#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/10/4311063.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_4311063
loop_
_publ_author_name
'Xiangru Meng'
'Yinglin Song'
'Hongwei Hou'
'Huayun Han'
'Bo Xiao'
'Yaoting Fan'
'Yu Zhu'
_publ_section_title
;
 Hydrothermal Syntheses, Crystal Structures, and Characteristics of a
 Series of Cd-btx Coordination Polymers (btx =
 1,4-Bis(triazol-1-ylmethyl)benzene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3528
_journal_page_last               3536
_journal_paper_doi               10.1021/ic0354670
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H14 Cd N6 O8 S2'
_chemical_formula_weight         546.81
_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                107.33(3)
_cell_angle_beta                 97.22(3)
_cell_angle_gamma                88.63(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5563(17)
_cell_length_b                   12.438(3)
_cell_length_c                   8.5420(17)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2
_cell_volume                     860.8(4)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  R-AXIS-IV
_diffrn_measurement_method       'Osillation  frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2282
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.7040
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.263
_refine_diff_density_min         -2.044
_refine_diff_density_rms         0.361
_refine_ls_extinction_coef       0.102(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.375
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.2891
_reflns_number_gt                2071
_reflns_number_total             2282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0354670si20040217_122358_4.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        860.8(3)
_cod_database_code               4311063
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
Cd1 Cd 0.0000 0.5000 1.0000 0.0359(6) Uani 1 2 d S . .
Cd2 Cd 0.5000 0.5000 1.5000 0.0349(6) Uani 1 2 d S . .
S2 S 0.3918(7) 0.4634(5) 1.0832(7) 0.0760(14) Uani 1 1 d . . .
S1 S -0.1065(7) 0.4533(5) 0.5856(7) 0.0772(14) Uani 1 1 d . . .
N1 N 0.0699(14) 0.6746(9) 0.9822(17) 0.047(3) Uani 1 1 d . . .
N2 N 0.0374(19) 0.8419(12) 0.9383(19) 0.062(3) Uani 1 1 d . . .
N3 N 0.1499(10) 0.8489(8) 1.0705(12) 0.047(2) Uani 1 1 d . . .
N4 N 0.6693(11) 0.7824(8) 1.3594(10) 0.046(2) Uani 1 1 d . . .
N5 N 0.537(2) 0.8341(13) 1.417(2) 0.070(4) Uani 1 1 d . . .
N6 N 0.5660(16) 0.6679(10) 1.4642(18) 0.053(3) Uani 1 1 d . . .
C1 C -0.0077(17) 0.7377(12) 0.8950(17) 0.054(3) Uani 1 1 d . . .
H1A H -0.0882 0.7084 0.8098 0.065 Uiso 1 1 calc R . .
C2 C 0.1645(13) 0.7483(9) 1.0940(14) 0.044(3) Uani 1 1 d . . .
H2B H 0.2322 0.7321 1.1779 0.053 Uiso 1 1 calc R . .
C3 C 0.2404(13) 0.9543(9) 1.1591(14) 0.050(3) Uani 1 1 d . . .
H3A H 0.2852 0.9503 1.2672 0.060 Uiso 1 1 calc R . .
H3B H 0.1688 1.0172 1.1754 0.060 Uiso 1 1 calc R . .
C4 C 0.3709(12) 0.9764(9) 1.0696(12) 0.040(2) Uani 1 1 d . . .
C5 C 0.4184(13) 1.0863(9) 1.0967(14) 0.050(3) Uani 1 1 d . . .
C6 C 0.4551(16) 0.8908(11) 0.973(2) 0.051(3) Uani 1 1 d . . .
C7 C 0.8869(16) 1.0312(10) 1.3936(16) 0.064(4) Uani 1 1 d . . .
C8 C 1.0054(16) 0.8888(12) 1.502(2) 0.055(4) Uani 1 1 d . . .
C9 C 0.8921(14) 0.9196(9) 1.3949(13) 0.043(3) Uani 1 1 d . . .
