#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/10/2221016.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_2221016
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-bromoanilino)-4,4-dimethyl-6-oxocyclohex-1-enecarbodithioate
;
_journal_coeditor_code           BT2879
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o600
_journal_paper_doi               10.1107/S1600536809006175
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H38 Br N O S2'
_chemical_formula_moiety         'C26 H38 Br N O S2'
_chemical_formula_sum            'C26 H38 Br N O S2'
_chemical_formula_weight         524.60
_chemical_name_systematic
;
n-Undecanyl
2-(4-bromoanilino)-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                95.8630(10)
_cell_angle_beta                 95.414(2)
_cell_angle_gamma                106.5950(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0469(2)
_cell_length_b                   11.8346(3)
_cell_length_c                   14.9374(3)
_cell_measurement_reflns_used    3369
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.7
_cell_volume                     1344.70(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0506
_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       -18
_diffrn_reflns_number            12608
_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    1.701
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0363
_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)+(0.0482P)²+0.562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                4426
_reflns_number_total             6149
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2879.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_original_cell_volume        1344.70(5)
_cod_database_code               2221016
_cod_database_fobs_code          2221016
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
Br Br1 0.20125(4) 0.40758(3) 1.043527(19) 0.04841(12) Uani d . 1 . .
S S1 0.63664(8) 0.25017(5) 0.39673(4) 0.01981(14) Uani d . 1 . .
S S2 0.39769(8) 0.15843(5) 0.52739(4) 0.02570(15) Uani d . 1 . .
N N1 0.4559(3) 0.34432(19) 0.67717(14) 0.0227(5) Uani d D 1 . .
H H1 0.417(4) 0.2707(13) 0.6491(19) 0.043(9) Uiso d D 1 . .
O O1 0.7716(2) 0.47491(15) 0.43470(11) 0.0243(4) Uani d . 1 . .
C C1 0.7367(3) 0.4886(2) 0.51245(15) 0.0176(5) Uani d . 1 . .
C C2 0.8229(3) 0.6079(2) 0.56838(15) 0.0197(5) Uani d . 1 . .
H H2A 0.7669 0.6658 0.5459 0.024 Uiso calc R 1 . .
H H2B 0.9471 0.6343 0.5580 0.024 Uiso calc R 1 . .
C C3 0.8164(3) 0.6126(2) 0.67035(16) 0.0196(5) Uani d . 1 . .
C C4 0.6285(3) 0.5481(2) 0.68353(16) 0.0194(5) Uani d . 1 . .
H H4A 0.6216 0.5463 0.7492 0.023 Uiso calc R 1 . .
H H4B 0.5510 0.5936 0.6612 0.023 Uiso calc R 1 . .
C C5 0.5629(3) 0.4234(2) 0.63549(15) 0.0171(5) Uani d . 1 . .
C C6 0.6129(3) 0.3925(2) 0.54951(15) 0.0172(5) Uani d . 1 . .
C C7 0.9431(3) 0.5538(2) 0.71398(17) 0.0267(6) Uani d . 1 . .
H H7A 1.0631 0.5981 0.7068 0.040 Uiso calc R 1 . .
H H7B 0.9162 0.4717 0.6845 0.040 Uiso calc R 1 . .
H H7C 0.9316 0.5539 0.7787 0.040 Uiso calc R 1 . .
C C8 0.8613(3) 0.7423(2) 0.71367(18) 0.0287(6) Uani d . 1 . .
H H8A 0.7759 0.7784 0.6875 0.043 Uiso calc R 1 . .
H H8B 0.9786 0.7862 0.7020 0.043 Uiso calc R 1 . .
H H8C 0.8583 0.7453 0.7793 0.043 Uiso calc R 1 . .
C C9 0.5497(3) 0.2747(2) 0.49803(16) 0.0190(5) Uani d . 1 . .
C C10 0.5389(3) 0.0919(2) 0.36124(17) 0.0244(5) Uani d . 1 . .
H H10A 0.5476 0.0477 0.4134 0.029 Uiso calc R 1 . .
H H10B 0.4137 0.0750 0.3380 0.029 Uiso calc R 1 . .
