#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/99/2229999.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_2229999
loop_
_publ_author_name
'Wahab, Nor Asiken Abdul'
'Baba, Ibrahim'
'Mohamed Tahir, Mohamed Ibrahim'
'Tiekink, Edward R. T.'
_publ_section_title
;
 (2,2'-Bipyridine-κ²N,N')bis(N-isopropyl-N-methyldithiocarbamato-κ²S,S')cadmium
;
_journal_coeditor_code           HB5834
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m551
_journal_page_last               m552
_journal_paper_doi               10.1107/S1600536811012414
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C5 H10 N S2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C20 H28 Cd N4 S4'
_chemical_formula_sum            'C20 H28 Cd N4 S4'
_chemical_formula_weight         565.10
_chemical_name_systematic
;
(2,2'-Bipyridine-κ²N,N')bis(N-isopropyl-
N-methyldithiocarbamato-κ²S,S')cadmium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 112.860(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6061(2)
_cell_length_b                   28.6277(4)
_cell_length_c                   9.8187(2)
_cell_measurement_reflns_used    26576
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     2488.07(9)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcaliber Eos Gemini'
_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  0.048
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            53095
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0230P)²+0.9719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.050
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                5013
_reflns_number_total             5700
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5834.cif
_cod_data_source_block           I
_cod_original_cell_volume        2488.07(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229999
_cod_database_fobs_code          2229999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cd Cd 1.074719(14) 0.619541(4) 0.837624(13) 0.02469(5) Uani d . 1 . .
S S1 1.13178(5) 0.638504(17) 1.11803(5) 0.02979(10) Uani d . 1 . .
S S2 1.37352(5) 0.615697(17) 1.01159(5) 0.03243(10) Uani d . 1 . .
S S3 0.88132(5) 0.688040(16) 0.71256(5) 0.03348(11) Uani d . 1 . .
S S4 1.10292(5) 0.651618(17) 0.59657(5) 0.03368(11) Uani d . 1 . .
N N1 1.42420(16) 0.63344(5) 1.29241(16) 0.0285(3) Uani d . 1 . .
N N2 0.91865(17) 0.72387(5) 0.47972(17) 0.0313(3) Uani d . 1 . .
N N3 1.09345(17) 0.54076(5) 0.75929(16) 0.0282(3) Uani d . 1 . .
N N4 0.87517(16) 0.56931(5) 0.84481(16) 0.0292(3) Uani d . 1 . .
C C1 1.32019(19) 0.62947(6) 1.15504(19) 0.0254(3) Uani d . 1 . .
C C2 1.5853(2) 0.63217(9) 1.3206(2) 0.0448(5) Uani d . 1 . .
H H2A 1.6125 0.6009 1.2987 0.067 Uiso calc R 1 . .
H H2B 1.6444 0.6397 1.4245 0.067 Uiso calc R 1 . .
H H2C 1.6070 0.6551 1.2573 0.067 Uiso calc R 1 . .
C C3 1.3829(2) 0.64480(7) 1.41991(19) 0.0296(4) Uani d . 1 . .
H H3 1.2720 0.6392 1.3881 0.036 Uiso calc R 1 . .
C C4 1.4639(3) 0.61310(9) 1.5506(3) 0.0521(6) Uani d . 1 . .
H H4A 1.4428 0.5804 1.5198 0.078 Uiso calc R 1 . .
H H4B 1.4281 0.6196 1.6296 0.078 Uiso calc R 1 . .
H H4C 1.5729 0.6188 1.5870 0.078 Uiso calc R 1 . .
C C5 1.4115(2) 0.69603(7) 1.4595(2) 0.0414(5) Uani d . 1 . .
H H5A 1.5206 0.7020 1.5016 0.062 Uiso calc R 1 . .
H H5B 1.3688 0.7042 1.5322 0.062 Uiso calc R 1 . .
H H5C 1.3637 0.7151 1.3705 0.062 Uiso calc R 1 . .
C C6 0.96267(19) 0.69114(6) 0.58500(19) 0.0253(3) Uani d . 1 . .
C C7 0.7956(2) 0.75621(7) 0.4673(3) 0.0439(5) Uani d . 1 . .
H H7A 0.7009 0.7388 0.4401 0.066 Uiso calc R 1 . .
H H7B 0.7853 0.7796 0.3912 0.066 Uiso calc R 1 . .
H H7C 0.8185 0.7718 0.5624 0.066 Uiso calc R 1 . .
C C8 0.9824(2) 0.72780(7) 0.3644(2) 0.0374(5) Uani d . 1 . .
H H8 1.0722 0.7067 0.3931 0.045 Uiso calc R 1 . .
