#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/08/2230882.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_2230882
loop_
_publ_author_name
'Chi, Chun-Jing'
'Peng, Yan-Qiang'
'Zeng, Su-Yuan'
'Sun, De-Zhi'
_publ_section_title
;
 Poly[[(1,10-phenanthroline){μ₃-2,2',2''-[1,3,5-triazine-2,4,6-triyltris(sulfanediyl)]triacetato}cadmium]
 0.42-hydrate]
;
_journal_coeditor_code           TK2743
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m826
_journal_page_last               m827
_journal_paper_doi               10.1107/S1600536811019210
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C9 H7 N3 O6 S3) (C12 H8 N2)], 0.42H2 O'
_chemical_formula_moiety         'C21 H15 Cd N5 O6 S3, 0.42(H2 O)'
_chemical_formula_sum            'C21 H15.84 Cd N5 O6.42 S3'
_chemical_formula_weight         649.53
_chemical_name_systematic
;
Poly[[(1,10-phenanthroline){μ₃-2,2',2''-[1,3,5-triazine-2,4,6-
triyltris(sulfanediyl)]triacetato}cadmium] 0.42-hydrate]
;
_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                95.815(3)
_cell_angle_beta                 114.197(2)
_cell_angle_gamma                113.909(2)
_cell_formula_units_Z            2
_cell_length_a                   10.618(2)
_cell_length_b                   10.987(2)
_cell_length_c                   12.601(2)
_cell_measurement_reflns_used    3004
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.3
_cell_volume                     1161.1(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0302
_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)+(0.0324P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                3322
_reflns_number_total             4024
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2743.cif
_cod_data_source_block           I
_cod_database_code               2230882
_cod_database_fobs_code          2230882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.42035(3) 0.85652(2) 1.06635(2) 0.03328(10) Uani d . 1 1 . .
C C1 0.4810(4) 0.6039(3) 0.8043(3) 0.0323(8) Uani d . 1 1 . .
C C2 0.4472(4) 0.6269(3) 0.6212(3) 0.0359(8) Uani d . 1 1 . .
C C3 0.3023(4) 0.4203(3) 0.6345(3) 0.0356(8) Uani d . 1 1 . .
C C4 0.7363(4) 0.8372(3) 0.9962(3) 0.0331(8) Uani d . 1 1 . .
H H4A 0.8205 0.8656 1.0798 0.040 Uiso calc R 1 1 . .
H H4B 0.7782 0.8275 0.9424 0.040 Uiso calc R 1 1 . .
C C5 0.6972(4) 0.9555(3) 0.9826(3) 0.0346(8) Uani d . 1 1 . .
C C6 0.6109(4) 0.8984(3) 0.6309(3) 0.0426(9) Uani d . 1 1 . .
H H6A 0.6908 0.9023 0.7073 0.051 Uiso calc R 1 1 . .
H H6B 0.6661 0.9586 0.5955 0.051 Uiso calc R 1 1 . .
C C7 0.5189(4) 0.9579(4) 0.6602(3) 0.0385(8) Uani d . 1 1 . .
C C8 0.1498(4) 0.1658(4) 0.6678(3) 0.0418(9) Uani d . 1 1 . .
H H8A 0.1936 0.2377 0.7438 0.050 Uiso calc R 1 1 . .
H H8B 0.0417 0.0990 0.6446 0.050 Uiso calc R 1 1 . .
C C9 0.2466(4) 0.0902(3) 0.6898(3) 0.0362(8) Uani d . 1 1 . .
C C10 0.1914(4) 0.7138(4) 0.7677(3) 0.0456(9) Uani d . 1 1 . .
H H10 0.2475 0.8042 0.7672 0.055 Uiso calc R 1 1 . .
C C11 0.0686(5) 0.6091(5) 0.6563(3) 0.0555(11) Uani d . 1 1 . .
H H11 0.0439 0.6302 0.5833 0.067 Uiso calc R 1 1 . .
C C12 -0.0148(4) 0.4762(4) 0.6546(3) 0.0501(10) Uani d . 1 1 . .
H H12 -0.0969 0.4063 0.5806 0.060 Uiso calc R 1 1 . .
C C13 0.0238(4) 0.4452(4) 0.7654(3) 0.0374(8) Uani d . 1 1 . .
C C14 -0.0603(4) 0.3101(4) 0.7722(4) 0.0484(10) Uani d . 1 1 . .
H H14 -0.1414 0.2364 0.7003 0.058 Uiso calc R 1 1 . .
C C15 -0.0245(4) 0.2871(4) 0.8809(4) 0.0458(9) Uani d . 1 1 . .