C10 C 0.7786(15) 0.8340(10) 1.2785(14) 0.059(3) Uani 1 1 d . . .
H10A H 0.7164 0.8695 1.2051 0.071 Uiso 1 1 calc R . .
H10B H 0.8381 0.7744 1.2112 0.071 Uiso 1 1 calc R . .
C11 C 0.6833(15) 0.6858(10) 1.3916(17) 0.057(3) Uani 1 1 d . . .
H11A H 0.7662 0.6365 1.3659 0.069 Uiso 1 1 calc R . .
C12 C 0.4758(17) 0.7611(11) 1.4730(17) 0.055(3) Uani 1 1 d . . .
H12A H 0.3795 0.7711 1.5150 0.065 Uiso 1 1 calc R . .
O1 O -0.124(3) 0.3606(17) 0.452(2) 0.165(10) Uani 1 1 d . . .
O2 O -0.238(2) 0.5063(18) 0.651(2) 0.115(5) Uani 1 1 d . . .
O3 O 0.004(3) 0.526(2) 0.554(2) 0.086(8) Uani 0.50 1 d P . .
O4 O -0.0456(11) 0.4169(7) 0.7180(10) 0.059(2) Uani 1 1 d . . .
O5 O 0.2511(9) 0.4276(9) 0.9966(16) 0.079(3) Uani 1 1 d . . .
O8 O 0.327(3) 0.4889(19) 1.222(3) 0.188(13) Uani 1 1 d . . .
O9 O 0.650(3) 0.4006(10) 1.298(3) 0.214(12) Uani 1 1 d . . .
O6 O 0.442(2) 0.5736(15) 1.070(2) 0.051(5) Uiso 0.50 1 d P . .
O7 O 0.484(3) 0.3777(17) 1.028(3) 0.189(12) 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O4 180.000(2) . 2_567 ?
O4 Cd1 O5 88.8(4) . . ?
O4 Cd1 O5 91.2(4) 2_567 . ?
O4 Cd1 O5 91.2(4) . 2_567 ?
O4 Cd1 O5 88.8(4) 2_567 2_567 ?
O5 Cd1 O5 180.000(2) . 2_567 ?
O4 Cd1 N1 85.0(4) . 2_567 ?
O4 Cd1 N1 95.0(4) 2_567 2_567 ?
O5 Cd1 N1 84.2(4) . 2_567 ?
O5 Cd1 N1 95.8(4) 2_567 2_567 ?
O4 Cd1 N1 95.0(4) . . ?
O4 Cd1 N1 85.0(4) 2_567 . ?
O5 Cd1 N1 95.8(4) . . ?
O5 Cd1 N1 84.2(4) 2_567 . ?
N1 Cd1 N1 180.000(2) 2_567 . ?
N6 Cd2 N6 180.000(3) 2_668 . ?
N6 Cd2 O9 88.3(4) 2_668 . ?
N6 Cd2 O9 91.7(4) . . ?
N6 Cd2 O9 91.7(4) 2_668 2_668 ?
N6 Cd2 O9 88.3(4) . 2_668 ?
O9 Cd2 O9 180.0(8) . 2_668 ?
N6 Cd2 O2 86.4(6) 2_668 2_567 ?
N6 Cd2 O2 93.6(6) . 2_567 ?
O9 Cd2 O2 103.2(8) . 2_567 ?
O9 Cd2 O2 76.8(8) 2_668 2_567 ?
N6 Cd2 O2 93.6(6) 2_668 1_656 ?
N6 Cd2 O2 86.4(6) . 1_656 ?
O9 Cd2 O2 76.8(8) . 1_656 ?
O9 Cd2 O2 103.2(8) 2_668 1_656 ?
O2 Cd2 O2 180.000(3) 2_567 1_656 ?
N6 Cd2 O8 100.7(6) 2_668 . ?
N6 Cd2 O8 79.3(6) . . ?
