#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/09/7000930.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_7000930
loop_
_publ_author_name
'Powell, Adam B.'
'Brown, Jaclyn R.'
'Vasudevan, Kalyan V.'
'Cowley, Alan H.'
_publ_section_title
;
 Facile syntheses of thiophene-substituted 1,4-diazabutadiene
 (α-diimine) ligands and their conversion to phosphenium triiodide
 salts
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2521
_journal_page_last               2527
_journal_paper_doi               10.1039/b820202h
_journal_year                    2009
_chemical_formula_moiety         'C35 H26 Cl2 N2 S2'
_chemical_formula_sum            'C35 H26 Cl2 N2 S2'
_chemical_formula_weight         609.60
_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
;
manual editing of the .cif file
created by SHELXTL Ver. 6.10
;
_cell_angle_alpha                100.09(3)
_cell_angle_beta                 103.56(3)
_cell_angle_gamma                95.64(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5726(19)
_cell_length_b                   10.449(2)
_cell_length_c                   15.535(3)
_cell_measurement_reflns_used    17032
_cell_measurement_temperature    153(2)
_cell_volume                     1471.3(6)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scan
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10484
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0709
_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)+(0.0560P)²+0.8140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                3329
_reflns_number_total             6669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820202h.txt
_cod_data_source_block           jbkv090b
_cod_original_cell_volume        1471.3(5)
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7000930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3919(3) 0.3127(3) 0.2168(2) 0.0197(8) Uani 1 1 d . . .
C2 C 0.2852(3) 0.4087(3) 0.2274(2) 0.0196(8) Uani 1 1 d . . .
C3 C 0.5462(4) 0.3687(3) 0.2280(2) 0.0205(8) Uani 1 1 d . . .
C4 C 0.6412(4) 0.2899(4) 0.1979(2) 0.0240(8) Uani 1 1 d . . .
H4 H 0.6081 0.2021 0.1708 0.029 Uiso 1 1 calc R . .
C5 C 0.7830(4) 0.3402(4) 0.2078(2) 0.0309(9) Uani 1 1 d . . .
H5 H 0.8456 0.2865 0.1875 0.037 Uiso 1 1 calc R . .
C6 C 0.8330(4) 0.4706(4) 0.2479(2) 0.0339(10) Uani 1 1 d . . .
H6 H 0.9289 0.5050 0.2537 0.041 Uiso 1 1 calc R . .
C7 C 0.7413(4) 0.5494(4) 0.2790(2) 0.0294(9) Uani 1 1 d . . .
H7 H 0.7760 0.6367 0.3070 0.035 Uiso 1 1 calc R . .
C8 C 0.5976(4) 0.4998(3) 0.2688(2) 0.0240(8) Uani 1 1 d . . .
H8 H 0.5355 0.5539 0.2892 0.029 Uiso 1 1 calc R . .
C9 C 0.2503(3) 0.4877(3) 0.1557(2) 0.0196(8) Uani 1 1 d . . .
C10 C 0.2808(4) 0.4489(3) 0.0725(2) 0.0233(8) Uani 1 1 d . . .
H10 H 0.3296 0.3771 0.0629 0.028 Uiso 1 1 calc R . .
C11 C 0.2389(4) 0.5165(3) 0.0038(2) 0.0290(9) Uani 1 1 d . . .
H11 H 0.2594 0.4900 -0.0517 0.035 Uiso 1 1 calc R . .
C12 C 0.1670(4) 0.6232(4) 0.0178(2) 0.0325(10) Uani 1 1 d . . .
H12 H 0.1373 0.6677 -0.0286 0.039 Uiso 1 1 calc R . .
C13 C 0.1390(4) 0.6639(4) 0.1004(3) 0.0350(10) Uani 1 1 d . . .
H13 H 0.0919 0.7368 0.1102 0.042 Uiso 1 1 calc R . .
C14 C 0.1807(4) 0.5967(3) 0.1687(2) 0.0286(9) Uani 1 1 d . . .
H14 H 0.1619 0.6251 0.2245 0.034 Uiso 1 1 calc R . .
C15 C 0.2133(4) 0.1266(3) 0.1827(2) 0.0227(8) Uani 1 1 d . . .
C16 C 0.1824(4) 0.0343(3) 0.2332(2) 0.0285(9) Uani 1 1 d . . .
