##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2006-07-12
_journal_date_accepted     2006-07-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      8
_journal_page_first     m1880
_journal_page_last     m1881
_journal_paper_category     EM
_journal_coeditor_code     LH2134
_publ_contact_author_name     'Ng, Seik Weng'
_publ_contact_author_address
;
Department of Chemistry
University of Malaya
50603 Kuala Lumpur
Malaysia
;
_publ_contact_author_email     seikweng@um.edu.my
_publ_contact_author_fax     603-7967-6778
_publ_contact_author_phone     603-7967-6778
_publ_section_title
;\
catena-Poly[[bis(p-toluenesulfonato-κO)cadmium(II)]\
bis(μ₂-1,3-di-4-pyridylpropane-κ²N:N')]
;
loop_
    _publ_author_name
    _publ_author_address
    'Ping, Lin'
;
School of Materials and Chemical Engineering
Zhongyuan Institute of Technology
Zhengzhou
Henan 450007
People's Republic of China
;
    'Wang, Zhi-Cheng'
;
School of Materials and Chemical Engineering
Zhongyuan Institute of Technology
Zhengzhou
Henan 450007
People's Republic of China
;
    'Ng, Seik Weng'
;
Department of Chemistry
University of Malaya
50603 Kuala Lumpur
Malaysia
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
catena-Poly[[bis(p-toluenesulfonato-\kO)cadmium(II)]bis(μ₂-
1,3-di-4-pyridylpropane-κ²N:N')]
;
_chemical_name_common     ?
_chemical_formula_moiety     '(C13 H14 N2)2 (C7 H7 S O3)2 Cd'
_chemical_formula_sum     'C40 H42 Cd N4 O6 S2'
_chemical_formula_iupac     '[Cd (C7 H7 O3 S1)2 (C13 H14 N2)2]'
_chemical_formula_weight     851.30
_chemical_melting_point     ?
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'P n n a'
_symmetry_space_group_name_Hall     '-P 2a 2bc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z'
    '-x+1/2, y+1/2, -z+1/2'
    'x, -y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z'
    'x-1/2, -y-1/2, z-1/2'
    '-x, y-1/2, z-1/2'
_cell_length_a     24.101(2)
_cell_length_b     17.2860(10)
_cell_length_c     9.2556(6)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     3856.0(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7107
_cell_measurement_theta_min     2.4
_cell_measurement_theta_max     25.8
_cell_measurement_temperature     291(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.31
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.466
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1752
_exptl_absorpt_coefficient_mu     0.727
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.790
_exptl_absorpt_correction_T_max     0.892
_diffrn_ambient_temperature     291(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     28015
_diffrn_reflns_av_R_equivalents     0.033
_diffrn_reflns_av_sigmaI/netI     0.022
_diffrn_reflns_theta_min     2.4
_diffrn_reflns_theta_max     27.5
_diffrn_reflns_theta_full     27.5
_diffrn_measured_fraction_theta_max     1.00
_diffrn_measured_fraction_theta_full     1.00
_diffrn_reflns_limit_h_min     -31
_diffrn_reflns_limit_h_max     31
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_reflns_number_total     4435
_reflns_number_gt     3453
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.046
_refine_ls_R_factor_gt     0.034
_refine_ls_wR_factor_gt     0.089
_refine_ls_wR_factor_ref     0.097
_refine_ls_goodness_of_fit_ref     1.05
_refine_ls_restrained_S_all     1.05
_refine_ls_number_reflns     4435
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0459P)²+3.6136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.98
_refine_diff_density_min     -0.75
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEPII (Johnson, 1976)'
_computing_publication_material     SHELXL97
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
    Cd Cd1 0.405880(10)
                      0.7500 0.7500 0.02690(10)
                                              Uani d S 1 . .
    S S1 0.38945(4) 0.62451(5) 1.06925(8) 0.0545(2) Uani d . 1 . .
    O O1 0.40610(10)
                   0.65960(10)
                             0.9354(3) 0.0580(10)
                                                Uani d . 1 . .
    O O2 0.3334(2) 0.6535(2) 1.1083(4) 0.0990(10)
                                                Uani d . 1 . .
