#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/96/2229660.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_2229660
loop_
_publ_author_name
'Liang, Xizhen'
'Zhou, Yueming'
_publ_section_title
;
 2-Dicyclohexylamino-3-phenyl-5,6-dihydro-8H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
;
_journal_coeditor_code           HB5802
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o888
_journal_paper_doi               10.1107/S1600536811009226
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H33 N3 O S2'
_chemical_formula_moiety         'C27 H33 N3 O S2'
_chemical_formula_sum            'C27 H33 N3 O S2'
_chemical_formula_weight         479.70
_chemical_name_systematic
;
2-Dicyclohexylamino-3-phenyl-5,6-dihydro-8H-
thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
;
_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                 109.9390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7118(10)
_cell_length_b                   22.601(2)
_cell_length_c                   10.9240(10)
_cell_measurement_reflns_used    4365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.02
_cell_volume                     2486.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker DIFFRACTOMETER TYPE????'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12466
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.8742
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0373P)²+1.0362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                3391
_reflns_number_total             4365
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5802.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229660
_cod_database_fobs_code          2229660
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
S S1 0.52363(5) 0.09045(3) 0.58192(5) 0.05635(17) Uani d . 1 . .
S S2 0.36688(6) -0.00416(3) 0.84325(5) 0.06459(19) Uani d . 1 . .
N N2 0.39389(15) 0.14368(7) 0.35103(15) 0.0446(4) Uani d . 1 . .
N N1 0.17515(14) 0.11220(7) 0.23197(14) 0.0381(4) Uani d . 1 . .
O O1 0.06017(13) 0.04696(6) 0.31444(12) 0.0520(4) Uani d . 1 . .
C C6 0.28078(18) 0.07129(8) 0.44376(17) 0.0392(4) Uani d . 1 . .
C C7 0.38904(18) 0.10337(8) 0.44241(18) 0.0414(4) Uani d . 1 . .
C C4 0.30430(18) 0.03617(8) 0.55936(17) 0.0408(4) Uani d . 1 . .
C C8 0.28574(17) 0.14842(8) 0.24936(17) 0.0382(4) Uani d . 1 . .
C C5 0.43038(19) 0.04268(9) 0.64211(18) 0.0456(5) Uani d . 1 . .
C C3 0.2018(2) -0.00226(10) 0.5853(2) 0.0532(5) Uani d . 1 . .
H H3A 0.1593 -0.0265 0.5091 0.064 Uiso calc R 1 . .
H H3B 0.1342 0.0228 0.5990 0.064 Uiso calc R 1 . .
C C1 0.4921(2) 0.01507(10) 0.7740(2) 0.0568(6) Uani d . 1 . .
H H1A 0.5547 0.0426 0.8312 0.068 Uiso calc R 1 . .
H H1B 0.5405 -0.0202 0.7664 0.068 Uiso calc R 1 . .
C C2 0.2587(2) -0.04225(10) 0.7023(2) 0.0587(6) Uani d . 1 . .
H H2A 0.3078 -0.0740 0.6798 0.070 Uiso calc R 1 . .
H H2B 0.1862 -0.0599 0.7238 0.070 Uiso calc R 1 . .
N N3 0.27679(15) 0.18922(7) 0.15363(15) 0.0417(4) Uani d . 1 . .
C C9 0.08042(18) 0.10101(8) 0.10264(17) 0.0392(4) Uani d . 1 . .
C C22 0.39403(19) 0.20341(9) 0.11691(19) 0.0455(5) Uani d . 1 . .
H H22 0.3599 0.2280 0.0386 0.055 Uiso calc R 1 . .
C C20 0.16227(19) 0.23014(9) 0.11292(18) 0.0455(5) Uani d . 1 . .
H H20 0.0966 0.2139 0.1481 0.055 Uiso calc R 1 . .
C C10 0.12331(19) 0.07079(9) 0.01470(18) 0.0447(5) Uani d . 1 . .
H H10 0.2115 0.0589 0.0379 0.054 Uiso calc R 1 . .
C C14 -0.05072(19) 0.11717(9) 0.07028(19) 0.0485(5) Uani d . 1 . .
H H14 -0.0803 0.1362 0.1307 0.058 Uiso calc R 1 . .