H16 H 0.2551 0.0198 0.2803 0.034 Uiso 1 1 calc R . .
C17 C 0.0453(4) -0.0353(3) 0.2137(2) 0.0283(9) Uani 1 1 d . . .
H17 H 0.0258 -0.0945 0.2491 0.034 Uiso 1 1 calc R . .
C18 C -0.0656(4) -0.0187(3) 0.1415(2) 0.0229(8) Uani 1 1 d . . .
C19 C -0.0335(4) 0.0744(3) 0.0922(2) 0.0246(8) Uani 1 1 d . . .
H19 H -0.1058 0.0882 0.0445 0.030 Uiso 1 1 calc R . .
C20 C 0.1022(4) 0.1462(3) 0.1122(2) 0.0244(8) Uani 1 1 d . . .
H20 H 0.1202 0.2084 0.0785 0.029 Uiso 1 1 calc R . .
C21 C -0.2087(4) -0.0998(3) 0.1187(2) 0.0245(8) Uani 1 1 d . . .
C22 C -0.2497(4) -0.2115(3) 0.1500(2) 0.0311(9) Uani 1 1 d . . .
H22 H -0.1867 -0.2496 0.1899 0.037 Uiso 1 1 calc R . .
C23 C -0.4001(4) -0.2593(4) 0.1129(3) 0.0387(10) Uani 1 1 d . . .
H23 H -0.4463 -0.3330 0.1264 0.046 Uiso 1 1 calc R . .
C24 C -0.4689(4) -0.1888(4) 0.0570(3) 0.0393(10) Uani 1 1 d . . .
H24 H -0.5673 -0.2076 0.0276 0.047 Uiso 1 1 calc R . .
C25 C 0.2515(4) 0.3502(3) 0.3618(2) 0.0229(8) Uani 1 1 d . . .
C26 C 0.3897(4) 0.3444(3) 0.4139(2) 0.0290(9) Uani 1 1 d . . .
H26 H 0.4706 0.3892 0.4030 0.035 Uiso 1 1 calc R . .
C27 C 0.4083(4) 0.2728(3) 0.4815(2) 0.0293(9) Uani 1 1 d . . .
H27 H 0.5016 0.2703 0.5155 0.035 Uiso 1 1 calc R . .
C28 C 0.2893(4) 0.2039(3) 0.4998(2) 0.0256(8) Uani 1 1 d . . .
C29 C 0.1514(4) 0.2134(3) 0.4486(2) 0.0288(9) Uani 1 1 d . . .
H29 H 0.0703 0.1693 0.4596 0.035 Uiso 1 1 calc R . .
C30 C 0.1324(4) 0.2863(3) 0.3821(2) 0.0261(9) Uani 1 1 d . . .
H30 H 0.0390 0.2930 0.3504 0.031 Uiso 1 1 calc R . .
C31 C 0.3063(4) 0.1222(3) 0.5692(2) 0.0309(9) Uani 1 1 d . . .
C32 C 0.1945(4) 0.0591(3) 0.6012(2) 0.0217(8) Uani 1 1 d . . .
H32 H 0.0961 0.0657 0.5835 0.026 Uiso 1 1 calc R . .
C33 C 0.2592(5) -0.0156(4) 0.6648(3) 0.0408(11) Uani 1 1 d . . .
H33 H 0.2046 -0.0666 0.6920 0.049 Uiso 1 1 calc R . .
C34 C 0.4019(5) -0.0070(5) 0.6820(3) 0.0600(14) Uani 1 1 d . . .
H34 H 0.4570 -0.0504 0.7222 0.072 Uiso 1 1 calc R . .
C35 C 0.1019(4) 0.6349(4) 0.4417(3) 0.0406(10) Uani 1 1 d . . .
H35A H 0.0000 0.6284 0.4413 0.049 Uiso 1 1 calc R . .
H35B H 0.1130 0.5615 0.3972 0.049 Uiso 1 1 calc R . .
N1 N 0.3580(3) 0.1874(3) 0.19979(17) 0.0217(7) Uani 1 1 d . . .
N2 N 0.2226(3) 0.4232(3) 0.29169(17) 0.0216(7) Uani 1 1 d . . .
S1 S 0.47343(14) 0.09167(18) 0.62293(11) 0.0916(6) Uani 1 1 d . . .