    O O3 0.4284(2) 0.6281(2) 1.1782(5) 0.152(2) Uani d . 1 . .
    N N1 0.33390(10)
                   0.67900(10)
                             0.6425(2) 0.0350(10)
                                                Uani d . 1 . .
    N N2 -0.02340(10)
                    0.68020(10)
                              0.3631(2) 0.0320(10)
                                                 Uani d . 1 . .
    C C1 0.38000(10)
                   0.5249(2) 1.0308(3) 0.0390(10)
                                                Uani d . 1 . .
    C C2 0.42170(10)
                   0.4813(2) 0.9677(3) 0.0500(10)
                                                Uani d . 1 . .
    C C3 0.4152(2) 0.4021(2) 0.9516(4) 0.0630(10)
                                                Uani d . 1 . .
    C C4 0.3673(2) 0.3654(2) 0.9958(4) 0.0720(10)
                                                Uani d . 1 . .
    C C5 0.3256(2) 0.4094(2) 1.0543(5) 0.0700(10)
                                                Uani d . 1 . .
    C C6 0.33150(10)
                   0.4886(2) 1.0724(4) 0.0540(10)
                                                Uani d . 1 . .
    C C7 0.3609(3) 0.2787(3) 0.9809(7) 0.140(3) Uani d . 1 . .
    C C8 0.29570(10)
                   0.6500(2) 0.7328(3) 0.0390(10)
                                                Uani d . 1 . .
    C C9 0.24720(10)
                   0.6153(2) 0.6861(3) 0.0380(10)
                                                Uani d . 1 . .
    C C10 0.23600(10)
                    0.6096(2) 0.5397(3) 0.0310(10)
                                                 Uani d . 1 . .
    C C11 0.27590(10)
                    0.6388(2) 0.4465(3) 0.0380(10)
                                                 Uani d . 1 . .
    C C12 0.32350(10)
                    0.6727(2) 0.5004(3) 0.0380(10)
                                                 Uani d . 1 . .
    C C13 0.18300(10)
                    0.5738(2) 0.4834(3) 0.0350(10)
                                                 Uani d . 1 . .
    C C14 0.14340(10)
                    0.5447(2) 0.5972(3) 0.0360(10)
                                                 Uani d . 1 . .
    C C15 0.08980(10)
                    0.5101(2) 0.5362(3) 0.0390(10)
                                                 Uani d . 1 . .
    C C16 0.05110(10)
                    0.5707(2) 0.4757(3) 0.0310(10)
                                                 Uani d . 1 . .
    C C17 0.04680(10)
                    0.5843(2) 0.3280(3) 0.0390(10)
                                                 Uani d . 1 . .
    C C18 0.00980(10)
                    0.6383(2) 0.2775(3) 0.0380(10)
                                                 Uani d . 1 . .
    C C19 -0.01850(10)
                     0.6688(2) 0.5059(3) 0.0350(10)
                                                  Uani d . 1 . .
    C C20 0.01740(10)
                    0.6152(2) 0.5646(3) 0.03760(10)
                                                  Uani d . 1 . .
    H H2 0.4541 0.5052 0.9362 0.060 Uiso calc R 1 . .
    H H3 0.4436 0.3732 0.9103 0.075 Uiso calc R 1 . .
    H H5 0.2927 0.3856 1.0824 0.084 Uiso calc R 1 . .
    H H6 0.3028 0.5173 1.1126 0.065 Uiso calc R 1 . .
    H H7a 0.3239 0.2668 0.9501 0.210 Uiso calc R 1 . .
    H H7b 0.3680 0.2544 1.0724 0.210 Uiso calc R 1 . .
    H H7c 0.3869 0.2597 0.9107 0.210 Uiso calc R 1 . .
    H H8 0.3021 0.6534 0.8316 0.047 Uiso calc R 1 . .
    H H9 0.2221 0.5958 0.7531 0.046 Uiso calc R 1 . .
    H H11 0.2706 0.6355 0.3472 0.045 Uiso calc R 1 . .
    H H12 0.3495 0.6919 0.4354 0.045 Uiso calc R 1 . .
    H H13a 0.1639 0.6120 0.4249 0.042 Uiso calc R 1 . .
