#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:25:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179843 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/39/7013913.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_7013913
loop_
_publ_author_name
'Li, Jian-Rong'
'Bu, Xian-He'
'Zhang, Ruo-Hua'
_publ_section_title
;
 Novel Cd(II) coordination polymers with flexible disulfoxide ligands:
 effects of ligand spacers, terminal groups and counter anions on the
 complex framework formations.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              813
_journal_page_last               819
_journal_paper_doi               10.1039/b316441a
_journal_year                    2004
_chemical_formula_sum            'C45 H48 Cd Cl2 N0 O14 S6'
_chemical_formula_weight         1188.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.790(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.030(5)
_cell_length_b                   9.517(4)
_cell_length_c                   20.476(8)
_cell_measurement_reflns_used    851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.63
_cell_volume                     2588.3(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10546
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.8517
_exptl_absorpt_correction_T_min  0.7601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0642P)²+0.1229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                3443
_reflns_number_total             4588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316441a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2588.4(17)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7013913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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 0.5000 0.5000 0.5000 0.03965(13) Uani 1 2 d S . .
S1 S 0.70112(8) 0.28597(9) 0.54254(5) 0.0550(3) Uani 1 1 d . . .
S2 S 0.36727(8) 0.23393(10) 0.53834(5) 0.0543(3) Uani 1 1 d . . .
S3 S 0.56927(9) 0.58462(11) 0.66637(5) 0.0645(3) Uani 1 1 d . . .
O1 O 0.5978(2) 0.3133(3) 0.49132(14) 0.0656(7) Uani 1 1 d . . .
O2 O 0.3740(2) 0.3404(3) 0.48537(13) 0.0599(7) Uani 1 1 d . . .
O3 O 0.5538(2) 0.4625(3) 0.61578(13) 0.0577(7) Uani 1 1 d . . .
C1 C 0.7775(3) 0.2301(3) 0.49255(19) 0.0497(9) Uani 1 1 d . . .
C2 C 0.8787(3) 0.2073(4) 0.5263(2) 0.0641(11) Uani 1 1 d . . .
H2A H 0.9061 0.2209 0.5737 0.077 Uiso 1 1 calc R . .
C3 C 0.9377(4) 0.1641(5) 0.4882(3) 0.0841(14) Uani 1 1 d . . .
H3A H 1.0060 0.1484 0.5101 0.101 Uiso 1 1 calc R . .
C4 C 0.8974(5) 0.1434(5) 0.4181(4) 0.0978(18) Uani 1 1 d . . .
H4A H 0.9380 0.1129 0.3929 0.117 Uiso 1 1 calc R . .
C5 C 0.7966(5) 0.1683(5) 0.3856(3) 0.0898(16) Uani 1 1 d . . .
H5A H 0.7694 0.1552 0.3382 0.108 Uiso 1 1 calc R . .
C6 C 0.7352(4) 0.2125(4) 0.4225(2) 0.0654(11) Uani 1 1 d . . .
H6A H 0.6672 0.2299 0.4006 0.078 Uiso 1 1 calc R . .
C7 C 0.6895(3) 0.1242(4) 0.5844(2) 0.0632(11) Uani 1 1 d . . .
H7A H 0.7565 0.0924 0.6109 0.076 Uiso 1 1 calc R . .
H7B H 0.6536 0.1433 0.6168 0.076 Uiso 1 1 calc R . .
C8 C 0.6360(3) 0.0053(4) 0.5374(2) 0.0623(11) Uani 1 1 d . . .
H8A H 0.5854 0.0454 0.4976 0.075 Uiso 1 1 calc R . .
H8B H 0.6014 -0.0519 0.5619 0.075 Uiso 1 1 calc R . .
C9 C 0.2716(3) 0.2952(4) 0.5717(2) 0.0608(11) Uani 1 1 d . . .
C10 C 0.2639(4) 0.2286(6) 0.6302(2) 0.0841(15) Uani 1 1 d . . .
H10A H 0.3073 0.1557 0.6509 0.101 Uiso 1 1 calc R . .
C11 C 0.1910(5) 0.2730(9) 0.6564(3) 0.112(2) Uani 1 1 d . . .
H11A H 0.1825 0.2274 0.6943 0.134 Uiso 1 1 calc R . .
C12 C 0.1316(5) 0.3813(8) 0.6278(4) 0.111(2) Uani 1 1 d . . .
H12A H 0.0839 0.4123 0.6472 0.133 Uiso 1 1 calc R . .
C13 C 0.1396(5) 0.4470(6) 0.5712(4) 0.124(3) Uani 1 1 d . . .
H13A H 0.0974 0.5221 0.5522 0.149 Uiso 1 1 calc R . .
C14 C 0.2108(4) 0.4028(5) 0.5411(3) 0.0951(18) Uani 1 1 d . . .
H14A H 0.2161 0.4457 0.5016 0.114 Uiso 1 1 calc R . .
C15 C 0.2957(3) 0.0894(4) 0.4879(2) 0.0570(10) Uani 1 1 d . . .
H15A H 0.2650 0.0352 0.5160 0.068 Uiso 1 1 calc R . .
