#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/23/2222394.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_2222394
loop_
_publ_author_name
'Hu, De-Jin'
'Liu, Ming'
'Huang, Tong-Hui'
'Tu, Hai-Yang'
'Zhang, Ai-dong'
_publ_section_title
N-Phenyl-4-(8-phenyl-4,5-dihydro-1,2-benzoxazolo[4,5-d]thiazol-2-yl)piperidine-1-carboxamide
_journal_coeditor_code           LH2833
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1593
_journal_paper_doi               10.1107/S1600536809021023
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H24 N4 O2 S'
_chemical_formula_moiety         'C26 H24 N4 O2 S'
_chemical_formula_sum            'C26 H24 N4 O2 S'
_chemical_formula_weight         456.55
_chemical_name_systematic
;
N-Phenyl-4-(8-phenyl-4,5-dihydro-1,2-benzoxazolo[4,5-d]thiazol-
2-yl)piperidine-1-carboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.282(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2844(6)
_cell_length_b                   10.1911(3)
_cell_length_c                   10.2842(3)
_cell_measurement_reflns_used    4151
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.41
_cell_volume                     2282.11(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and 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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16337
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0715P)²+0.1065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                3399
_reflns_number_total             4477
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2833.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222394
_cod_database_fobs_code          2222394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C C1 0.38381(9) -0.2002(2) 0.3431(2) 0.0421(5) Uani d . 1 . .
C C2 0.34151(12) -0.2361(2) 0.4168(3) 0.0602(7) Uani d . 1 . .
H H2 0.3287 -0.1750 0.4723 0.072 Uiso calc R 1 . .
C C3 0.31805(13) -0.3619(3) 0.4091(3) 0.0733(8) Uani d . 1 . .
H H3 0.2894 -0.3846 0.4592 0.088 Uiso calc R 1 . .
C C4 0.33650(12) -0.4538(2) 0.3283(3) 0.0663(7) Uani d . 1 . .
H H4 0.3203 -0.5382 0.3227 0.080 Uiso calc R 1 . .
C C5 0.37882(15) -0.4196(3) 0.2565(3) 0.0717(8) Uani d . 1 . .
H H5 0.3920 -0.4819 0.2027 0.086 Uiso calc R 1 . .
C C6 0.40231(12) -0.2945(2) 0.2623(2) 0.0605(7) Uani d . 1 . .
H H6 0.4309 -0.2728 0.2117 0.073 Uiso calc R 1 . .
C C7 0.41255(9) -0.0693(2) 0.35423(19) 0.0398(5) Uani d . 1 . .
C C8 0.39483(9) 0.05256(19) 0.40386(19) 0.0384(5) Uani d . 1 . .
C C9 0.44192(9) 0.1341(2) 0.4002(2) 0.0424(5) Uani d . 1 . .
C C10 0.44851(11) 0.2734(2) 0.4429(2) 0.0520(6) Uani d . 1 . .
H H10A 0.4326 0.3303 0.3679 0.062 Uiso calc R 1 . .
H H10B 0.4915 0.2941 0.4759 0.062 Uiso calc R 1 . .
C C11 0.41283(11) 0.2956(2) 0.5528(2) 0.0528(6) Uani d . 1 . .
H H11A 0.4376 0.2671 0.6374 0.063 Uiso calc R 1 . .
H H11B 0.4046 0.3885 0.5595 0.063 Uiso calc R 1 . .
C C12 0.35307(10) 0.2212(2) 0.5246(2) 0.0453(5) Uani d . 1 . .
C C13 0.34382(9) 0.10585(19) 0.45761(19) 0.0388(5) Uani d . 1 . .
C C14 0.25309(10) 0.1164(2) 0.5099(2) 0.0449(5) Uani d . 1 . .
C C15 0.18845(10) 0.0794(2) 0.5137(2) 0.0475(5) Uani d . 1 . .
H H15 0.1860 -0.0166 0.5104 0.057 Uiso calc R 1 . .
C C16 0.14331(10) 0.1320(2) 0.3913(2) 0.0491(6) Uani d . 1 . .
H H16A 0.1463 0.2269 0.3893 0.059 Uiso calc R 1 . .
H H16B 0.1543 0.0979 0.3114 0.059 Uiso calc R 1 . .
C C17 0.07811(10) 0.0935(3) 0.3925(2) 0.0556(6) Uani d . 1 . .
H H17A 0.0505 0.1317 0.3161 0.067 Uiso calc R 1 . .
H H17B 0.0740 -0.0012 0.3863 0.067 Uiso calc R 1 . .
C C18 0.10164(10) 0.0865(3) 0.6342(2) 0.0595(7) Uani d . 1 . .
H H18A 0.0978 -0.0083 0.6347 0.071 Uiso calc R 1 . .
