#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/19/7201950.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_7201950
loop_
_publ_author_name
'Broker, Grant A.'
'Bettens, Ryan P. A.'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Co-crystallisation of 2,2′-dithiodibenzoic acid with the
 isomeric n-pyridinealdazines, n = 2, 3 and 4: supramolecular polymers
 and the influence of steric factors upon aggregation patterns
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              879
_journal_paper_doi               10.1039/b800797g
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C14 H10 O4 S2, 1.5(C12 H10 N4)'
_chemical_formula_sum            'C32 H25 N6 O4 S2'
_chemical_formula_weight         621.70
_chemical_name_systematic
;
?
;
_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                100.40(3)
_cell_angle_beta                 103.54(3)
_cell_angle_gamma                98.97(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7631(16)
_cell_length_b                   12.907(3)
_cell_length_c                   15.690(3)
_cell_measurement_reflns_used    5250
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      3.4
_cell_volume                     1470.7(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) & DIAMOND (Crystal Impact, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  AFC12Κ/SATURN724
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29076
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         3.3
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.22
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6074
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.036
_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)+(0.0361P)²+0.5114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                5945
_reflns_number_total             6074
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b800797g.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        1470.7(5)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               7201950
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
S1 S 0.21940(5) 0.90749(3) 0.29474(2) 0.02929(9) Uani 1 1 d . . .
S2 S 0.14748(4) 0.74491(3) 0.24097(2) 0.02961(9) Uani 1 1 d . . .
O1 O 0.35214(18) 1.21262(9) 0.49500(8) 0.0467(3) Uani 1 1 d D . .
H1O H 0.3743 1.2630 0.4694 0.070 Uiso 1 1 d D . .
O2 O 0.34415(16) 1.11693(8) 0.36017(7) 0.0393(3) Uani 1 1 d . . .
O3 O -0.19068(14) 0.44241(8) 0.06630(8) 0.0396(3) Uani 1 1 d D . .
H3O H -0.1250 0.3989 0.0544 0.059 Uiso 1 1 d D . .
O4 O 0.07331(14) 0.54288(9) 0.15230(9) 0.0481(3) Uani 1 1 d . . .
N1 N 0.39403(17) 1.37743(10) 0.41469(9) 0.0347(3) Uani 1 1 d . . .
N2 N 0.05566(19) 1.51019(11) 0.47172(9) 0.0402(3) Uani 1 1 d . . .
N3 N 0.02590(16) 0.30536(9) 0.03071(8) 0.0299(3) Uani 1 1 d . . .
N4 N -0.26871(16) 0.05679(10) -0.09071(8) 0.0325(3) Uani 1 1 d . . .
N5 N -0.45768(16) 0.02024(9) -0.11374(8) 0.0315(3) Uani 1 1 d . . .
N6 N -0.72330(18) -0.23963(10) -0.21786(10) 0.0402(3) Uani 1 1 d . . .
C1 C 0.21633(18) 0.92127(11) 0.41014(9) 0.0281(3) Uani 1 1 d . . .
C2 C 0.26910(19) 1.02429(11) 0.46811(9) 0.0301(3) Uani 1 1 d . . .
C3 C 0.2653(2) 1.03522(13) 0.55776(10) 0.0410(4) Uani 1 1 d . . .
H3 H 0.3005 1.1047 0.5970 0.049 Uiso 1 1 calc R . .
C4 C 0.2115(3) 0.94697(15) 0.59018(11) 0.0499(4) Uani 1 1 d . . .
H4 H 0.2105 0.9554 0.6515 0.060 Uiso 1 1 calc R . .
C5 C 0.1592(3) 0.84627(14) 0.53325(12) 0.0457(4) Uani 1 1 d . . .
H5 H 0.1220 0.7853 0.5556 0.055 Uiso 1 1 calc R . .
C6 C 0.1602(2) 0.83311(12) 0.44407(11) 0.0364(3) Uani 1 1 d . . .
H6 H 0.1223 0.7633 0.4055 0.044 Uiso 1 1 calc R . .
C7 C 0.32540(19) 1.12115(11) 0.43518(10) 0.0313(3) Uani 1 1 d . . .
C8 C -0.09513(18) 0.71456(10) 0.20689(9) 0.0255(3) Uani 1 1 d . . .