C C11 0.6358(3) 0.0527(2) 0.28703(16) 0.0239(5) Uani d . 1 . .
H H11A 0.7599 0.0693 0.3121 0.029 Uiso calc R 1 . .
H H11B 0.5864 -0.0344 0.2699 0.029 Uiso calc R 1 . .
C C12 0.6282(3) 0.1122(2) 0.20152(16) 0.0257(6) Uani d . 1 . .
H H12A 0.5043 0.0984 0.1771 0.031 Uiso calc R 1 . .
H H12B 0.6827 0.1991 0.2176 0.031 Uiso calc R 1 . .
C C13 0.7204(3) 0.0665(2) 0.12828(17) 0.0269(6) Uani d . 1 . .
H H13A 0.6626 -0.0198 0.1105 0.032 Uiso calc R 1 . .
H H13B 0.8429 0.0771 0.1537 0.032 Uiso calc R 1 . .
C C14 0.7206(4) 0.1286(2) 0.04413(17) 0.0285(6) Uani d . 1 . .
H H14A 0.5981 0.1159 0.0176 0.034 Uiso calc R 1 . .
H H14B 0.7748 0.2153 0.0622 0.034 Uiso calc R 1 . .
C C15 0.8177(4) 0.0858(3) -0.02797(17) 0.0303(6) Uani d . 1 . .
H H15A 0.7686 -0.0016 -0.0433 0.036 Uiso calc R 1 . .
H H15B 0.9421 0.1036 -0.0029 0.036 Uiso calc R 1 . .
C C16 0.8069(4) 0.1428(2) -0.11419(17) 0.0283(6) Uani d . 1 . .
H H16A 0.8577 0.2301 -0.0989 0.034 Uiso calc R 1 . .
H H16B 0.6822 0.1263 -0.1384 0.034 Uiso calc R 1 . .
C C17 0.9010(4) 0.0991(3) -0.18796(17) 0.0292(6) Uani d . 1 . .
H H17A 1.0267 0.1187 -0.1648 0.035 Uiso calc R 1 . .
H H17B 0.8537 0.0114 -0.2016 0.035 Uiso calc R 1 . .
C C18 0.8831(3) 0.1527(2) -0.27507(17) 0.0275(6) Uani d . 1 . .
H H18A 0.7572 0.1372 -0.2961 0.033 Uiso calc R 1 . .
H H18B 0.9363 0.2401 -0.2618 0.033 Uiso calc R 1 . .
C C19 0.9672(3) 0.1054(3) -0.35106(17) 0.0289(6) Uani d . 1 . .
H H19A 0.9186 0.0176 -0.3625 0.035 Uiso calc R 1 . .
H H19B 1.0944 0.1251 -0.3317 0.035 Uiso calc R 1 . .
C C20 0.9383(4) 0.1558(3) -0.4385(2) 0.0415(7) Uani d . 1 . .
H H20A 0.9946 0.1220 -0.4853 0.062 Uiso calc R 1 . .
H H20B 0.9890 0.2426 -0.4282 0.062 Uiso calc R 1 . .
H H20C 0.8126 0.1355 -0.4586 0.062 Uiso calc R 1 . .
C C21 0.3982(3) 0.3639(2) 0.76329(16) 0.0223(5) Uani d . 1 . .
C C22 0.2948(3) 0.4369(3) 0.77828(18) 0.0321(6) Uani d . 1 . .
H H22 0.2631 0.4780 0.7313 0.039 Uiso calc R 1 . .
C C23 0.2372(4) 0.4502(3) 0.86191(18) 0.0358(7) Uani d . 1 . .
H H23 0.1667 0.5011 0.8728 0.043 Uiso calc R 1 . .
C C24 0.2825(3) 0.3895(3) 0.92928(17) 0.0302(6) Uani d . 1 . .
C C25 0.3827(4) 0.3158(3) 0.91502(19) 0.0395(7) Uani d . 1 . .
H H25 0.4117 0.2735 0.9619 0.047 Uiso calc R 1 . .
C C26 0.4422(4) 0.3029(2) 0.83136(18) 0.0342(7) Uani d . 1 . .