O9 Cd2 O8 75.4(8) . . ?
O9 Cd2 O8 104.6(8) 2_668 . ?
O2 Cd2 O8 31.8(6) 2_567 . ?
O2 Cd2 O8 148.2(6) 1_656 . ?
N6 Cd2 O8 79.3(6) 2_668 2_668 ?
N6 Cd2 O8 100.7(6) . 2_668 ?
O9 Cd2 O8 104.6(8) . 2_668 ?
O9 Cd2 O8 75.4(8) 2_668 2_668 ?
O2 Cd2 O8 148.2(6) 2_567 2_668 ?
O2 Cd2 O8 31.8(6) 1_656 2_668 ?
O8 Cd2 O8 180.000(5) . 2_668 ?
O8 S2 O7 126.9(15) . . ?
O8 S2 O5 89.9(13) . . ?
O7 S2 O5 103.0(14) . . ?
O8 S2 O6 104.7(13) . . ?
O7 S2 O6 116.1(13) . . ?
O5 S2 O6 113.0(9) . . ?
O8 S2 O6 159.8(14) . 2_667 ?
O7 S2 O6 43.5(11) . 2_667 ?
O5 S2 O6 109.1(8) . 2_667 ?
O6 S2 O6 74.8(9) . 2_667 ?
O1 S1 O4 106.6(10) . . ?
O1 S1 O2 120.1(14) . . ?
O4 S1 O2 97.7(9) . . ?
O1 S1 O3 106.7(15) . . ?
O4 S1 O3 110.2(10) . . ?
O2 S1 O3 114.8(17) . . ?
O1 S1 O3 72.0(13) . 2_566 ?
O4 S1 O3 125.2(11) . 2_566 ?
O2 S1 O3 131.6(15) . 2_566 ?
O3 S1 O3 35.1(15) . 2_566 ?
C2 N1 C1 102.9(11) . . ?
C2 N1 Cd1 125.1(9) . . ?
C1 N1 Cd1 128.8(10) . . ?
C1 N2 N3 102.6(12) . . ?
C2 N3 N2 108.7(10) . . ?
C2 N3 C3 129.0(10) . . ?
N2 N3 C3 122.2(10) . . ?
C11 N4 N5 109.0(10) . . ?
C11 N4 C10 127.8(10) . . ?
N5 N4 C10 123.1(10) . . ?
C12 N5 N4 103.4(12) . . ?
C11 N6 C12 103.0(11) . . ?
C11 N6 Cd2 126.3(9) . . ?
C12 N6 Cd2 128.8(9) . . ?
N2 C1 N1 115.2(14) . . ?
N1 C2 N3 110.5(10) . . ?
N3 C3 C4 113.6(9) . . ?
C5 C4 C6 118.3(11) . . ?
C5 C4 C3 118.5(10) . . ?
C6 C4 C3 122.9(10) . . ?
C6 C5 C4 120.2(11) 2_677 . ?
C5 C6 C4 121.5(12) 2_677 . ?
C9 C7 C8 121.0(12) . 2_778 ?
C9 C8 C7 120.0(12) . 2_778 ?
C8 C9 C7 118.9(11) . . ?
C8 C9 C10 120.6(11) . . ?
C7 C9 C10 120.4(11) . . ?
N4 C10 C9 115.0(9) . . ?
N6 C11 N4 111.1(11) . . ?
N5 C12 N6 113.4(13) . . ?
S1 O2 O8 140(2) . 2_567 ?
S1 O2 Cd2 125.5(11) . 1_454 ?
O8 O2 Cd2 81.0(15) 2_567 1_454 ?
O3 O3 S1 86(3) 2_566 . ?
O3 O3 S1 59(2) 2_566 2_566 ?
S1 O3 S1 144.9(15) . 2_566 ?
S1 O4 Cd1 134.5(6) . . ?
S2 O5 Cd1 134.4(8) . . ?