C C9 1.0361(3) 0.77737(8) 0.3560(2) 0.0491(6) Uani d . 1 . .
H H9A 0.9485 0.7980 0.3128 0.074 Uiso calc R 1 . .
H H9B 1.0953 0.7777 0.2942 0.074 Uiso calc R 1 . .
H H9C 1.0991 0.7883 0.4557 0.074 Uiso calc R 1 . .
C C10 0.8681(3) 0.71105(8) 0.2173(2) 0.0455(5) Uani d . 1 . .
H H10A 0.8415 0.6785 0.2264 0.068 Uiso calc R 1 . .
H H10B 0.9116 0.7133 0.1423 0.068 Uiso calc R 1 . .
H H10C 0.7772 0.7305 0.1880 0.068 Uiso calc R 1 . .
C C11 1.1989(2) 0.52925(7) 0.7083(2) 0.0359(4) Uani d . 1 . .
H H11 1.2712 0.5522 0.7104 0.043 Uiso calc R 1 . .
C C12 1.2078(2) 0.48551(7) 0.6527(2) 0.0405(5) Uani d . 1 . .
H H12 1.2837 0.4786 0.6162 0.049 Uiso calc R 1 . .
C C13 1.1038(2) 0.45225(7) 0.6515(2) 0.0405(5) Uani d . 1 . .
H H13 1.1069 0.4218 0.6140 0.049 Uiso calc R 1 . .
C C14 0.9948(2) 0.46353(6) 0.7053(2) 0.0349(4) Uani d . 1 . .
H H14 0.9226 0.4409 0.7059 0.042 Uiso calc R 1 . .
C C15 0.99217(19) 0.50838(6) 0.75862(18) 0.0269(4) Uani d . 1 . .
C C16 0.87718(19) 0.52370(6) 0.81662(18) 0.0265(4) Uani d . 1 . .
C C17 0.7754(2) 0.58528(7) 0.8983(2) 0.0355(4) Uani d . 1 . .
H H17 0.7746 0.6177 0.9183 0.043 Uiso calc R 1 . .
C C18 0.6735(2) 0.55653(8) 0.9256(2) 0.0394(5) Uani d . 1 . .
H H18 0.6034 0.5689 0.9627 0.047 Uiso calc R 1 . .
C C19 0.6762(2) 0.50964(8) 0.8977(2) 0.0436(5) Uani d . 1 . .
H H19 0.6081 0.4890 0.9161 0.052 Uiso calc R 1 . .
C C20 0.7787(2) 0.49272(7) 0.8427(2) 0.0387(4) Uani d . 1 . .
H H20 0.7819 0.4603 0.8230 0.046 Uiso calc R 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'
Cd Cd -0.8075 1.2024 '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'
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
N3 Cd N4 . . 67.15(5) ?
N3 Cd S1 . . 120.84(4) ?
N4 Cd S1 . . 86.43(4) ?
N3 Cd S4 . . 89.60(4) ?
N4 Cd S4 . . 126.11(4) ?
S1 Cd S4 . . 143.780(17) ?
N3 Cd S3 . . 132.02(4) ?
N4 Cd S3 . . 91.86(4) ?
S1 Cd S3 . . 98.905(15) ?
S4 Cd S3 . . 68.057(14) ?
N3 Cd S2 . . 88.34(4) ?
N4 Cd S2 . . 127.89(4) ?
S1 Cd S2 . . 67.192(14) ?
S4 Cd S2 . . 97.251(15) ?
S3 Cd S2 . . 134.517(16) ?
C1 S1 Cd . . 87.98(6) ?
C1 S2 Cd . . 85.84(6) ?
C6 S3 Cd . . 86.59(6) ?
C6 S4 Cd . . 86.44(6) ?
C1 N1 C2 . . 120.67(15) ?
C1 N1 C3 . . 121.93(14) ?
C2 N1 C3 . . 117.02(14) ?
C6 N2 C7 . . 120.58(15) ?
C6 N2 C8 . . 122.85(15) ?
C7 N2 C8 . . 116.46(14) ?
C11 N3 C15 . . 118.85(16) ?
C11 N3 Cd . . 120.81(12) ?
C15 N3 Cd . . 120.24(11) ?
C16 N4 C17 . . 118.99(16) ?
C16 N4 Cd . . 119.95(11) ?
C17 N4 Cd . . 120.30(12) ?
N1 C1 S2 . . 120.15(13) ?
N1 C1 S1 . . 120.87(13) ?
S2 C1 S1 . . 118.97(10) ?
N1 C2 H2A . . 109.5 ?
N1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
N1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N1 C3 C5 . . 110.28(15) ?
N1 C3 C4 . . 111.39(16) ?
C5 C3 C4 . . 112.32(17) ?