S2 S -0.35525(11) -0.06078(11) 0.04587(8) 0.0464(3) Uani 1 1 d . . .
Cl1 Cl 0.20299(12) 0.62344(12) 0.54814(7) 0.0516(3) Uani 1 1 d . . .
Cl2 Cl 0.15431(14) 0.78190(11) 0.41061(8) 0.0601(4) Uani 1 1 d . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 118.4(3) . . ?
N1 C1 C2 124.1(3) . . ?
C3 C1 C2 117.4(3) . . ?
N2 C2 C9 119.1(3) . . ?
N2 C2 C1 124.1(3) . . ?
C9 C2 C1 116.8(3) . . ?
C8 C3 C4 118.9(3) . . ?
C8 C3 C1 120.9(3) . . ?
C4 C3 C1 120.2(3) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C2 121.0(3) . . ?
C10 C9 C2 120.4(3) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C16 C15 C20 118.5(3) . . ?
C16 C15 N1 118.7(3) . . ?
C20 C15 N1 122.6(3) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 117.6(3) . . ?
C19 C18 C21 122.2(3) . . ?
C17 C18 C21 120.2(3) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C15 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C18 128.9(3) . . ?
C22 C21 S2 110.3(3) . . ?
C18 C21 S2 120.8(2) . . ?
C21 C22 C23 111.3(3) . . ?
C21 C22 H22 124.4 . . ?
C23 C22 H22 124.4 . . ?
C24 C23 C22 113.8(3) . . ?
C24 C23 H23 123.1 . . ?
C22 C23 H23 123.1 . . ?
C23 C24 S2 112.0(3) . . ?
C23 C24 H24 124.0 . . ?
S2 C24 H24 124.0 . . ?
C30 C25 C26 118.2(3) . . ?
C30 C25 N2 117.3(3) . . ?
C26 C25 N2 124.5(3) . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 117.2(3) . . ?
C29 C28 C31 120.4(3) . . ?
C27 C28 C31 122.4(3) . . ?
C30 C29 C28 121.7(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C25 120.7(3) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C28 127.7(3) . . ?
C32 C31 S1 110.8(2) . . ?
C28 C31 S1 121.5(3) . . ?
C31 C32 C33 108.8(3) . . ?
C31 C32 H32 125.6 . . ?
C33 C32 H32 125.6 . . ?
C34 C33 C32 115.2(3) . . ?
C34 C33 H33 122.4 . . ?
C32 C33 H33 122.4 . . ?
C33 C34 S1 112.5(3) . . ?
C33 C34 H34 123.7 . . ?
S1 C34 H34 123.7 . . ?
Cl1 C35 Cl2 112.7(2) . . ?
Cl1 C35 H35A 109.1 . . ?
Cl2 C35 H35A 109.1 . . ?
Cl1 C35 H35B 109.1 . . ?
Cl2 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C1 N1 C15 122.0(3) . . ?
C2 N2 C25 121.5(3) . . ?
C34 S1 C31 92.6(2) . . ?
C24 S2 C21 92.65(18) . . ?
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 N1 1.282(4) . ?
C1 C3 1.493(4) . ?
C1 C2 1.516(5) . ?
C2 N2 1.275(4) . ?
C2 C9 1.494(4) . ?
C3 C8 1.391(5) . ?
C3 C4 1.392(5) . ?
C4 C5 1.369(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.383(5) . ?
C9 C10 1.392(5) . ?
C10 C11 1.384(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.396(4) . ?
C15 C20 1.396(4) . ?
C15 N1 1.410(4) . ?
C16 C17 1.376(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(4) . ?
C18 C21 1.469(5) . ?
C19 C20 1.373(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.396(4) . ?
C21 S2 1.716(3) . ?
C22 C23 1.423(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.335(5) . ?
C23 H23 0.9300 . ?
C24 S2 1.699(4) . ?
C24 H24 0.9300 . ?
C25 C30 1.392(4) . ?
C25 C26 1.393(5) . ?
C25 N2 1.426(4) . ?
C26 C27 1.382(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(5) . ?
C28 C31 1.478(4) . ?
C29 C30 1.377(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.432(5) . ?
C31 S1 1.711(4) . ?
C32 C33 1.431(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.320(6) . ?
C33 H33 0.9300 . ?
C34 S1 1.692(4) . ?
C34 H34 0.9300 . ?
C35 Cl1 1.740(4) . ?