    H H13b 0.1927 0.5310 0.4207 0.042 Uiso calc R 1 . .
    H H14a 0.1339 0.5872 0.6609 0.043 Uiso calc R 1 . .
    H H14b 0.1621 0.5057 0.6546 0.043 Uiso calc R 1 . .
    H H15a 0.0991 0.4735 0.4605 0.046 Uiso calc R 1 . .
    H H15b 0.0709 0.4819 0.6123 0.046 Uiso calc R 1 . .
    H H17 0.0689 0.5569 0.2636 0.047 Uiso calc R 1 . .
    H H18 0.0077 0.6462 0.1783 0.046 Uiso calc R 1 . .
    H H19 -0.0403 0.6983 0.5679 0.042 Uiso calc R 1 . .
    H H20 0.0190 0.6088 0.6643 0.045 Uiso calc R 1 . .
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
    Cd1 O1 . 2.321(2) yes
    Cd1 O1 4_566 2.321(2) yes
    Cd1 N1 . 2.347(2) yes
    Cd1 N1 4_566 2.347(2) yes
    Cd1 N2 6_656 2.337(2) yes
    Cd1 N2 7_676 2.337(2) yes
    S1 O3 . 1.380(3) ?
    S1 O1 . 1.436(2) ?
    S1 O2 . 1.485(3) ?
    S1 C1 . 1.773(3) ?
    N1 C8 . 1.341(3) ?
    N1 C12 . 1.343(3) ?
    N2 C19 . 1.341(3) ?
    N2 C18 . 1.338(3) ?
    C1 C6 . 1.380(4) ?
    C1 C2 . 1.387(4) ?
    C2 C3 . 1.386(5) no
    C3 C4 . 1.378(6) no
    C4 C5 . 1.372(6) no
    C4 C7 . 1.514(6) no
    C5 C6 . 1.387(5) no
    C8 C9 . 1.382(4) no
    C9 C10 . 1.386(4) no
    C10 C11 . 1.387(4) no
    C10 C13 . 1.511(3) no
    C11 C12 . 1.382(4) no
    C13 C14 . 1.508(4) no
    C14 C15 . 1.531(3) no
    C15 C16 . 1.511(4) no
    C16 C20 . 1.388(4) no
    C16 C17 . 1.391(4) no
    C17 C18 . 1.372(4) no
    C19 C20 . 1.380(4) no
    C2 H2 . 0.93 no
    C3 H3 . 0.93 no
    C5 H5 . 0.93 no
    C6 H6 . 0.93 no
    C7 H7a . 0.96 no
    C7 H7b . 0.96 no
    C7 H7C . 0.96 no
    C8 H8 . 0.93 no
    C9 H9 . 0.93 no
    C11 H11 . 0.93 no
    C12 H12 . 0.93 no
    C13 H13a . 0.97 no
    C13 H13b . 0.97 no
    C14 H14a . 0.97 no
    C14 H14b . 0.97 no
    C15 H15a . 0.97 no
    C15 H15b . 0.97 no
    C17 H17 . 0.93 no
    C18 H18 . 0.93 no
    C19 H19 . 0.93 no
    C20 H20 . 0.93 no
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
    O1 Cd1 O1 . 4_566 179.70(10)
                               yes
    O1 Cd1 N1 . . 87.90(10)
                          yes
    O1 Cd1 N1 . 4_566 92.30(10)
                              yes
    O1 Cd1 N2 . 6_656 89.00(10)
                              yes
    O1 Cd1 N2 . 7_676 90.90(10)
                              yes
    O1 Cd1 N1 4_566 . 92.30(10)
                              yes
    O1 Cd1 N1 4_566 4_566 87.90(10)
                                  yes
    O1 Cd1 N2 4_566 6_656 90.90(10)
                                  yes
    O1 Cd1 N2 4_566 7_676 89.00(10)
                                  yes
    N1 Cd1 N1 . 4_566 84.70(10)
                              yes