S2 O8 O2 167(3) . 2_567 ?
S2 O8 Cd2 119.9(14) . . ?
O2 O8 Cd2 67.2(14) 2_567 . ?
O7 O6 S2 142.8(15) 2_667 . ?
O7 O6 S2 40.8(10) 2_667 2_667 ?
S2 O6 S2 105.2(9) . 2_667 ?
S2 O7 O6 95.7(16) . 2_667 ?
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
Cd1 O4 2.307(8) . ?
Cd1 O4 2.307(8) 2_567 ?
Cd1 O5 2.310(9) . ?
Cd1 O5 2.310(9) 2_567 ?
Cd1 N1 2.319(10) 2_567 ?
Cd1 N1 2.319(10) . ?
Cd2 N6 2.292(11) 2_668 ?
Cd2 N6 2.292(11) . ?
Cd2 O9 2.313(12) . ?
Cd2 O9 2.313(12) 2_668 ?
Cd2 O2 2.435(18) 2_567 ?
Cd2 O2 2.435(18) 1_656 ?
Cd2 O8 2.61(3) . ?
Cd2 O8 2.61(3) 2_668 ?
S2 O8 1.32(2) . ?
S2 O7 1.32(2) . ?
S2 O5 1.342(10) . ?
S2 O6 1.49(2) . ?
S2 O6 2.004(19) 2_667 ?
S1 O1 1.357(19) . ?
S1 O4 1.379(10) . ?
S1 O2 1.383(18) . ?
S1 O3 1.42(2) . ?
S1 O3 1.65(2) 2_566 ?
N1 C2 1.314(17) . ?
N1 C1 1.346(19) . ?
N2 C1 1.29(2) . ?
N2 N3 1.371(18) . ?
N3 C2 1.326(13) . ?
N3 C3 1.484(14) . ?
N4 C11 1.310(14) . ?
N4 N5 1.360(18) . ?
N4 C10 1.489(13) . ?
N5 C12 1.29(2) . ?
N6 C11 1.301(16) . ?
N6 C12 1.366(18) . ?
C3 C4 1.503(14) . ?
C4 C5 1.379(14) . ?
C4 C6 1.389(17) . ?
C5 C6 1.371(18) 2_677 ?
C6 C5 1.371(18) 2_677 ?
C7 C9 1.391(16) . ?
C7 C8 1.394(19) 2_778 ?
C8 C9 1.375(18) . ?
C8 C7 1.394(19) 2_778 ?
C9 C10 1.497(15) . ?
O2 O8 1.39(3) 2_567 ?
O2 Cd2 2.435(18) 1_454 ?
O3 O3 0.95(4) 2_566 ?
O3 S1 1.65(2) 2_566 ?
O8 O2 1.39(3) 2_567 ?
O6 O7 1.39(3) 2_667 ?
O6 S2 2.004(19) 2_667 ?
O7 O6 1.39(3) 2_667 ?
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
O4 Cd1 N1 C2 -152.8(10) . . . . ?
O4 Cd1 N1 C2 27.2(10) 2_567 . . . ?
O5 Cd1 N1 C2 -63.5(11) . . . . ?
O5 Cd1 N1 C2 116.5(11) 2_567 . . . ?
N1 Cd1 N1 C2 -27(100) 2_567 . . . ?
O4 Cd1 N1 C1 51.1(12) . . . . ?
O4 Cd1 N1 C1 -128.9(12) 2_567 . . . ?
O5 Cd1 N1 C1 140.3(12) . . . . ?
O5 Cd1 N1 C1 -39.7(12) 2_567 . . . ?
N1 Cd1 N1 C1 177(100) 2_567 . . . ?
C1 N2 N3 C2 0.9(15) . . . . ?
C1 N2 N3 C3 177.9(11) . . . . ?
C11 N4 N5 C12 -3.5(18) . . . . ?
C10 N4 N5 C12 178.5(11) . . . . ?