H H18B 0.0891 0.1204 0.7125 0.071 Uiso calc R 1 . .
C C19 0.16795(10) 0.1235(3) 0.6394(2) 0.0553(6) Uani d . 1 . .
H H19A 0.1940 0.0830 0.7165 0.066 Uiso calc R 1 . .
H H19B 0.1725 0.2179 0.6487 0.066 Uiso calc R 1 . .
C C20 0.01279(9) 0.2148(2) 0.5258(2) 0.0433(5) Uani d . 1 . .
C C21 -0.07915(10) 0.3251(2) 0.4003(2) 0.0431(5) Uani d . 1 . .
C C22 -0.12464(11) 0.2917(2) 0.2914(2) 0.0561(6) Uani d . 1 . .
H H22 -0.1158 0.2343 0.2277 0.067 Uiso calc R 1 . .
C C23 -0.18266(12) 0.3426(3) 0.2767(3) 0.0740(8) Uani d . 1 . .
H H23 -0.2128 0.3189 0.2031 0.089 Uiso calc R 1 . .
C C24 -0.19687(15) 0.4266(3) 0.3673(4) 0.0837(10) Uani d . 1 . .
H H24 -0.2366 0.4587 0.3577 0.100 Uiso calc R 1 . .
C C25 -0.15178(17) 0.4637(3) 0.4735(3) 0.0849(10) Uani d . 1 . .
H H25 -0.1610 0.5228 0.5353 0.102 Uiso calc R 1 . .
C C26 -0.09237(13) 0.4143(3) 0.4903(2) 0.0650(7) Uani d . 1 . .
H H26 -0.0619 0.4414 0.5617 0.078 Uiso calc R 1 . .
N N1 0.46608(8) -0.05766(18) 0.32118(18) 0.0496(5) Uani d . 1 . .
N N2 0.28756(7) 0.04708(17) 0.44870(17) 0.0424(4) Uani d . 1 . .
N N3 0.06154(8) 0.1393(2) 0.51501(17) 0.0559(5) Uani d . 1 . .
N N4 -0.02020(9) 0.2682(2) 0.41087(17) 0.0505(5) Uani d D 1 . .
H H4A -0.0118(11) 0.252(2) 0.3352(14) 0.061 Uiso d D 1 . .
O O1 0.48560(7) 0.07301(15) 0.35047(15) 0.0512(4) Uani d . 1 . .
O O2 -0.00073(7) 0.23519(17) 0.63341(15) 0.0570(5) Uani d . 1 . .
S S1 0.28825(3) 0.25928(6) 0.58254(6) 0.0556(2) Uani d . 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'
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
C2 C1 C6 . . 118.0(2) ?
C2 C1 C7 . . 122.26(19) ?
C6 C1 C7 . . 119.6(2) ?
C1 C2 C3 . . 120.6(2) ?
C1 C2 H2 . . 119.7 ?
C3 C2 H2 . . 119.7 ?
C4 C3 C2 . . 120.7(3) ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
C5 C4 C3 . . 119.1(2) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
C4 C5 C6 . . 121.0(2) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C5 C6 C1 . . 120.6(3) ?
C5 C6 H6 . . 119.7 ?
C1 C6 H6 . . 119.7 ?
N1 C7 C8 . . 110.43(19) ?
N1 C7 C1 . . 117.71(18) ?
C8 C7 C1 . . 131.73(19) ?
C9 C8 C7 . . 104.49(18) ?
C9 C8 C13 . . 116.91(19) ?
C7 C8 C13 . . 138.57(19) ?
O1 C9 C8 . . 110.89(18) ?
O1 C9 C10 . . 121.44(18) ?
C8 C9 C10 . . 127.67(19) ?
C9 C10 C11 . . 109.03(18) ?
C9 C10 H10A . . 109.9 ?
C11 C10 H10A . . 109.9 ?
C9 C10 H10B . . 109.9 ?
C11 C10 H10B . . 109.9 ?
H10A C10 H10B . . 108.3 ?
C12 C11 C10 . . 111.11(18) ?
C12 C11 H11A . . 109.4 ?
C10 C11 H11A . . 109.4 ?
C12 C11 H11B . . 109.4 ?
C10 C11 H11B . . 109.4 ?
H11A C11 H11B . . 108.0 ?
C13 C12 C11 . . 124.5(2) ?
C13 C12 S1 . . 108.90(17) ?
C11 C12 S1 . . 126.36(16) ?
C12 C13 N2 . . 116.70(18) ?
C12 C13 C8 . . 117.74(19) ?
N2 C13 C8 . . 125.54(18) ?
N2 C14 C15 . . 123.1(2) ?
N2 C14 S1 . . 113.77(16) ?
C15 C14 S1 . . 123.14(16) ?