H H15 -0.0817 0.1981 0.8832 0.055 Uiso calc R 1 1 . .
C C16 0.1006(4) 0.3981(3) 0.9934(3) 0.0350(8) Uani d . 1 1 . .
C C17 0.1391(4) 0.3790(4) 1.1094(4) 0.0418(9) Uani d . 1 1 . .
H H17 0.0825 0.2921 1.1153 0.050 Uiso calc R 1 1 . .
C C18 0.2594(4) 0.4883(4) 1.2119(3) 0.0415(9) Uani d . 1 1 . .
H H18 0.2871 0.4769 1.2890 0.050 Uiso calc R 1 1 . .
C C19 0.3412(4) 0.6180(4) 1.2008(3) 0.0385(8) Uani d . 1 1 . .
H H19 0.4236 0.6922 1.2720 0.046 Uiso calc R 1 1 . .
C C20 0.1881(3) 0.5322(3) 0.9908(3) 0.0278(7) Uani d . 1 1 . .
C C21 0.1479(4) 0.5563(3) 0.8738(3) 0.0296(7) Uani d . 1 1 . .
N N1 0.5244(3) 0.6901(3) 0.7429(2) 0.0339(7) Uani d . 1 1 . .
N N2 0.3350(4) 0.4923(3) 0.5603(3) 0.0425(7) Uani d . 1 1 . .
N N3 0.3688(3) 0.4680(3) 0.7551(2) 0.0365(7) Uani d . 1 1 . .
N N4 0.2304(3) 0.6890(3) 0.8734(2) 0.0344(6) Uani d . 1 1 . .
N N5 0.3072(3) 0.6407(3) 1.0937(2) 0.0311(6) Uani d . 1 1 . .
O O1 0.5578(3) 0.9325(2) 0.9501(2) 0.0360(5) Uani d . 1 1 . .
O O2 0.8069(3) 1.0707(3) 1.0042(3) 0.0579(7) Uani d . 1 1 . .
O O3 0.3680(3) 0.8904(3) 0.5892(2) 0.0601(8) Uani d . 1 1 . .
H H3 0.3281 0.9298 0.6119 0.072 Uiso d R 1 1 . .
O O4 0.5906(3) 1.0653(3) 0.7466(2) 0.0525(7) Uani d . 1 1 . .
O O5 0.3310(3) 0.1012(3) 0.7971(2) 0.0483(6) Uani d . 1 1 . .
O O6 0.2284(3) 0.0185(3) 0.5955(2) 0.0665(8) Uani d . 1 1 . .
S S1 0.57763(10) 0.66671(9) 0.96406(7) 0.0340(2) Uani d . 1 1 . .
S S2 0.49678(13) 0.72178(10) 0.52847(9) 0.0503(3) Uani d . 1 1 . .
S S3 0.14725(13) 0.24605(10) 0.55044(9) 0.0552(3) Uani d . 1 1 . .
O O7 0.9389(12) 0.8880(13) 0.7511(12) 0.098(5) Uani d PD 0.421(15) 1 . .
H H71 0.97(2) 0.876(19) 0.813(8) 0.17(10) Uiso d PD 0.421(15) 1 . .
H H72 0.95(3) 0.85(2) 0.711(15) 0.3(2) Uiso d PD 0.421(15) 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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O5 2_677 2_667 107.00(9) ?
O1 Cd1 N5 2_677 . 154.48(9) ?
O5 Cd1 N5 2_667 . 90.50(9) ?
O1 Cd1 N4 2_677 . 107.24(9) ?
O5 Cd1 N4 2_667 . 131.23(10) ?
N5 Cd1 N4 . . 71.86(9) ?
O1 Cd1 O1 2_677 . 71.65(9) ?
O5 Cd1 O1 2_667 . 79.40(8) ?
N5 Cd1 O1 . . 131.20(8) ?
N4 Cd1 O1 . . 79.61(9) ?
O1 Cd1 O4 2_677 2_677 82.53(8) ?
O5 Cd1 O4 2_667 2_677 84.79(9) ?
N5 Cd1 O4 . 2_677 80.69(9) ?
N4 Cd1 O4 . 2_677 133.26(9) ?
O1 Cd1 O4 . 2_677 143.94(8) ?
N1 C1 N3 . . 126.4(3) ?
N1 C1 S1 . . 119.5(2) ?
N3 C1 S1 . . 114.1(2) ?
N2 C2 N1 . . 126.4(3) ?
N2 C2 S2 . . 114.1(2) ?