C C27 0.5036(2) 0.23963(10) 0.2115(2) 0.0563(5) Uani d . 1 . .
H H27A 0.5426 0.2176 0.2918 0.068 Uiso calc R 1 . .
H H27B 0.4669 0.2760 0.2319 0.068 Uiso calc R 1 . .
C C23 0.4467(2) 0.14866(10) 0.0736(2) 0.0576(6) Uani d . 1 . .
H H23A 0.3750 0.1290 0.0065 0.069 Uiso calc R 1 . .
H H23B 0.4799 0.1217 0.1466 0.069 Uiso calc R 1 . .
C C13 -0.1378(2) 0.10476(11) -0.0530(2) 0.0595(6) Uani d . 1 . .
H H13 -0.2263 0.1162 -0.0762 0.071 Uiso calc R 1 . .
C C12 -0.0948(2) 0.07562(11) -0.1418(2) 0.0597(6) Uani d . 1 . .
H H12 -0.1538 0.0677 -0.2249 0.072 Uiso calc R 1 . .
C C15 0.0939(2) 0.23351(11) -0.0339(2) 0.0597(6) Uani d . 1 . .
H H15A 0.0736 0.1939 -0.0692 0.072 Uiso calc R 1 . .
H H15B 0.1529 0.2519 -0.0731 0.072 Uiso calc R 1 . .
C C26 0.6108(2) 0.25425(11) 0.1533(3) 0.0683(7) Uani d . 1 . .
H H26A 0.5735 0.2798 0.0783 0.082 Uiso calc R 1 . .
H H26B 0.6822 0.2756 0.2172 0.082 Uiso calc R 1 . .
C C19 0.1943(2) 0.29232(9) 0.1691(2) 0.0593(6) Uani d . 1 . .
H H19A 0.2379 0.2901 0.2627 0.071 Uiso calc R 1 . .
H H19B 0.2542 0.3116 0.1322 0.071 Uiso calc R 1 . .
C C11 0.0352(2) 0.05831(10) -0.1077(2) 0.0533(5) Uani d . 1 . .
H H11 0.0640 0.0381 -0.1673 0.064 Uiso calc R 1 . .
C C24 0.5580(2) 0.16290(11) 0.0206(2) 0.0696(7) Uani d . 1 . .
H H24A 0.5961 0.1262 0.0035 0.083 Uiso calc R 1 . .
H H24B 0.5211 0.1839 -0.0614 0.083 Uiso calc R 1 . .
C C25 0.6657(2) 0.19973(11) 0.1127(3) 0.0735(7) Uani d . 1 . .
H H25A 0.7126 0.1765 0.1892 0.088 Uiso calc R 1 . .
H H25B 0.7289 0.2110 0.0709 0.088 Uiso calc R 1 . .
C C16 -0.0336(2) 0.26934(13) -0.0668(2) 0.0789(8) Uani d . 1 . .
H H16A -0.0734 0.2729 -0.1606 0.095 Uiso calc R 1 . .
H H16B -0.0959 0.2486 -0.0352 0.095 Uiso calc R 1 . .
C C17 -0.0084(3) 0.33031(13) -0.0069(3) 0.0926(10) Uani d . 1 . .
H H17A -0.0927 0.3501 -0.0222 0.111 Uiso calc R 1 . .
H H17B 0.0419 0.3532 -0.0491 0.111 Uiso calc R 1 . .
C C18 0.0670(3) 0.32814(12) 0.1378(3) 0.0844(8) Uani d . 1 . .
H H18A 0.0110 0.3106 0.1816 0.101 Uiso calc R 1 . .
H H18B 0.0886 0.3681 0.1704 0.101 Uiso calc R 1 . .
C C28 0.16231(18) 0.07445(8) 0.33148(17) 0.0387(4) 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
C7 S1 C5 . . 91.39(9) ?
C2 S2 C1 . . 96.33(10) ?
C8 N2 C7 . . 115.60(16) ?
C8 N1 C28 . . 122.99(14) ?
C8 N1 C9 . . 120.81(14) ?
C28 N1 C9 . . 114.86(14) ?
C7 C6 C28 . . 117.97(17) ?
C7 C6 C4 . . 113.91(16) ?
C28 C6 C4 . . 128.07(17) ?
N2 C7 C6 . . 127.12(17) ?