H H26 0.5132 0.2522 0.8210 0.041 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'
Br Br -0.2901 2.4595 '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 . . 103.12(11) ?
C5 N1 C21 . . 127.6(2) ?
C5 N1 H1 . . 117(2) ?
C21 N1 H1 . . 116(2) ?
O1 C1 C6 . . 121.4(2) ?
O1 C1 C2 . . 117.4(2) ?
C6 C1 C2 . . 121.1(2) ?
C1 C2 C3 . . 115.96(19) ?
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 ?
C2 C3 C7 . . 111.1(2) ?
C2 C3 C4 . . 107.11(19) ?
C7 C3 C4 . . 110.6(2) ?
C2 C3 C8 . . 109.5(2) ?
C7 C3 C8 . . 109.9(2) ?
C4 C3 C8 . . 108.6(2) ?
C5 C4 C3 . . 113.52(19) ?
C5 C4 H4A . . 108.9 ?
C3 C4 H4A . . 108.9 ?
C5 C4 H4B . . 108.9 ?
C3 C4 H4B . . 108.9 ?
H4A C4 H4B . . 107.7 ?
N1 C5 C6 . . 122.4(2) ?
N1 C5 C4 . . 116.4(2) ?
C6 C5 C4 . . 121.3(2) ?
C5 C6 C9 . . 124.1(2) ?
C5 C6 C1 . . 116.5(2) ?
C9 C6 C1 . . 119.4(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 . . 125.08(18) ?
C6 C9 S1 . . 117.86(17) ?
S2 C9 S1 . . 117.06(14) ?
C11 C10 S1 . . 108.50(16) ?
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 ?
C12 C11 C10 . . 115.1(2) ?
C12 C11 H11A . . 108.5 ?
C10 C11 H11A . . 108.5 ?
C12 C11 H11B . . 108.5 ?
C10 C11 H11B . . 108.5 ?
H11A C11 H11B . . 107.5 ?
C13 C12 C11 . . 113.1(2) ?
C13 C12 H12A . . 109.0 ?
C11 C12 H12A . . 109.0 ?
C13 C12 H12B . . 109.0 ?
C11 C12 H12B . . 109.0 ?
H12A C12 H12B . . 107.8 ?
C12 C13 C14 . . 113.6(2) ?
C12 C13 H13A . . 108.8 ?
C14 C13 H13A . . 108.8 ?
C12 C13 H13B . . 108.8 ?
C14 C13 H13B . . 108.8 ?
H13A C13 H13B . . 107.7 ?
C15 C14 C13 . . 113.7(2) ?
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(2) ?
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 . . 113.4(2) ?
C18 C17 H17A . . 108.9 ?
C16 C17 H17A . . 108.9 ?
C18 C17 H17B . . 108.9 ?
C16 C17 H17B . . 108.9 ?
H17A C17 H17B . . 107.7 ?
C19 C18 C17 . . 114.3(2) ?
C19 C18 H18A . . 108.7 ?
C17 C18 H18A . . 108.7 ?
C19 C18 H18B . . 108.7 ?
C17 C18 H18B . . 108.7 ?
H18A C18 H18B . . 107.6 ?
C18 C19 C20 . . 112.9(2) ?
C18 C19 H19A . . 109.0 ?
C20 C19 H19A . . 109.0 ?
C18 C19 H19B . . 109.0 ?
C20 C19 H19B . . 109.0 ?
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 ?
C22 C21 C26 . . 120.0(2) ?
C22 C21 N1 . . 121.8(2) ?
C26 C21 N1 . . 118.1(2) ?
C21 C22 C23 . . 119.9(3) ?
C21 C22 H22 . . 120.1 ?
C23 C22 H22 . . 120.1 ?
C24 C23 C22 . . 119.6(3) ?
C24 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
C25 C24 C23 . . 121.1(3) ?
C25 C24 Br1 . . 119.6(2) ?
C23 C24 Br1 . . 119.3(2) ?
C24 C25 C26 . . 119.5(3) ?
C24 C25 H25 . . 120.3 ?
C26 C25 H25 . . 120.3 ?
C21 C26 C25 . . 119.9(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
Br1 C24 . 1.898(3) ?
S1 C9 . 1.758(2) ?