C9 C -0.18970(18) 0.61371(10) 0.15168(9) 0.0266(3) Uani 1 1 d . . .
C10 C -0.37849(19) 0.59247(11) 0.12308(9) 0.0295(3) Uani 1 1 d . . .
H10 H -0.4418 0.5246 0.0853 0.035 Uiso 1 1 calc R . .
C11 C -0.47528(19) 0.66824(12) 0.14864(10) 0.0316(3) Uani 1 1 d . . .
H11 H -0.6038 0.6530 0.1283 0.038 Uiso 1 1 calc R . .
C12 C -0.3821(2) 0.76676(12) 0.20437(10) 0.0316(3) Uani 1 1 d . . .
H12 H -0.4474 0.8191 0.2229 0.038 Uiso 1 1 calc R . .
C13 C -0.19453(19) 0.78986(11) 0.23339(9) 0.0293(3) Uani 1 1 d . . .
H13 H -0.1329 0.8577 0.2718 0.035 Uiso 1 1 calc R . .
C14 C -0.08919(19) 0.53051(11) 0.12367(9) 0.0296(3) Uani 1 1 d . . .
C15 C 0.2948(2) 1.45409(11) 0.41611(10) 0.0330(3) Uani 1 1 d . . .
C16 C 0.3108(2) 1.53253(14) 0.36766(12) 0.0450(4) Uani 1 1 d . . .
H16 H 0.2401 1.5863 0.3700 0.054 Uiso 1 1 calc R . .
C17 C 0.4313(3) 1.53129(16) 0.31588(13) 0.0538(5) Uani 1 1 d . . .
H17 H 0.4453 1.5848 0.2822 0.065 Uiso 1 1 calc R . .
C18 C 0.5315(2) 1.45240(16) 0.31302(12) 0.0482(4) Uani 1 1 d . . .
H18 H 0.6147 1.4502 0.2773 0.058 Uiso 1 1 calc R . .
C19 C 0.5086(2) 1.37674(13) 0.36301(11) 0.0410(4) Uani 1 1 d . . .
H19 H 0.5769 1.3218 0.3607 0.049 Uiso 1 1 calc R . .
C20 C 0.1666(2) 1.44698(12) 0.47102(10) 0.0349(3) Uani 1 1 d . . .
H20 H 0.1660 1.3947 0.5066 0.042 Uiso 1 1 calc R . .
C21 C -0.02243(18) 0.20091(11) -0.01245(9) 0.0269(3) Uani 1 1 d . . .
C22 C 0.1046(2) 0.13895(11) -0.02481(10) 0.0319(3) Uani 1 1 d . . .
H22 H 0.0663 0.0651 -0.0549 0.038 Uiso 1 1 calc R . .
C23 C 0.2864(2) 0.18533(12) 0.00684(10) 0.0331(3) Uani 1 1 d . . .
H23 H 0.3750 0.1446 -0.0024 0.040 Uiso 1 1 calc R . .
C24 C 0.3376(2) 0.29206(12) 0.05231(10) 0.0340(3) Uani 1 1 d . . .
H24 H 0.4619 0.3259 0.0760 0.041 Uiso 1 1 calc R . .
C25 C 0.2035(2) 0.34868(12) 0.06253(10) 0.0341(3) Uani 1 1 d . . .
H25 H 0.2392 0.4221 0.0938 0.041 Uiso 1 1 calc R . .
C26 C -0.21671(19) 0.15353(11) -0.04477(9) 0.0293(3) Uani 1 1 d . . .
H26 H -0.3028 0.1944 -0.0316 0.035 Uiso 1 1 calc R . .
C27 C -0.50519(19) -0.07557(11) -0.16200(10) 0.0314(3) Uani 1 1 d . . .
H27 H -0.4168 -0.1104 -0.1808 0.038 Uiso 1 1 calc R . .
C28 C -0.69521(19) -0.13244(11) -0.18874(9) 0.0293(3) Uani 1 1 d . . .
C29 C -0.8948(2) -0.29398(14) -0.23826(12) 0.0456(4) Uani 1 1 d . . .
H29 H -0.9182 -0.3701 -0.2582 0.055 Uiso 1 1 calc R . .
C30 C -1.0397(2) -0.24589(15) -0.23201(11) 0.0442(4) Uani 1 1 d . . .
H30 H -1.1586 -0.2883 -0.2466 0.053 Uiso 1 1 calc R . .