C35 Cl2 1.751(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
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
N1 C1 C2 N2 66.3(4) . . . . ?
C3 C1 C2 N2 -113.0(3) . . . . ?
N1 C1 C2 C9 -112.0(3) . . . . ?
C3 C1 C2 C9 68.6(4) . . . . ?
N1 C1 C3 C8 -163.3(3) . . . . ?
C2 C1 C3 C8 16.1(4) . . . . ?
N1 C1 C3 C4 16.5(4) . . . . ?
C2 C1 C3 C4 -164.1(3) . . . . ?
C8 C3 C4 C5 -0.3(4) . . . . ?
C1 C3 C4 C5 180.0(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C5 C6 C7 C8 -1.3(5) . . . . ?
C6 C7 C8 C3 1.0(5) . . . . ?
C4 C3 C8 C7 -0.2(4) . . . . ?
C1 C3 C8 C7 179.6(3) . . . . ?
N2 C2 C9 C14 15.9(5) . . . . ?
C1 C2 C9 C14 -165.7(3) . . . . ?
N2 C2 C9 C10 -160.9(3) . . . . ?
C1 C2 C9 C10 17.6(4) . . . . ?
C14 C9 C10 C11 -1.6(5) . . . . ?
C2 C9 C10 C11 175.3(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 1.2(5) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C12 C13 C14 C9 -0.3(6) . . . . ?
C10 C9 C14 C13 1.6(5) . . . . ?
C2 C9 C14 C13 -175.2(3) . . . . ?
C20 C15 C16 C17 -0.1(5) . . . . ?
N1 C15 C16 C17 -174.6(3) . . . . ?
C15 C16 C17 C18 1.9(6) . . . . ?
C16 C17 C18 C19 -2.3(5) . . . . ?
C16 C17 C18 C21 176.4(3) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C21 C18 C19 C20 -177.6(3) . . . . ?
C18 C19 C20 C15 0.7(5) . . . . ?
C16 C15 C20 C19 -1.2(5) . . . . ?
N1 C15 C20 C19 173.0(3) . . . . ?
C19 C18 C21 C22 167.2(4) . . . . ?
C17 C18 C21 C22 -11.4(6) . . . . ?
C19 C18 C21 S2 -14.1(5) . . . . ?
C17 C18 C21 S2 167.3(3) . . . . ?
C18 C21 C22 C23 178.5(4) . . . . ?
S2 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 S2 0.1(5) . . . . ?
C30 C25 C26 C27 2.5(5) . . . . ?
N2 C25 C26 C27 179.0(3) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C26 C27 C28 C29 -1.6(5) . . . . ?
C26 C27 C28 C31 177.4(3) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C31 C28 C29 C30 -178.5(3) . . . . ?
C28 C29 C30 C25 2.0(5) . . . . ?
C26 C25 C30 C29 -3.5(5) . . . . ?
N2 C25 C30 C29 179.7(3) . . . . ?
C29 C28 C31 C32 -8.4(6) . . . . ?
C27 C28 C31 C32 172.5(4) . . . . ?
C29 C28 C31 S1 171.6(3) . . . . ?
C27 C28 C31 S1 -7.5(5) . . . . ?
C28 C31 C32 C33 176.8(3) . . . . ?
S1 C31 C32 C33 -3.2(4) . . . . ?
C31 C32 C33 C34 2.2(5) . . . . ?
C32 C33 C34 S1 -0.3(5) . . . . ?
C3 C1 N1 C15 -176.0(3) . . . . ?
C2 C1 N1 C15 4.6(5) . . . . ?
C16 C15 N1 C1 -127.1(3) . . . . ?
C20 C15 N1 C1 58.7(5) . . . . ?
C9 C2 N2 C25 179.9(3) . . . . ?
C1 C2 N2 C25 1.5(5) . . . . ?
C30 C25 N2 C2 -130.3(3) . . . . ?
C26 C25 N2 C2 53.1(5) . . . . ?
C33 C34 S1 C31 -1.4(4) . . . . ?
C32 C31 S1 C34 2.7(3) . . . . ?
C28 C31 S1 C34 -177.3(3) . . . . ?
C23 C24 S2 C21 -0.3(3) . . . . ?
C22 C21 S2 C24 0.4(3) . . . . ?
C18 C21 S2 C24 -178.6(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652590