S1 C10 . 1.813(2) ?
S2 C9 . 1.687(2) ?
N1 C5 . 1.328(3) ?
N1 C21 . 1.427(3) ?
N1 H1 . 0.882(10) ?
O1 C1 . 1.226(3) ?
C1 C6 . 1.475(3) ?
C1 C2 . 1.505(3) ?
C2 C3 . 1.525(3) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C7 . 1.524(3) ?
C3 C4 . 1.529(3) ?
C3 C8 . 1.530(3) ?
C4 C5 . 1.496(3) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.425(3) ?
C6 C9 . 1.447(3) ?
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 . 1.521(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.524(3) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.517(3) ?
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 . 1.520(4) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.523(4) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 C18 . 1.517(4) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.514(4) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 C20 . 1.516(4) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 C22 . 1.376(4) ?
C21 C26 . 1.381(4) ?
C22 C23 . 1.382(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.375(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.361(4) ?
C25 C26 . 1.389(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 . 0.880(10) 2.105(19) 2.876(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 . . . . -164.4(2) ?
C6 C1 C2 C3 . . . . 16.5(3) ?
C1 C2 C3 C7 . . . . 74.2(3) ?
C1 C2 C3 C4 . . . . -46.7(3) ?
C1 C2 C3 C8 . . . . -164.2(2) ?
C2 C3 C4 C5 . . . . 55.8(3) ?
C7 C3 C4 C5 . . . . -65.4(3) ?
C8 C3 C4 C5 . . . . 174.0(2) ?
C21 N1 C5 C6 . . . . 179.2(2) ?
C21 N1 C5 C4 . . . . -1.1(4) ?
C3 C4 C5 N1 . . . . 144.6(2) ?
C3 C4 C5 C6 . . . . -35.7(3) ?
N1 C5 C6 C9 . . . . 1.9(4) ?
C4 C5 C6 C9 . . . . -177.8(2) ?
N1 C5 C6 C1 . . . . -178.2(2) ?
C4 C5 C6 C1 . . . . 2.1(3) ?
O1 C1 C6 C5 . . . . -171.3(2) ?
C2 C1 C6 C5 . . . . 7.8(3) ?
O1 C1 C6 C9 . . . . 8.6(3) ?
C2 C1 C6 C9 . . . . -172.3(2) ?
C5 C6 C9 S2 . . . . 4.4(3) ?
C1 C6 C9 S2 . . . . -175.45(17) ?
C5 C6 C9 S1 . . . . -175.79(18) ?
C1 C6 C9 S1 . . . . 4.4(3) ?
C10 S1 C9 C6 . . . . 174.90(18) ?
C10 S1 C9 S2 . . . . -5.28(17) ?
C9 S1 C10 C11 . . . . -166.51(17) ?
S1 C10 C11 C12 . . . . -61.2(2) ?
C10 C11 C12 C13 . . . . -177.7(2) ?
C11 C12 C13 C14 . . . . -177.6(2) ?
C12 C13 C14 C15 . . . . 178.2(2) ?
C13 C14 C15 C16 . . . . 176.2(2) ?
C14 C15 C16 C17 . . . . -179.0(2) ?
C15 C16 C17 C18 . . . . 177.6(2) ?
C16 C17 C18 C19 . . . . -176.8(2) ?
C17 C18 C19 C20 . . . . 176.9(2) ?
C5 N1 C21 C22 . . . . 65.1(4) ?
C5 N1 C21 C26 . . . . -117.8(3) ?
C26 C21 C22 C23 . . . . 0.9(4) ?
N1 C21 C22 C23 . . . . 177.9(2) ?
C21 C22 C23 C24 . . . . -0.6(4) ?
C22 C23 C24 C25 . . . . -0.3(4) ?
C22 C23 C24 Br1 . . . . -179.5(2) ?
C23 C24 C25 C26 . . . . 0.9(4) ?
Br1 C24 C25 C26 . . . . -179.9(2) ?
C22 C21 C26 C25 . . . . -0.3(4) ?
N1 C21 C26 C25 . . . . -177.4(2) ?
C24 C25 C26 C21 . . . . -0.6(4) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24741803
