11 C12 C13 . . . . -177.9(2) ?
C11 C12 C13 C14 . . . . -176.6(3) ?
C12 C13 C14 C15 . . . . 177.6(3) ?
C13 C14 C15 C16 . . . . 175.3(3) ?
C14 C15 C16 C17 . . . . -178.9(3) ?
C15 C16 C17 C18 . . . . 176.8(3) ?
C16 C17 C18 C19 . . . . -176.1(2) ?
C17 C18 C19 C20 . . . . 177.6(3) ?
C5 N1 C21 C26 . . . . -116.3(3) ?
C5 N1 C21 C22 . . . . 67.0(4) ?
C26 C21 C22 C23 . . . . 0.8(5) ?
N1 C21 C22 C23 . . . . 177.4(3) ?
C21 C22 C23 C24 . . . . -0.3(5) ?
C22 C23 C24 C25 . . . . 0.0(5) ?
C22 C23 C24 Cl1 . . . . -179.4(3) ?
C23 C24 C25 C26 . . . . -0.1(5) ?
Cl1 C24 C25 C26 . . . . 179.3(3) ?
C22 C21 C26 C25 . . . . -0.9(5) ?
N1 C21 C26 C25 . . . . -177.6(3) ?
C24 C25 C26 C21 . . . . 0.6(5) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24741802