N6 Cd2 N6 C11 30(100) 2_668 . . . ?
O9 Cd2 N6 C11 -17.5(16) . . . . ?
O9 Cd2 N6 C11 162.5(16) 2_668 . . . ?
O2 Cd2 N6 C11 -120.8(14) 2_567 . . . ?
O2 Cd2 N6 C11 59.2(14) 1_656 . . . ?
O8 Cd2 N6 C11 -92.3(14) . . . . ?
O8 Cd2 N6 C11 87.7(14) 2_668 . . . ?
N6 Cd2 N6 C12 -168(100) 2_668 . . . ?
O9 Cd2 N6 C12 144.2(15) . . . . ?
O9 Cd2 N6 C12 -35.8(15) 2_668 . . . ?
O2 Cd2 N6 C12 40.8(14) 2_567 . . . ?
O2 Cd2 N6 C12 -139.2(14) 1_656 . . . ?
O8 Cd2 N6 C12 69.4(14) . . . . ?
O8 Cd2 N6 C12 -110.6(14) 2_668 . . . ?
N3 N2 C1 N1 -2.9(17) . . . . ?
C2 N1 C1 N2 3.6(16) . . . . ?
Cd1 N1 C1 N2 163.8(11) . . . . ?
C1 N1 C2 N3 -2.8(13) . . . . ?
Cd1 N1 C2 N3 -164.0(8) . . . . ?
N2 N3 C2 N1 1.3(14) . . . . ?
C3 N3 C2 N1 -175.4(10) . . . . ?
C2 N3 C3 C4 98.3(13) . . . . ?
N2 N3 C3 C4 -78.0(14) . . . . ?
N3 C3 C4 C5 153.1(10) . . . . ?
N3 C3 C4 C6 -32.8(15) . . . . ?
C6 C4 C5 C6 1(2) . . . 2_677 ?
C3 C4 C5 C6 174.9(11) . . . 2_677 ?
C5 C4 C6 C5 -1(2) . . . 2_677 ?
C3 C4 C6 C5 -174.7(11) . . . 2_677 ?
C7 C8 C9 C7 0(2) 2_778 . . . ?
C7 C8 C9 C10 178.3(11) 2_778 . . . ?
C8 C7 C9 C8 0(2) 2_778 . . . ?
C8 C7 C9 C10 -178.3(12) 2_778 . . . ?
C11 N4 C10 C9 -97.7(15) . . . . ?
N5 N4 C10 C9 79.9(16) . . . . ?
C8 C9 C10 N4 64.8(15) . . . . ?
C7 C9 C10 N4 -116.8(12) . . . . ?
C12 N6 C11 N4 0.7(17) . . . . ?
Cd2 N6 C11 N4 166.2(10) . . . . ?
N5 N4 C11 N6 1.7(17) . . . . ?
C10 N4 C11 N6 179.6(11) . . . . ?
N4 N5 C12 N6 4.1(19) . . . . ?
C11 N6 C12 N5 -3.2(19) . . . . ?
Cd2 N6 C12 N5 -168.1(13) . . . . ?
O1 S1 O2 O8 98(3) . . . 2_567 ?
O4 S1 O2 O8 -16(4) . . . 2_567 ?
O3 S1 O2 O8 -132(3) . . . 2_567 ?
O3 S1 O2 O8 -170(3) 2_566 . . 2_567 ?
O1 S1 O2 Cd2 -25(2) . . . 1_454 ?
O4 S1 O2 Cd2 -139.3(12) . . . 1_454 ?
O3 S1 O2 Cd2 104.2(14) . . . 1_454 ?
O3 S1 O2 Cd2 67(2) 2_566 . . 1_454 ?
O1 S1 O3 O3 8(4) . . . 2_566 ?
O4 S1 O3 O3 123(3) . . . 2_566 ?
O2 S1 O3 O3 -128(4) . . . 2_566 ?
O1 S1 O3 S1 8(4) . . . 2_566 ?