C31 C -1.0092(2) -0.13587(14) -0.20445(10) 0.0406(4) Uani 1 1 d . . .
H31 H -1.1067 -0.1006 -0.2008 0.049 Uiso 1 1 calc R . .
C32 C -0.8337(2) -0.07777(12) -0.18211(10) 0.0333(3) Uani 1 1 d . . .
H32 H -0.8081 -0.0016 -0.1625 0.040 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 S2 104.73(6) . . ?
C8 S2 S1 105.32(6) . . ?
C7 O1 H1O 107.4 . . ?
C14 O3 H3O 109.5 . . ?
C19 N1 C15 118.45(14) . . ?
C20 N2 N2 111.76(16) . 2_586 ?
C25 N3 C21 117.53(12) . . ?
C26 N4 N5 113.05(12) . . ?
C27 N5 N4 111.29(12) . . ?
C29 N6 C28 116.39(14) . . ?
C6 C1 C2 118.75(13) . . ?
C6 C1 S1 121.96(11) . . ?
C2 C1 S1 119.28(11) . . ?
C3 C2 C1 119.33(14) . . ?
C3 C2 C7 119.56(13) . . ?
C1 C2 C7 121.10(13) . . ?
C4 C3 C2 120.99(15) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.59(15) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.70(16) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.63(15) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O2 C7 O1 123.22(14) . . ?
O2 C7 C2 123.03(13) . . ?
O1 C7 C2 113.74(13) . . ?
C13 C8 C9 118.54(12) . . ?
C13 C8 S2 121.26(11) . . ?
C9 C8 S2 120.19(10) . . ?
C10 C9 C8 119.60(12) . . ?
C10 C9 C14 120.17(12) . . ?
C8 C9 C14 120.23(12) . . ?
C11 C10 C9 121.31(13) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.00(13) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 120.73(13) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 120.79(13) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
O4 C14 O3 122.97(13) . . ?
O4 C14 C9 122.08(13) . . ?
O3 C14 C9 114.94(12) . . ?
N1 C15 C16 122.06(15) . . ?
N1 C15 C20 115.39(13) . . ?
C16 C15 C20 122.53(14) . . ?
C17 C16 C15 118.57(16) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 119.78(17) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 118.53(16) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
N1 C19 C18 122.59(16) . . ?
N1 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
N2 C20 C15 120.77(14) . . ?
N2 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
N3 C21 C22 122.15(13) . . ?
N3 C21 C26 117.12(12) . . ?
C22 C21 C26 120.71(13) . . ?
C23 C22 C21 119.51(13) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 118.81(13) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C23 C24 C25 118.48(14) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
N3 C25 C24 123.50(13) . . ?
N3 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
N4 C26 C21 119.15(13) . . ?
N4 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
N5 C27 C28 120.54(13) . . ?
N5 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
N6 C28 C32 123.29(14) . . ?
N6 C28 C27 115.29(13) . . ?
C32 C28 C27 121.42(13) . . ?
N6 C29 C30 123.86(16) . . ?
N6 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
C31 C30 C29 118.98(15) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 118.50(15) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C28 118.94(15) . . ?
C31 C32 H32 120.5 . . ?
C28 C32 H32 120.5 . . ?
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
S1 C1 1.7932(15) . ?
S1 S2 2.0498(8) . ?
S2 C8 1.7914(14) . ?
O1 C7 1.3230(18) . ?
O1 H1O 0.8401 . ?
O2 C7 1.2120(18) . ?
O3 C14 1.3202(18) . ?
O3 H3O 0.8402 . ?
O4 C14 1.2102(18) . ?
N1 C19 1.336(2) . ?
N1 C15 1.3458(19) . ?
N2 C20 1.276(2) . ?
N2 N2 1.406(3) 2_586 ?
N3 C25 1.3417(19) . ?
N3 C21 1.3455(18) . ?
N4 C26 1.2741(19) . ?
N4 N5 1.4070(17) . ?
N5 C27 1.2757(19) . ?
N6 C29 1.340(2) . ?
N6 C28 1.3422(19) . ?
C1 C6 1.393(2) . ?
C1 C2 1.408(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.480(2) . ?
C3 C4 1.375(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C13 1.3968(19) . ?
C8 C9 1.4074(19) . ?
C9 C10 1.3953(19) . ?