    N1 Cd1 N2 . 6_656 94.60(10)
                              yes
    N1 Cd1 N2 . 7_676 178.50(10)
                               yes
    N1 Cd1 N2 4_566 6_656 178.50(10)
                                   yes
    N1 Cd1 N2 4_566 7_676 94.60(10)
                                  yes
    N2 Cd1 N2 6_656 7_676 86.30(10)
                                  yes
    O3 S1 O1 . . 114.9(3) no
    O3 S1 O2 . . 115.2(3) no
    O1 S1 O2 . . 108.8(2) no
    O3 S1 C1 . . 106.2(2) no
    O1 S1 C1 . . 105.80(10)
                          no
    O2 S1 C1 . . 105.0(2) no
    S1 O1 Cd1 . . 157.1(2) no
    C8 N1 C12 . . 116.9(2) no
    C8 N1 Cd1 . . 116.0(2) no
    C12 N1 Cd1 . . 126.5(2) no
    C19 N2 C18 . . 116.9(2) no
    C19 N2 Cd1 . 6_556 125.5(2) no
    C18 N2 Cd1 . 6_556 116.8(2) no
    C6 C1 C2 . . 118.9(3) no
    C6 C1 S1 . . 119.7(2) no
    C2 C1 S1 . . 121.3(2) no
    C1 C2 C3 . . 120.0(3) no
    C4 C3 C2 . . 121.2(4) no
    C5 C4 C3 . . 118.4(4) no
    C5 C4 C7 . . 120.7(5) no
    C3 C4 C7 . . 120.9(5) no
    C4 C5 C6 . . 121.3(4) no
    C1 C6 C5 . . 120.2(3) no
    N1 C8 C9 . . 123.2(2) no
    C8 C9 C10 . . 120.1(2) no
    C9 C10 C11 . . 116.5(2) no
    C9 C10 C13 . . 122.1(2) no
    C11 C10 C13 . . 121.4(2) no
    C12 C11 C10 . . 120.4(2) no
    N1 C12 C11 . . 122.8(2) no
    C14 C13 C10 . . 115.5(2) no
    C13 C14 C15 . . 114.0(2) no
    C16 C15 C14 . . 112.7(2) no
    C20 C16 C17 . . 116.5(2) no
    C20 C16 C15 . . 121.7(2) no
    C17 C16 C15 . . 121.8(2) no
    C18 C17 C16 . . 119.9(2) no
    N2 C18 C17 . . 123.7(2) no
    N2 C19 C20 . . 122.7(2) no
    C19 C20 C16 . . 120.4(2) no
    C1 C2 H2 . . 120.0 no
    C3 C2 H2 . . 120.0 no
    C4 C3 H3 . . 119.4 no
    C2 C3 H3 . . 119.4 no
    C4 C5 H5 . . 119.4 no
    C6 C5 H5 . . 119.4 no
    C1 C6 H6 . . 119.9 no
    C5 C6 H6 . . 119.9 no
    C4 C7 H7a . . 109.5 no
    C4 C7 H7b . . 109.5 no
    H7a C7 H7b . . 109.5 no
    C4 C7 H7C . . 109.5 no
    H7a C7 H7C . . 109.5 no
    H7b C7 H7C . . 109.5 no
    N1 C8 H8 . . 118.4 no
    C9 C8 H8 . . 118.4 no
    C8 C9 H9 . . 119.9 no
    C10 C9 H9 . . 119.9 no
    C12 C11 H11 . . 119.8 no
    C10 C11 H11 . . 119.8 no
    N1 C12 H12 . . 118.6 no
    C11 C12 H12 . . 118.6 no
    C14 C13 H13a . . 108.4 no
    C10 C13 H13a . . 108.4 no
    C14 C13 H13b . . 108.4 no
    C10 C13 H13b . . 108.4 no
    H13a C13 H13b . . 107.5 no
    C13 C14 H14a . . 108.7 no
    C15 C14 H14a . . 108.7 no
    C13 C14 H14b . . 108.7 no
    C15 C14 H14b . . 108.7 no
    H14a C14 H14b . . 107.6 no
    C16 C15 H15a . . 109.1 no