C14 C15 C19 . . 114.20(19) ?
C14 C15 C16 . . 110.96(18) ?
C19 C15 C16 . . 109.26(17) ?
C14 C15 H15 . . 107.4 ?
C19 C15 H15 . . 107.4 ?
C16 C15 H15 . . 107.4 ?
C17 C16 C15 . . 111.60(19) ?
C17 C16 H16A . . 109.3 ?
C15 C16 H16A . . 109.3 ?
C17 C16 H16B . . 109.3 ?
C15 C16 H16B . . 109.3 ?
H16A C16 H16B . . 108.0 ?
N3 C17 C16 . . 110.11(19) ?
N3 C17 H17A . . 109.6 ?
C16 C17 H17A . . 109.6 ?
N3 C17 H17B . . 109.6 ?
C16 C17 H17B . . 109.6 ?
H17A C17 H17B . . 108.2 ?
N3 C18 C19 . . 110.86(19) ?
N3 C18 H18A . . 109.5 ?
C19 C18 H18A . . 109.5 ?
N3 C18 H18B . . 109.5 ?
C19 C18 H18B . . 109.5 ?
H18A C18 H18B . . 108.1 ?
C18 C19 C15 . . 111.3(2) ?
C18 C19 H19A . . 109.4 ?
C15 C19 H19A . . 109.4 ?
C18 C19 H19B . . 109.4 ?
C15 C19 H19B . . 109.4 ?
H19A C19 H19B . . 108.0 ?
O2 C20 N3 . . 121.71(19) ?
O2 C20 N4 . . 121.6(2) ?
N3 C20 N4 . . 116.71(18) ?
C26 C21 C22 . . 118.9(2) ?
C26 C21 N4 . . 123.1(2) ?
C22 C21 N4 . . 117.95(19) ?
C23 C22 C21 . . 120.5(3) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C24 C23 C22 . . 121.1(3) ?
C24 C23 H23 . . 119.4 ?
C22 C23 H23 . . 119.4 ?
C23 C24 C25 . . 119.0(3) ?
C23 C24 H24 . . 120.5 ?
C25 C24 H24 . . 120.5 ?
C24 C25 C26 . . 121.0(3) ?
C24 C25 H25 . . 119.5 ?
C26 C25 H25 . . 119.5 ?
C21 C26 C25 . . 119.4(3) ?
C21 C26 H26 . . 120.3 ?
C25 C26 H26 . . 120.3 ?
C7 N1 O1 . . 106.56(16) ?
C14 N2 C13 . . 110.80(18) ?
C20 N3 C18 . . 119.97(18) ?
C20 N3 C17 . . 127.24(18) ?
C18 N3 C17 . . 112.65(18) ?
C20 N4 C21 . . 123.28(18) ?
C20 N4 H4A . . 122.1(17) ?
C21 N4 H4A . . 112.7(17) ?
C9 O1 N1 . . 107.61(15) ?
C12 S1 C14 . . 89.84(10) ?
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
C1 C2 . 1.379(3) ?
C1 C6 . 1.389(3) ?
C1 C7 . 1.474(3) ?
C2 C3 . 1.380(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.371(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.361(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.375(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 N1 . 1.313(2) ?
C7 C8 . 1.430(3) ?
C8 C9 . 1.346(3) ?
C8 C13 . 1.470(3) ?
C9 O1 . 1.345(2) ?
C9 C10 . 1.484(3) ?
C10 C11 . 1.531(3) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.506(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.356(3) ?
C12 S1 . 1.720(2) ?
C13 N2 . 1.375(3) ?
C14 N2 . 1.301(3) ?
C14 C15 . 1.498(3) ?
C14 S1 . 1.744(2) ?
C15 C19 . 1.527(3) ?
C15 C16 . 1.531(3) ?
C15 H15 . 0.9800 ?
C16 C17 . 1.508(3) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 N3 . 1.463(3) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 N3 . 1.458(3) ?
C18 C19 . 1.515(3) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 O2 . 1.225(2) ?
C20 N3 . 1.355(3) ?
C20 N4 . 1.365(3) ?
C21 C26 . 1.373(3) ?
C21 C22 . 1.384(3) ?
C21 N4 . 1.419(3) ?
C22 C23 . 1.371(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.352(4) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.370(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.393(4) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
N1 O1 . 1.413(2) ?
N4 H4A . 0.854(10) ?
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
C17 H17A O2 4_565 0.97 2.40 3.353(3) 167.0
N4 H4A O2 4_565 0.854(10) 2.145(12) 2.976(2) 164(2)
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
C6 C1 C2 C3 . . . . -0.6(4) ?
C7 C1 C2 C3 . . . . -176.5(2) ?
C1 C2 C3 C4 . . . . 0.2(4) ?
C2 C3 C4 C5 . . . . 0.6(4) ?