N2 C7 S1 . . 121.94(14) ?
C6 C7 S1 . . 110.80(14) ?
C5 C4 C6 . . 111.25(17) ?
C5 C4 C3 . . 124.39(17) ?
C6 C4 C3 . . 124.36(16) ?
N2 C8 N3 . . 120.91(16) ?
N2 C8 N1 . . 122.10(16) ?
N3 C8 N1 . . 116.99(15) ?
C4 C5 C1 . . 127.50(18) ?
C4 C5 S1 . . 112.64(14) ?
C1 C5 S1 . . 119.85(14) ?
C4 C3 C2 . . 113.29(17) ?
C4 C3 H3A . . 108.9 ?
C2 C3 H3A . . 108.9 ?
C4 C3 H3B . . 108.9 ?
C2 C3 H3B . . 108.9 ?
H3A C3 H3B . . 107.7 ?
C5 C1 S2 . . 110.84(15) ?
C5 C1 H1A . . 109.5 ?
S2 C1 H1A . . 109.5 ?
C5 C1 H1B . . 109.5 ?
S2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 108.1 ?
C3 C2 S2 . . 113.16(15) ?
C3 C2 H2A . . 108.9 ?
S2 C2 H2A . . 108.9 ?
C3 C2 H2B . . 108.9 ?
S2 C2 H2B . . 108.9 ?
H2A C2 H2B . . 107.8 ?
C8 N3 C22 . . 120.49(15) ?
C8 N3 C20 . . 118.98(14) ?
C22 N3 C20 . . 118.51(15) ?
C14 C9 C10 . . 120.40(18) ?
C14 C9 N1 . . 121.13(17) ?
C10 C9 N1 . . 118.38(16) ?
N3 C22 C23 . . 110.62(16) ?
N3 C22 C27 . . 117.73(16) ?
C23 C22 C27 . . 111.94(17) ?
N3 C22 H22 . . 105.1 ?
C23 C22 H22 . . 105.1 ?
C27 C22 H22 . . 105.1 ?
N3 C20 C15 . . 113.60(16) ?
N3 C20 C19 . . 113.94(17) ?
C15 C20 C19 . . 109.83(18) ?
N3 C20 H20 . . 106.3 ?
C15 C20 H20 . . 106.3 ?
C19 C20 H20 . . 106.3 ?
C11 C10 C9 . . 119.78(19) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C9 C14 C13 . . 119.21(19) ?
C9 C14 H14 . . 120.4 ?
C13 C14 H14 . . 120.4 ?
C22 C27 C26 . . 110.57(18) ?
C22 C27 H27A . . 109.5 ?
C26 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 108.1 ?
C22 C23 C24 . . 111.83(19) ?
C22 C23 H23A . . 109.2 ?
C24 C23 H23A . . 109.2 ?
C22 C23 H23B . . 109.2 ?
C24 C23 H23B . . 109.2 ?
H23A C23 H23B . . 107.9 ?
C12 C13 C14 . . 120.5(2) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C11 C12 C13 . . 119.9(2) ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C20 C15 C16 . . 110.26(18) ?
C20 C15 H15A . . 109.6 ?
C16 C15 H15A . . 109.6 ?
C20 C15 H15B . . 109.6 ?
C16 C15 H15B . . 109.6 ?
H15A C15 H15B . . 108.1 ?
C25 C26 C27 . . 111.91(19) ?
C25 C26 H26A . . 109.2 ?
C27 C26 H26A . . 109.2 ?
C25 C26 H26B . . 109.2 ?
C27 C26 H26B . . 109.2 ?
H26A C26 H26B . . 107.9 ?
C18 C19 C20 . . 109.8(2) ?
C18 C19 H19A . . 109.7 ?
C20 C19 H19A . . 109.7 ?
C18 C19 H19B . . 109.7 ?
C20 C19 H19B . . 109.7 ?
H19A C19 H19B . . 108.2 ?
C12 C11 C10 . . 120.1(2) ?
C12 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C25 C24 C23 . . 112.6(2) ?
C25 C24 H24A . . 109.1 ?
C23 C24 H24A . . 109.1 ?
C25 C24 H24B . . 109.1 ?
C23 C24 H24B . . 109.1 ?
H24A C24 H24B . . 107.8 ?