    C14 C15 H15a . . 109.1 no
    C16 C15 H15b . . 109.1 no
    C14 C15 H15b . . 109.1 no
    H15a C15 H15b . . 107.8 no
    C18 C17 H17 . . 120.1 no
    C16 C17 H17 . . 120.1 no
    N2 C18 H18 . . 118.2 no
    C17 C18 H18 . . 118.2 no
    N2 C19 H19 . . 118.6 no
    C20 C19 H19 . . 118.6 no
    C19 C20 H20 . . 119.8 no
    C16 C20 H20 . . 119.8 no
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
    O3 S1 O1 Cd1 . . . . -110.5(4) no
    O2 S1 O1 Cd1 . . . . 20.3(5) no
    C1 S1 O1 Cd1 . . . . 132.6(4) no
    N2 Cd1 O1 S1 7_676 . . . 93.3(4) no
    N2 Cd1 O1 S1 6_656 . . . 179.5(4) no
    N1 Cd1 O1 S1 . . . . -85.9(4) no
    N1 Cd1 O1 S1 4_566 . . . -1.3(4) no
    O1 Cd1 N1 C8 . . . . 39.3(2) no
    O1 Cd1 N1 C8 4_566 . . . -140.9(2) no
    N2 Cd1 N1 C8 6_656 . . . 128.1(2) no
    N1 Cd1 N1 C8 4_566 . . . -53.2(2) no
    O1 Cd1 N1 C12 . . . . -149.4(2) no
    O1 Cd1 N1 C12 4_566 . . . 30.4(2) no
    N2 Cd1 N1 C12 6_656 . . . -60.7(2) no
    N1 Cd1 N1 C12 4_566 . . . 118.0(3) no
    O3 S1 C1 C6 . . . . 107.8(4) no
    O1 S1 C1 C6 . . . . -129.7(2) no
    O2 S1 C1 C6 . . . . -14.7(3) no
    O3 S1 C1 C2 . . . . -68.1(4) no
    O1 S1 C1 C2 . . . . 54.5(3) no
    O2 S1 C1 C2 . . . . 169.5(3) no
    C6 C1 C2 C3 . . . . -2.1(4) no
    S1 C1 C2 C3 . . . . 173.8(2) no
    C1 C2 C3 C4 . . . . 0.8(5) no
    C2 C3 C4 C5 . . . . 1.1(5) no
    C2 C3 C4 C7 . . . . -178.7(4) no
    C3 C4 C5 C6 . . . . -1.6(6) no
    C7 C4 C5 C6 . . . . 178.2(4) no
    C2 C1 C6 C5 . . . . 1.6(5) no
    S1 C1 C6 C5 . . . . -174.3(3) no
    C4 C5 C6 C1 . . . . 0.3(6) no
    C12 N1 C8 C9 . . . . -0.4(4) no
    Cd1 N1 C8 C9 . . . . 171.7(2) no
    N1 C8 C9 C10 . . . . -0.5(5) no
    C8 C9 C10 C11 . . . . 1.2(4) no
    C8 C9 C10 C13 . . . . -178.6(3) no
    C9 C10 C11 C12 . . . . -1.1(4) no
    C13 C10 C11 C12 . . . . 178.7(3) no
    C8 N1 C12 C11 . . . . 0.6(4) no
    Cd1 N1 C12 C11 . . . . -170.6(2) no
    C10 C11 C12 N1 . . . . 0.2(4) no
    C9 C10 C13 C14 . . . . -0.1(4) no
    C11 C10 C13 C14 . . . . -179.9(3) no
    C10 C13 C14 C15 . . . . 179.0(2) no
    C13 C14 C15 C16 . . . . -72.3(3) no
    C14 C15 C16 C20 . . . . -79.4(3) no
    C14 C15 C16 C17 . . . . 101.4(3) no
    C20 C16 C17 C18 . . . . -1.3(4) no
    C15 C16 C17 C18 . . . . 177.9(3) no
    C19 N2 C18 C17 . . . . 1.5(4) no
    Cd1 N2 C18 C17 6_556 . . . -168.4(2) no
    C16 C17 C18 N2 . . . . 0.1(5) no
    C18 N2 C19 C20 . . . . -2.0(4) no
    Cd1 N2 C19 C20 6_556 . . . 167.0(2) no
    N2 C19 C20 C16 . . . . 0.9(4) no
    C17 C16 C20 C19 . . . . 0.8(4) no
    C15 C16 C20 C19 . . . . -178.4(2) no