C3 C4 C5 C6 . . . . -1.1(4) ?
C4 C5 C6 C1 . . . . 0.7(4) ?
C2 C1 C6 C5 . . . . 0.1(4) ?
C7 C1 C6 C5 . . . . 176.1(2) ?
C2 C1 C7 N1 . . . . 155.8(2) ?
C6 C1 C7 N1 . . . . -20.0(3) ?
C2 C1 C7 C8 . . . . -19.6(3) ?
C6 C1 C7 C8 . . . . 164.5(2) ?
N1 C7 C8 C9 . . . . -1.3(2) ?
C1 C7 C8 C9 . . . . 174.4(2) ?
N1 C7 C8 C13 . . . . -178.7(2) ?
C1 C7 C8 C13 . . . . -3.1(4) ?
C7 C8 C9 O1 . . . . 1.2(2) ?
C13 C8 C9 O1 . . . . 179.31(16) ?
C7 C8 C9 C10 . . . . -178.8(2) ?
C13 C8 C9 C10 . . . . -0.7(3) ?
O1 C9 C10 C11 . . . . -151.80(19) ?
C8 C9 C10 C11 . . . . 28.2(3) ?
C9 C10 C11 C12 . . . . -39.1(2) ?
C10 C11 C12 C13 . . . . 30.6(3) ?
C10 C11 C12 S1 . . . . -155.19(17) ?
C11 C12 C13 N2 . . . . 175.8(2) ?
S1 C12 C13 N2 . . . . 0.7(2) ?
C11 C12 C13 C8 . . . . -2.7(3) ?
S1 C12 C13 C8 . . . . -177.74(15) ?
C9 C8 C13 C12 . . . . -13.7(3) ?
C7 C8 C13 C12 . . . . 163.5(2) ?
C9 C8 C13 N2 . . . . 168.03(19) ?
C7 C8 C13 N2 . . . . -14.8(4) ?
N2 C14 C15 C19 . . . . 149.7(2) ?
S1 C14 C15 C19 . . . . -32.5(3) ?
N2 C14 C15 C16 . . . . -86.3(3) ?
S1 C14 C15 C16 . . . . 91.5(2) ?
C14 C15 C16 C17 . . . . 179.03(18) ?
C19 C15 C16 C17 . . . . -54.2(3) ?
C15 C16 C17 N3 . . . . 56.6(3) ?
N3 C18 C19 C15 . . . . -55.6(3) ?
C14 C15 C19 C18 . . . . 178.19(19) ?
C16 C15 C19 C18 . . . . 53.3(3) ?
C26 C21 C22 C23 . . . . -2.8(4) ?
N4 C21 C22 C23 . . . . 179.3(2) ?
C21 C22 C23 C24 . . . . 0.3(4) ?
C22 C23 C24 C25 . . . . 1.8(4) ?
C23 C24 C25 C26 . . . . -1.3(5) ?
C22 C21 C26 C25 . . . . 3.2(4) ?
N4 C21 C26 C25 . . . . -179.0(2) ?
C24 C25 C26 C21 . . . . -1.2(4) ?
C8 C7 N1 O1 . . . . 0.9(2) ?
C1 C7 N1 O1 . . . . -175.46(16) ?
C15 C14 N2 C13 . . . . 178.04(19) ?
S1 C14 N2 C13 . . . . 0.0(2) ?
C12 C13 N2 C14 . . . . -0.5(3) ?
C8 C13 N2 C14 . . . . 177.82(19) ?
O2 C20 N3 C18 . . . . -3.7(3) ?
N4 C20 N3 C18 . . . . 175.6(2) ?
O2 C20 N3 C17 . . . . 171.6(2) ?
N4 C20 N3 C17 . . . . -9.1(4) ?
C19 C18 N3 C20 . . . . -125.6(2) ?
C19 C18 N3 C17 . . . . 58.5(3) ?
C16 C17 N3 C20 . . . . 125.6(2) ?
C16 C17 N3 C18 . . . . -58.8(3) ?
O2 C20 N4 C21 . . . . -14.7(3) ?
N3 C20 N4 C21 . . . . 166.0(2) ?
C26 C21 N4 C20 . . . . 48.3(3) ?
C22 C21 N4 C20 . . . . -133.9(2) ?
C8 C9 O1 N1 . . . . -0.7(2) ?
C10 C9 O1 N1 . . . . 179.28(18) ?
C7 N1 O1 C9 . . . . -0.1(2) ?
C13 C12 S1 C14 . . . . -0.54(16) ?
C11 C12 S1 C14 . . . . -175.5(2) ?
N2 C14 S1 C12 . . . . 0.30(17) ?
C15 C14 S1 C12 . . . . -177.70(19) ?
loop_
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1 ChemSpider 24742544