C9 C14 1.4855(19) . ?
C10 C11 1.382(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.379(2) . ?
C15 C20 1.463(2) . ?
C16 C17 1.375(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.3887(19) . ?
C21 C26 1.466(2) . ?
C22 C23 1.378(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.467(2) . ?
C27 H27 0.9500 . ?
C28 C32 1.388(2) . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
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
C1 S1 S2 C8 85.90(7) . . . . ?
C26 N4 N5 C27 177.96(13) . . . . ?
S2 S1 C1 C6 -4.31(13) . . . . ?
S2 S1 C1 C2 176.81(10) . . . . ?
C6 C1 C2 C3 0.5(2) . . . . ?
S1 C1 C2 C3 179.47(11) . . . . ?
C6 C1 C2 C7 -178.40(13) . . . . ?
S1 C1 C2 C7 0.52(18) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C7 C2 C3 C4 179.19(15) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C2 C1 C6 C5 -1.1(2) . . . . ?
S1 C1 C6 C5 -179.95(12) . . . . ?
C3 C2 C7 O2 174.60(14) . . . . ?
C1 C2 C7 O2 -6.4(2) . . . . ?
C3 C2 C7 O1 -5.8(2) . . . . ?
C1 C2 C7 O1 173.14(13) . . . . ?
S1 S2 C8 C13 -11.60(12) . . . . ?
S1 S2 C8 C9 167.81(10) . . . . ?
C13 C8 C9 C10 1.6(2) . . . . ?
S2 C8 C9 C10 -177.79(10) . . . . ?
C13 C8 C9 C14 -178.64(12) . . . . ?
S2 C8 C9 C14 1.93(18) . . . . ?
C8 C9 C10 C11 -0.7(2) . . . . ?
C14 C9 C10 C11 179.58(13) . . . . ?
C9 C10 C11 C12 -0.5(2) . . . . ?
C10 C11 C12 C13 0.7(2) . . . . ?
C11 C12 C13 C8 0.2(2) . . . . ?
C9 C8 C13 C12 -1.4(2) . . . . ?
S2 C8 C13 C12 178.00(11) . . . . ?
C10 C9 C14 O4 -174.50(15) . . . . ?
C8 C9 C14 O4 5.8(2) . . . . ?
C10 C9 C14 O3 4.9(2) . . . . ?
C8 C9 C14 O3 -174.87(13) . . . . ?
C19 N1 C15 C16 -1.4(2) . . . . ?
C19 N1 C15 C20 177.40(13) . . . . ?
N1 C15 C16 C17 0.5(3) . . . . ?
C20 C15 C16 C17 -178.21(16) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C15 N1 C19 C18 1.4(2) . . . . ?
C17 C18 C19 N1 -0.5(3) . . . . ?
N2 N2 C20 C15 179.74(15) 2_586 . . . ?
N1 C15 C20 N2 -174.47(14) . . . . ?
C16 C15 C20 N2 4.3(2) . . . . ?
C25 N3 C21 C22 -0.4(2) . . . . ?
C25 N3 C21 C26 178.35(12) . . . . ?
N3 C21 C22 C23 -0.8(2) . . . . ?
C26 C21 C22 C23 -179.51(13) . . . . ?
C21 C22 C23 C24 1.7(2) . . . . ?
C22 C23 C24 C25 -1.3(2) . . . . ?
C21 N3 C25 C24 0.7(2) . . . . ?
C23 C24 C25 N3 0.1(2) . . . . ?
N5 N4 C26 C21 177.28(12) . . . . ?
N3 C21 C26 N4 175.78(13) . . . . ?
C22 C21 C26 N4 -5.5(2) . . . . ?
N4 N5 C27 C28 175.90(12) . . . . ?
C29 N6 C28 C32 -2.1(2) . . . . ?
C29 N6 C28 C27 176.66(14) . . . . ?
N5 C27 C28 N6 -162.94(14) . . . . ?
N5 C27 C28 C32 15.8(2) . . . . ?
C28 N6 C29 C30 0.9(3) . . . . ?
N6 C29 C30 C31 0.8(3) . . . . ?
C29 C30 C31 C32 -1.4(2) . . . . ?
C30 C31 C32 C28 0.3(2) . . . . ?
N6 C28 C32 C31 1.5(2) . . . . ?
C27 C28 C32 C31 -177.16(13) . . . . ?