N1 C2 S2 . . 119.4(2) ?
N3 C3 N2 . . 127.3(3) ?
N3 C3 S3 . . 121.0(3) ?
N2 C3 S3 . . 111.6(2) ?
C5 C4 S1 . . 117.4(2) ?
C5 C4 H4A . . 108.0 ?
S1 C4 H4A . . 108.0 ?
C5 C4 H4B . . 108.0 ?
S1 C4 H4B . . 108.0 ?
H4A C4 H4B . . 107.2 ?
O2 C5 O1 . . 123.5(3) ?
O2 C5 C4 . . 116.3(3) ?
O1 C5 C4 . . 120.2(3) ?
C7 C6 S2 . . 116.0(3) ?
C7 C6 H6A . . 108.3 ?
S2 C6 H6A . . 108.3 ?
C7 C6 H6B . . 108.3 ?
S2 C6 H6B . . 108.3 ?
H6A C6 H6B . . 107.4 ?
O4 C7 O3 . . 124.8(4) ?
O4 C7 C6 . . 119.2(3) ?
O3 C7 C6 . . 116.0(3) ?
C9 C8 S3 . . 113.0(3) ?
C9 C8 H8A . . 109.0 ?
S3 C8 H8A . . 109.0 ?
C9 C8 H8B . . 109.0 ?
S3 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
O5 C9 O6 . . 126.1(3) ?
O5 C9 C8 . . 118.0(3) ?
O6 C9 C8 . . 115.9(3) ?
N4 C10 C11 . . 122.2(3) ?
N4 C10 H10 . . 118.9 ?
C11 C10 H10 . . 118.9 ?
C12 C11 C10 . . 120.0(3) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C13 . . 119.5(3) ?
C11 C12 H12 . . 120.2 ?
C13 C12 H12 . . 120.2 ?
C12 C13 C21 . . 117.2(3) ?
C12 C13 C14 . . 123.2(3) ?
C21 C13 C14 . . 119.6(3) ?
C15 C14 C13 . . 121.1(3) ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C14 C15 C16 . . 120.8(3) ?
C14 C15 H15 . . 119.6 ?
C16 C15 H15 . . 119.6 ?
C20 C16 C17 . . 117.5(3) ?
C20 C16 C15 . . 120.0(3) ?
C17 C16 C15 . . 122.5(3) ?
C18 C17 C16 . . 119.4(3) ?
C18 C17 H17 . . 120.3 ?
C16 C17 H17 . . 120.3 ?
C17 C18 C19 . . 119.3(3) ?
C17 C18 H18 . . 120.4 ?
C19 C18 H18 . . 120.4 ?
N5 C19 C18 . . 123.1(3) ?
N5 C19 H19 . . 118.4 ?
C18 C19 H19 . . 118.4 ?
N5 C20 C16 . . 122.6(3) ?
N5 C20 C21 . . 118.6(3) ?
C16 C20 C21 . . 118.8(3) ?
N4 C21 C13 . . 122.4(3) ?
N4 C21 C20 . . 117.9(3) ?
C13 C21 C20 . . 119.7(3) ?
C1 N1 C2 . . 113.5(3) ?
C2 N2 C3 . . 113.0(3) ?
C3 N3 C1 . . 113.3(3) ?
C10 N4 C21 . . 118.7(3) ?
C10 N4 Cd1 . . 125.7(2) ?
C21 N4 Cd1 . . 115.45(19) ?
C19 N5 C20 . . 118.0(3) ?
C19 N5 Cd1 . . 125.7(2) ?
C20 N5 Cd1 . . 116.0(2) ?
C5 O1 Cd1 . 2_677 101.51(19) ?
C5 O1 Cd1 . . 124.8(2) ?
Cd1 O1 Cd1 2_677 . 108.35(9) ?
C7 O3 H3 . . 109.3 ?
C7 O4 Cd1 . 2_677 136.9(2) ?
C9 O5 Cd1 . 2_667 143.1(2) ?
C1 S1 C4 . . 101.33(16) ?
C2 S2 C6 . . 101.51(17) ?
C3 S3 C8 . . 103.00(16) ?
H71 O7 H72 . . 110(6) ?
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 . 2.447(2) y
Cd1 O1 2_677 2.274(2) y
Cd1 O4 2_677 2.490(3) y
Cd1 O5 2_667 2.295(2) y
Cd1 N4 . 2.331(3) y
Cd1 N5 . 2.320(3) y
C1 N1 . 1.340(4) ?
C1 N3 . 1.341(4) ?
C1 S1 . 1.742(3) ?