O4 S1 O3 S1 123(3) . . . 2_566 ?
O2 S1 O3 S1 -128(4) . . . 2_566 ?
O3 S1 O3 S1 0.000(4) 2_566 . . 2_566 ?
O1 S1 O4 Cd1 -171.6(14) . . . . ?
O2 S1 O4 Cd1 -47.0(12) . . . . ?
O3 S1 O4 Cd1 73.0(16) . . . . ?
O3 S1 O4 Cd1 109.1(13) 2_566 . . . ?
O4 Cd1 O4 S1 71(100) 2_567 . . . ?
O5 Cd1 O4 S1 -131.5(9) . . . . ?
O5 Cd1 O4 S1 48.5(9) 2_567 . . . ?
N1 Cd1 O4 S1 144.3(9) 2_567 . . . ?
N1 Cd1 O4 S1 -35.7(9) . . . . ?
O8 S2 O5 Cd1 47.1(14) . . . . ?
O7 S2 O5 Cd1 175.1(13) . . . . ?
O6 S2 O5 Cd1 -58.9(13) . . . . ?
O6 S2 O5 Cd1 -140.0(10) 2_667 . . . ?
O4 Cd1 O5 S2 146.5(10) . . . . ?
O4 Cd1 O5 S2 -33.5(10) 2_567 . . . ?
O5 Cd1 O5 S2 58(100) 2_567 . . . ?
N1 Cd1 O5 S2 -128.4(11) 2_567 . . . ?
N1 Cd1 O5 S2 51.6(11) . . . . ?
O7 S2 O8 O2 -70(11) . . . 2_567 ?
O5 S2 O8 O2 37(11) . . . 2_567 ?
O6 S2 O8 O2 151(11) . . . 2_567 ?
O6 S2 O8 O2 -124(10) 2_667 . . 2_567 ?
O7 S2 O8 Cd2 50(2) . . . . ?
O5 S2 O8 Cd2 156.6(12) . . . . ?
O6 S2 O8 Cd2 -89.6(15) . . . . ?
O6 S2 O8 Cd2 -4(4) 2_667 . . . ?
N6 Cd2 O8 S2 -102.8(15) 2_668 . . . ?
N6 Cd2 O8 S2 77.2(15) . . . . ?
O9 Cd2 O8 S2 -17.3(14) . . . . ?
O9 Cd2 O8 S2 162.7(14) 2_668 . . . ?
O2 Cd2 O8 S2 -168(3) 2_567 . . . ?
O2 Cd2 O8 S2 12(3) 1_656 . . . ?
O8 Cd2 O8 S2 162(100) 2_668 . . . ?
N6 Cd2 O8 O2 64.9(16) 2_668 . . 2_567 ?
N6 Cd2 O8 O2 -115.1(16) . . . 2_567 ?
O9 Cd2 O8 O2 150.3(17) . . . 2_567 ?
O9 Cd2 O8 O2 -29.7(17) 2_668 . . 2_567 ?
O2 Cd2 O8 O2 180.000(17) 1_656 . . 2_567 ?
O8 Cd2 O8 O2 -30(100) 2_668 . . 2_567 ?
O8 S2 O6 O7 179(3) . . . 2_667 ?
O7 S2 O6 O7 34(4) . . . 2_667 ?
O5 S2 O6 O7 -85(3) . . . 2_667 ?
O6 S2 O6 O7 20(3) 2_667 . . 2_667 ?
O8 S2 O6 S2 159.1(14) . . . 2_667 ?
O7 S2 O6 S2 14.1(17) . . . 2_667 ?
O5 S2 O6 S2 -104.6(10) . . . 2_667 ?
O6 S2 O6 S2 0.0 2_667 . . 2_667 ?
O8 S2 O7 O6 -156.0(17) . . . 2_667 ?
O5 S2 O7 O6 104.1(16) . . . 2_667 ?
O6 S2 O7 O6 -20(2) . . . 2_667 ?