C26 C25 C24 . . 111.5(2) ?
C26 C25 H25A . . 109.3 ?
C24 C25 H25A . . 109.3 ?
C26 C25 H25B . . 109.3 ?
C24 C25 H25B . . 109.3 ?
H25A C25 H25B . . 108.0 ?
C17 C16 C15 . . 111.7(2) ?
C17 C16 H16A . . 109.3 ?
C15 C16 H16A . . 109.3 ?
C17 C16 H16B . . 109.3 ?
C15 C16 H16B . . 109.3 ?
H16A C16 H16B . . 107.9 ?
C16 C17 C18 . . 112.1(2) ?
C16 C17 H17A . . 109.2 ?
C18 C17 H17A . . 109.2 ?
C16 C17 H17B . . 109.2 ?
C18 C17 H17B . . 109.2 ?
H17A C17 H17B . . 107.9 ?
C17 C18 C19 . . 111.8(2) ?
C17 C18 H18A . . 109.3 ?
C19 C18 H18A . . 109.3 ?
C17 C18 H18B . . 109.3 ?
C19 C18 H18B . . 109.3 ?
H18A C18 H18B . . 107.9 ?
O1 C28 N1 . . 120.33(16) ?
O1 C28 C6 . . 126.36(17) ?
N1 C28 C6 . . 113.24(16) ?
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
S1 C7 . 1.7286(19) ?
S1 C5 . 1.745(2) ?
S2 C2 . 1.799(2) ?
S2 C1 . 1.803(2) ?
N2 C8 . 1.308(2) ?
N2 C7 . 1.365(2) ?
N1 C8 . 1.399(2) ?
N1 C28 . 1.425(2) ?
N1 C9 . 1.453(2) ?
O1 C28 . 1.216(2) ?
C6 C7 . 1.372(3) ?
C6 C28 . 1.435(2) ?
C6 C4 . 1.439(2) ?
C4 C5 . 1.353(3) ?
C4 C3 . 1.500(3) ?
C8 N3 . 1.373(2) ?
C5 C1 . 1.501(3) ?
C3 C2 . 1.514(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
N3 C22 . 1.478(2) ?
N3 C20 . 1.478(2) ?
C9 C14 . 1.376(3) ?
C9 C10 . 1.379(3) ?
C22 C23 . 1.502(3) ?
C22 C27 . 1.513(3) ?
C22 H22 . 0.9800 ?
C20 C15 . 1.521(3) ?
C20 C19 . 1.525(3) ?
C20 H20 . 0.9800 ?
C10 C11 . 1.377(3) ?
C10 H10 . 0.9300 ?
C14 C13 . 1.381(3) ?
C14 H14 . 0.9300 ?
C27 C26 . 1.526(3) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C23 C24 . 1.527(3) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C13 C12 . 1.375(3) ?
C13 H13 . 0.9300 ?
C12 C11 . 1.370(3) ?
C12 H12 . 0.9300 ?
C15 C16 . 1.522(3) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C26 C25 . 1.497(3) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C19 C18 . 1.521(3) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C11 H11 . 0.9300 ?
C24 C25 . 1.498(3) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C16 C17 . 1.509(4) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.511(4) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
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
C2 H2B O1 3_556 0.97 2.54 3.359(3) 142
C11 H11 O1 3 0.93 2.57 3.199(3) 126
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
C8 N2 C7 C6 . . . . -5.7(3) ?
C8 N2 C7 S1 . . . . 179.04(14) ?
C28 C6 C7 N2 . . . . 7.6(3) ?
C4 C6 C7 N2 . . . . -174.80(18) ?
C28 C6 C7 S1 . . . . -176.68(14) ?
C4 C6 C7 S1 . . . . 0.9(2) ?
C5 S1 C7 N2 . . . . 174.90(17) ?
C5 S1 C7 C6 . . . . -1.09(16) ?
C7 C6 C4 C5 . . . . -0.2(2) ?
C28 C6 C4 C5 . . . . 177.14(19) ?
C7 C6 C4 C3 . . . . 179.31(19) ?
C28 C6 C4 C3 . . . . -3.4(3) ?
C7 N2 C8 N3 . . . . 177.25(16) ?
C7 N2 C8 N1 . . . . -3.5(3) ?