C2 N2 . 1.336(4) ?
C2 N1 . 1.341(4) ?
C2 S2 . 1.742(3) ?
C3 N3 . 1.320(4) ?
C3 N2 . 1.348(4) ?
C3 S3 . 1.761(3) ?
C4 C5 . 1.522(4) ?
C4 S1 . 1.800(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 O2 . 1.228(4) ?
C5 O1 . 1.265(4) ?
C6 C7 . 1.512(5) ?
C6 S2 . 1.790(4) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 O4 . 1.220(4) ?
C7 O3 . 1.283(4) ?
C8 C9 . 1.526(5) ?
C8 S3 . 1.793(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 O5 . 1.237(4) ?
C9 O6 . 1.253(4) ?
C10 N4 . 1.316(4) ?
C10 C11 . 1.397(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.359(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.405(5) ?
C12 H12 . 0.9300 ?
C13 C21 . 1.405(4) ?
C13 C14 . 1.422(5) ?
C14 C15 . 1.344(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.433(5) ?
C15 H15 . 0.9300 ?
C16 C20 . 1.400(4) ?
C16 C17 . 1.410(5) ?
C17 C18 . 1.354(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.393(5) ?
C18 H18 . 0.9300 ?
C19 N5 . 1.325(4) ?
C19 H19 . 0.9300 ?
C20 N5 . 1.349(4) ?
C20 C21 . 1.443(4) ?
C21 N4 . 1.365(4) ?
O1 Cd1 2_677 2.274(2) ?
O3 H3 . 0.8201 ?
O4 Cd1 2_677 2.490(3) ?
O5 Cd1 2_667 2.295(2) ?
O7 H71 . 0.75(2) ?
O7 H72 . 0.75(2) ?
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
O3 H3 O6 1_565 0.82 1.68 2.439(4) 154
O7 H71 O2 2_777 0.75(2) 2.35(12) 2.984(11) 142(18)
C15 H15 O2 1_445 0.93 2.50 3.294(6) 143
C17 H17 O2 1_445 0.93 2.57 3.353(6) 142
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
S1 C4 C5 O2 . . . . -179.5(3) ?
S1 C4 C5 O1 . . . . 0.1(4) ?
S2 C6 C7 O4 . . . . 165.6(3) ?
S2 C6 C7 O3 . . . . -15.3(4) ?
S3 C8 C9 O5 . . . . 139.6(3) ?
S3 C8 C9 O6 . . . . -42.5(4) ?
N4 C10 C11 C12 . . . . -0.2(6) ?
C10 C11 C12 C13 . . . . -0.2(6) ?
C11 C12 C13 C21 . . . . 0.7(5) ?
C11 C12 C13 C14 . . . . 178.1(4) ?
C12 C13 C14 C15 . . . . -176.4(4) ?
C21 C13 C14 C15 . . . . 0.9(6) ?
C13 C14 C15 C16 . . . . -0.5(6) ?
C14 C15 C16 C20 . . . . -0.4(5) ?
C14 C15 C16 C17 . . . . 178.4(4) ?
C20 C16 C17 C18 . . . . -1.4(5) ?
C15 C16 C17 C18 . . . . 179.7(3) ?
C16 C17 C18 C19 . . . . 0.9(5) ?
C17 C18 C19 N5 . . . . 0.0(5) ?
C17 C16 C20 N5 . . . . 1.1(5) ?
C15 C16 C20 N5 . . . . -180.0(3) ?
C17 C16 C20 C21 . . . . -177.9(3) ?
C15 C16 C20 C21 . . . . 1.0(5) ?
C12 C13 C21 N4 . . . . -0.9(5) ?
C14 C13 C21 N4 . . . . -178.4(3) ?
C12 C13 C21 C20 . . . . 177.2(3) ?
C14 C13 C21 C20 . . . . -0.3(5) ?
N5 C20 C21 N4 . . . . -1.5(4) ?
C16 C20 C21 N4 . . . . 177.5(3) ?
N5 C20 C21 C13 . . . . -179.7(3) ?
C16 C20 C21 C13 . . . . -0.6(5) ?
N3 C1 N1 C2 . . . . -2.2(5) ?
S1 C1 N1 C2 . . . . 176.4(2) ?
N2 C2 N1 C1 . . . . 1.0(5) ?
S2 C2 N1 C1 . . . . -176.7(2) ?
N1 C2 N2 C3 . . . . 0.3(5) ?
S2 C2 N2 C3 . . . . 178.2(2) ?
N3 C3 N2 C2 . . . . -0.8(5) ?