N1 C3 H3 . . 107.5 ?
C5 C3 H3 . . 107.5 ?
C4 C3 H3 . . 107.5 ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N2 C6 S3 . . 120.24(13) ?
N2 C6 S4 . . 120.93(13) ?
S3 C6 S4 . . 118.83(10) ?
N2 C7 H7A . . 109.5 ?
N2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
N2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N2 C8 C10 . . 110.03(16) ?
N2 C8 C9 . . 111.10(17) ?
C10 C8 C9 . . 112.31(16) ?
N2 C8 H8 . . 107.7 ?
C10 C8 H8 . . 107.7 ?
C9 C8 H8 . . 107.7 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 H10A . . 109.5 ?
C8 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C8 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N3 C11 C12 . . 123.01(18) ?
N3 C11 H11 . . 118.5 ?
C12 C11 H11 . . 118.5 ?
C13 C12 C11 . . 118.27(19) ?
C13 C12 H12 . . 120.9 ?
C11 C12 H12 . . 120.9 ?
C12 C13 C14 . . 119.36(18) ?
C12 C13 H13 . . 120.3 ?
C14 C13 H13 . . 120.3 ?
C13 C14 C15 . . 119.15(18) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
N3 C15 C14 . . 121.37(17) ?
N3 C15 C16 . . 115.97(15) ?
C14 C15 C16 . . 122.66(16) ?
N4 C16 C20 . . 121.27(17) ?
N4 C16 C15 . . 116.02(15) ?
C20 C16 C15 . . 122.70(16) ?
N4 C17 C18 . . 122.76(19) ?
N4 C17 H17 . . 118.6 ?
C18 C17 H17 . . 118.6 ?
C19 C18 C17 . . 118.32(19) ?
C19 C18 H18 . . 120.8 ?
C17 C18 H18 . . 120.8 ?
C18 C19 C20 . . 119.48(19) ?
C18 C19 H19 . . 120.3 ?
C20 C19 H19 . . 120.3 ?
C19 C20 C16 . . 119.17(19) ?
C19 C20 H20 . . 120.4 ?
C16 C20 H20 . . 120.4 ?
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
Cd S1 . 2.6463(5) y
Cd S2 . 2.7128(5) y
Cd S3 . 2.6518(5) y
Cd S4 . 2.6490(5) y
Cd N3 . 2.4122(14) y
Cd N4 . 2.4191(15) y
S1 C1 . 1.7215(18) ?
S2 C1 . 1.7212(18) ?
S3 C6 . 1.7168(18) ?
S4 C6 . 1.7290(17) ?
N1 C1 . 1.335(2) ?
N1 C2 . 1.463(2) ?
N1 C3 . 1.488(2) ?
N2 C6 . 1.336(2) ?
N2 C7 . 1.469(2) ?
N2 C8 . 1.486(2) ?
N3 C11 . 1.334(2) ?
N3 C15 . 1.342(2) ?
N4 C16 . 1.337(2) ?
N4 C17 . 1.340(2) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 C5 . 1.515(3) ?
C3 C4 . 1.516(3) ?
C3 H3 . 1.0000 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C10 . 1.512(3) ?
C8 C9 . 1.523(3) ?
C8 H8 . 1.0000 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 C12 . 1.382(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.377(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.382(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.390(2) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.492(2) ?
C16 C20 . 1.391(3) ?
C17 C18 . 1.382(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.372(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.382(3) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
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
C18 H18 S2 1_455 0.95 2.78 3.712(2) 167
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
N3 Cd S1 C1 . . . . 72.53(7) ?
N4 Cd S1 C1 . . . . 133.16(7) ?
S4 Cd S1 C1 . . . . -70.74(6) ?
S3 Cd S1 C1 . . . . -135.51(6) ?
S2 Cd S1 C1 . . . . -0.76(6) ?
N3 Cd S2 C1 . . . . -123.88(7) ?
N4 Cd S2 C1 . . . . -64.86(7) ?
S1 Cd S2 C1 . . . . 0.76(6) ?
S4 Cd S2 C1 . . . . 146.73(6) ?
S3 Cd S2 C1 . . . . 80.51(6) ?
N3 Cd S3 C6 . . . . -69.81(7) ?
N4 Cd S3 C6 . . . . -130.23(7) ?
S1 Cd S3 C6 . . . . 143.09(6) ?
S4 Cd S3 C6 . . . . -1.72(6) ?
S2 Cd S3 C6 . . . . 76.43(6) ?
N3 Cd S4 C6 . . . . 138.13(7) ?
N4 Cd S4 C6 . . . . 77.20(7) ?
S1 Cd S4 C6 . . . . -72.77(6) ?