C28 N1 C8 N2 . . . . 10.6(3) ?
C9 N1 C8 N2 . . . . -155.50(17) ?
C28 N1 C8 N3 . . . . -170.12(16) ?
C9 N1 C8 N3 . . . . 23.8(2) ?
C6 C4 C5 C1 . . . . 178.0(2) ?
C3 C4 C5 C1 . . . . -1.4(3) ?
C6 C4 C5 S1 . . . . -0.7(2) ?
C3 C4 C5 S1 . . . . 179.85(16) ?
C7 S1 C5 C4 . . . . 1.02(17) ?
C7 S1 C5 C1 . . . . -177.80(18) ?
C5 C4 C3 C2 . . . . -10.5(3) ?
C6 C4 C3 C2 . . . . 170.07(19) ?
C4 C5 C1 S2 . . . . -23.8(3) ?
S1 C5 C1 S2 . . . . 154.80(12) ?
C2 S2 C1 C5 . . . . 49.27(17) ?
C4 C3 C2 S2 . . . . 47.5(2) ?
C1 S2 C2 C3 . . . . -64.11(18) ?
N2 C8 N3 C22 . . . . 35.6(3) ?
N1 C8 N3 C22 . . . . -143.67(16) ?
N2 C8 N3 C20 . . . . -127.97(19) ?
N1 C8 N3 C20 . . . . 52.7(2) ?
C8 N1 C9 C14 . . . . -119.1(2) ?
C28 N1 C9 C14 . . . . 73.7(2) ?
C8 N1 C9 C10 . . . . 64.4(2) ?
C28 N1 C9 C10 . . . . -102.80(19) ?
C8 N3 C22 C23 . . . . 57.9(2) ?
C20 N3 C22 C23 . . . . -138.37(18) ?
C8 N3 C22 C27 . . . . -72.5(2) ?
C20 N3 C22 C27 . . . . 91.2(2) ?
C8 N3 C20 C15 . . . . -131.05(19) ?
C22 N3 C20 C15 . . . . 65.0(2) ?
C8 N3 C20 C19 . . . . 102.2(2) ?
C22 N3 C20 C19 . . . . -61.8(2) ?
C14 C9 C10 C11 . . . . 2.0(3) ?
N1 C9 C10 C11 . . . . 178.53(17) ?
C10 C9 C14 C13 . . . . -2.4(3) ?
N1 C9 C14 C13 . . . . -178.87(18) ?
N3 C22 C27 C26 . . . . -175.41(18) ?
C23 C22 C27 C26 . . . . 54.7(2) ?
N3 C22 C23 C24 . . . . 173.60(18) ?
C27 C22 C23 C24 . . . . -53.0(2) ?
C9 C14 C13 C12 . . . . 1.2(3) ?
C14 C13 C12 C11 . . . . 0.5(4) ?
N3 C20 C15 C16 . . . . 171.91(19) ?
C19 C20 C15 C16 . . . . -59.2(2) ?
C22 C27 C26 C25 . . . . -55.9(3) ?
N3 C20 C19 C18 . . . . -171.88(18) ?
C15 C20 C19 C18 . . . . 59.4(2) ?
C13 C12 C11 C10 . . . . -1.0(3) ?
C9 C10 C11 C12 . . . . -0.3(3) ?
C22 C23 C24 C25 . . . . 52.1(3) ?
C27 C26 C25 C24 . . . . 55.1(3) ?
C23 C24 C25 C26 . . . . -53.0(3) ?
C20 C15 C16 C17 . . . . 55.8(3) ?
C15 C16 C17 C18 . . . . -52.8(3) ?
C16 C17 C18 C19 . . . . 53.3(3) ?
C20 C19 C18 C17 . . . . -56.4(3) ?
C8 N1 C28 O1 . . . . 174.84(17) ?
C9 N1 C28 O1 . . . . -18.3(2) ?
C8 N1 C28 C6 . . . . -8.0(2) ?
C9 N1 C28 C6 . . . . 158.83(16) ?
C7 C6 C28 O1 . . . . 176.52(19) ?
C4 C6 C28 O1 . . . . -0.7(3) ?
C7 C6 C28 N1 . . . . -0.4(2) ?
C4 C6 C28 N1 . . . . -177.64(17) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656581