S3 C3 N2 C2 . . . . 177.1(2) ?
N2 C3 N3 C1 . . . . -0.2(5) ?
S3 C3 N3 C1 . . . . -177.8(2) ?
N1 C1 N3 C3 . . . . 1.8(5) ?
S1 C1 N3 C3 . . . . -176.8(2) ?
C11 C10 N4 C21 . . . . 0.0(6) ?
C11 C10 N4 Cd1 . . . . -175.6(3) ?
C13 C21 N4 C10 . . . . 0.5(5) ?
C20 C21 N4 C10 . . . . -177.6(3) ?
C13 C21 N4 Cd1 . . . . 176.6(2) ?
C20 C21 N4 Cd1 . . . . -1.5(4) ?
O1 Cd1 N4 C10 2_677 . . . 25.0(3) ?
O5 Cd1 N4 C10 2_667 . . . -107.7(3) ?
N5 Cd1 N4 C10 . . . . 178.2(3) ?
O1 Cd1 N4 C10 . . . . -41.9(3) ?
O4 Cd1 N4 C10 2_677 . . . 121.1(3) ?
O1 Cd1 N4 C21 2_677 . . . -150.7(2) ?
O5 Cd1 N4 C21 2_667 . . . 76.5(2) ?
N5 Cd1 N4 C21 . . . . 2.5(2) ?
O1 Cd1 N4 C21 . . . . 142.4(2) ?
O4 Cd1 N4 C21 2_677 . . . -54.7(3) ?
C18 C19 N5 C20 . . . . -0.4(5) ?
C18 C19 N5 Cd1 . . . . 174.1(2) ?
C16 C20 N5 C19 . . . . -0.2(5) ?
C21 C20 N5 C19 . . . . 178.8(3) ?
C16 C20 N5 Cd1 . . . . -175.2(2) ?
C21 C20 N5 Cd1 . . . . 3.8(4) ?
O1 Cd1 N5 C19 2_677 . . . -85.7(3) ?
O5 Cd1 N5 C19 2_667 . . . 48.4(3) ?
N4 Cd1 N5 C19 . . . . -177.9(3) ?
O1 Cd1 N5 C19 . . . . 124.7(3) ?
O4 Cd1 N5 C19 2_677 . . . -36.2(3) ?
O1 Cd1 N5 C20 2_677 . . . 88.9(3) ?
O5 Cd1 N5 C20 2_667 . . . -137.0(2) ?
N4 Cd1 N5 C20 . . . . -3.3(2) ?
O1 Cd1 N5 C20 . . . . -60.7(2) ?
O4 Cd1 N5 C20 2_677 . . . 138.4(2) ?
O2 C5 O1 Cd1 . . . 2_677 4.0(4) ?
C4 C5 O1 Cd1 . . . 2_677 -175.6(2) ?
O2 C5 O1 Cd1 . . . . -118.2(3) ?
C4 C5 O1 Cd1 . . . . 62.2(4) ?
O1 Cd1 O1 C5 2_677 . . . 119.1(3) ?
O5 Cd1 O1 C5 2_667 . . . 7.1(2) ?
N5 Cd1 O1 C5 . . . . -74.2(3) ?
N4 Cd1 O1 C5 . . . . -128.6(3) ?
O4 Cd1 O1 C5 2_677 . . . 72.6(3) ?
O5 Cd1 O1 Cd1 2_667 . . 2_677 -112.05(11) ?
N5 Cd1 O1 Cd1 . . . 2_677 166.69(9) ?
N4 Cd1 O1 Cd1 . . . 2_677 112.23(11) ?
O4 Cd1 O1 Cd1 2_677 . . 2_677 -46.50(17) ?
O3 C7 O4 Cd1 . . . 2_677 54.0(5) ?
C6 C7 O4 Cd1 . . . 2_677 -127.0(3) ?
O6 C9 O5 Cd1 . . . 2_667 48.3(6) ?
C8 C9 O5 Cd1 . . . 2_667 -134.1(3) ?
N1 C1 S1 C4 . . . . -7.9(3) ?
N3 C1 S1 C4 . . . . 170.9(2) ?
C5 C4 S1 C1 . . . . 80.6(3) ?
N2 C2 S2 C6 . . . . 167.5(3) ?
N1 C2 S2 C6 . . . . -14.5(3) ?
C7 C6 S2 C2 . . . . -71.7(3) ?
N3 C3 S3 C8 . . . . -11.5(3) ?
N2 C3 S3 C8 . . . . 170.4(3) ?
C9 C8 S3 C3 . . . . -95.0(3) ?