S3 Cd S4 C6 . . . . 1.71(6) ?
S2 Cd S4 C6 . . . . -133.59(6) ?
N4 Cd N3 C11 . . . . 175.46(15) ?
S1 Cd N3 C11 . . . . -113.83(13) ?
S4 Cd N3 C11 . . . . 45.48(14) ?
S3 Cd N3 C11 . . . . 104.86(14) ?
S2 Cd N3 C11 . . . . -51.79(14) ?
N4 Cd N3 C15 . . . . -0.80(12) ?
S1 Cd N3 C15 . . . . 69.92(13) ?
S4 Cd N3 C15 . . . . -130.78(12) ?
S3 Cd N3 C15 . . . . -71.39(13) ?
S2 Cd N3 C15 . . . . 131.96(12) ?
N3 Cd N4 C16 . . . . 5.64(12) ?
S1 Cd N4 C16 . . . . -120.06(12) ?
S4 Cd N4 C16 . . . . 77.17(13) ?
S3 Cd N4 C16 . . . . 141.13(12) ?
S2 Cd N4 C16 . . . . -62.79(14) ?
N3 Cd N4 C17 . . . . 175.54(15) ?
S1 Cd N4 C17 . . . . 49.84(13) ?
S4 Cd N4 C17 . . . . -112.93(13) ?
S3 Cd N4 C17 . . . . -48.97(14) ?
S2 Cd N4 C17 . . . . 107.11(13) ?
C2 N1 C1 S2 . . . . 7.9(2) ?
C3 N1 C1 S2 . . . . -179.35(13) ?
C2 N1 C1 S1 . . . . -171.46(15) ?
C3 N1 C1 S1 . . . . 1.3(2) ?
Cd S2 C1 N1 . . . . 179.38(14) ?
Cd S2 C1 S1 . . . . -1.23(9) ?
Cd S1 C1 N1 . . . . -179.36(14) ?
Cd S1 C1 S2 . . . . 1.26(9) ?
C1 N1 C3 C5 . . . . -100.74(19) ?
C2 N1 C3 C5 . . . . 72.2(2) ?
C1 N1 C3 C4 . . . . 133.84(18) ?
C2 N1 C3 C4 . . . . -53.2(2) ?
C7 N2 C6 S3 . . . . -2.8(2) ?
C8 N2 C6 S3 . . . . -178.74(14) ?
C7 N2 C6 S4 . . . . 177.74(15) ?
C8 N2 C6 S4 . . . . 1.8(2) ?
Cd S3 C6 N2 . . . . -176.65(14) ?
Cd S3 C6 S4 . . . . 2.79(9) ?
Cd S4 C6 N2 . . . . 176.64(14) ?
Cd S4 C6 S3 . . . . -2.79(9) ?
C6 N2 C8 C10 . . . . 106.5(2) ?
C7 N2 C8 C10 . . . . -69.5(2) ?
C6 N2 C8 C9 . . . . -128.48(19) ?
C7 N2 C8 C9 . . . . 55.5(2) ?
C15 N3 C11 C12 . . . . 0.9(3) ?
Cd N3 C11 C12 . . . . -175.40(15) ?
N3 C11 C12 C13 . . . . -0.7(3) ?
C11 C12 C13 C14 . . . . 0.0(3) ?
C12 C13 C14 C15 . . . . 0.4(3) ?
C11 N3 C15 C14 . . . . -0.4(3) ?
Cd N3 C15 C14 . . . . 175.94(13) ?
C11 N3 C15 C16 . . . . -179.77(16) ?
Cd N3 C15 C16 . . . . -3.45(19) ?
C13 C14 C15 N3 . . . . -0.3(3) ?
C13 C14 C15 C16 . . . . 179.07(17) ?
C17 N4 C16 C20 . . . . -0.5(3) ?
Cd N4 C16 C20 . . . . 169.56(13) ?
C17 N4 C16 C15 . . . . -179.46(15) ?
Cd N4 C16 C15 . . . . -9.43(19) ?
N3 C15 C16 N4 . . . . 8.4(2) ?
C14 C15 C16 N4 . . . . -171.00(16) ?
N3 C15 C16 C20 . . . . -170.60(16) ?
C14 C15 C16 C20 . . . . 10.0(3) ?
C16 N4 C17 C18 . . . . -0.1(3) ?
Cd N4 C17 C18 . . . . -170.09(14) ?
N4 C17 C18 C19 . . . . 0.6(3) ?
C17 C18 C19 C20 . . . . -0.5(3) ?
C18 C19 C20 C16 . . . . -0.1(3) ?
N4 C16 C20 C19 . . . . 0.5(3) ?
C15 C16 C20 C19 . . . . 179.47(18) ?