H15B H 0.2423 0.1262 0.4487 0.068 Uiso 1 1 calc R . .
C16 C 0.6937(4) 0.6460(6) 0.6815(2) 0.0815(15) Uani 1 1 d . . .
C17 C 0.7133(5) 0.7894(6) 0.6920(2) 0.107(2) Uani 1 1 d . . .
H17A H 0.6630 0.8517 0.6935 0.128 Uiso 1 1 calc R . .
C18 C 0.8091(8) 0.8359(11) 0.7002(4) 0.168(5) Uani 1 1 d . . .
H18A H 0.8252 0.9300 0.7101 0.201 Uiso 1 1 calc R . .
C19 C 0.8810(8) 0.7454(17) 0.6940(6) 0.193(7) Uani 1 1 d . . .
H19A H 0.9436 0.7805 0.6956 0.232 Uiso 1 1 calc R . .
C20 C 0.8635(6) 0.6055(12) 0.6854(4) 0.153(4) Uani 1 1 d . . .
H20A H 0.9147 0.5447 0.6840 0.184 Uiso 1 1 calc R . .
C21 C 0.7682(5) 0.5539(8) 0.6788(3) 0.1001(17) Uani 1 1 d . . .
H21A H 0.7548 0.4583 0.6727 0.120 Uiso 1 1 calc R . .
C22 C 0.5898(4) 0.4975(5) 0.7491(2) 0.0728(13) Uani 1 1 d . . .
H22A H 0.6483 0.4370 0.7587 0.087 Uiso 1 1 calc R . .
H22B H 0.6035 0.5678 0.7852 0.087 Uiso 1 1 calc R . .
C23 C 0.5000 0.4109(7) 0.7500 0.0706(17) Uani 1 2 d S . .
H23A H 0.517(7) 0.341(9) 0.792(4) 0.085 Uiso 0.50 1 d P . .
Cl1 Cl 1.0000 0.15978(16) 0.7500 0.0669(4) Uani 1 2 d S . .
O4 O 0.9190(4) 0.2425(6) 0.7168(2) 0.161(2) Uani 1 1 d . . .
O5 O 1.0204(4) 0.0765(4) 0.6990(2) 0.1217(14) Uani 1 1 d . . .
Cl2 Cl 0.5000 0.0169(2) 0.2500 0.1548(15) Uani 1 2 d S . .
O6 O 0.5418(9) 0.1439(9) 0.2676(8) 0.207(7) Uani 0.67 1 d P . .
O7 O 0.4267(10) -0.0599(8) 0.2700(6) 0.166(4) Uani 0.67 1 d P . .
O8 O 0.5442(16) -0.0038(16) 0.3140(11) 0.385(16) Uani 0.67 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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
O3 Cd1 O3 180.000(1) 3_666 . ?
O3 Cd1 O2 90.88(9) 3_666 3_666 ?
O3 Cd1 O2 89.12(9) . 3_666 ?
O3 Cd1 O2 89.12(9) 3_666 . ?
O3 Cd1 O2 90.88(9) . . ?
O2 Cd1 O2 180.00(9) 3_666 . ?
O3 Cd1 O1 92.67(10) 3_666 . ?
O3 Cd1 O1 87.33(10) . . ?
O2 Cd1 O1 93.95(11) 3_666 . ?
O2 Cd1 O1 86.05(11) . . ?
O3 Cd1 O1 87.33(10) 3_666 3_666 ?
O3 Cd1 O1 92.67(10) . 3_666 ?
O2 Cd1 O1 86.05(11) 3_666 3_666 ?
O2 Cd1 O1 93.95(11) . 3_666 ?
O1 Cd1 O1 180.00(14) . 3_666 ?
O1 S1 C1 105.78(17) . . ?
O1 S1 C7 105.31(19) . . ?
C1 S1 C7 100.49(17) . . ?
O2 S2 C9 106.50(18) . . ?
O2 S2 C15 104.52(17) . . ?
C9 S2 C15 96.82(18) . . ?
O3 S3 C16 106.7(2) . . ?
O3 S3 C22 103.29(19) . . ?
C16 S3 C22 97.8(2) . . ?
S1 O1 Cd1 122.99(15) . . ?
S2 O2 Cd1 125.37(15) . . ?
S3 O3 Cd1 121.06(15) . . ?
C6 C1 C2 122.1(4) . . ?
C6 C1 S1 119.8(3) . . ?
C2 C1 S1 118.0(3) . . ?
C3 C2 C1 118.3(4) . . ?
C2 C3 C4 121.0(5) . . ?
C5 C4 C3 119.5(5) . . ?
C4 C5 C6 120.8(5) . . ?
C1 C6 C5 118.2(5) . . ?
C8 C7 S1 116.1(3) . . ?
C7 C8 C15 114.9(4) . 3_656 ?
C14 C9 C10 122.2(5) . . ?
C14 C9 S2 120.6(4) . . ?
C10 C9 S2 117.2(4) . . ?
C11 C10 C9 118.2(6) . . ?
C12 C11 C10 120.4(6) . . ?
C11 C12 C13 121.4(6) . . ?
C12 C13 C14 120.5(6) . . ?
C9 C14 C13 117.3(6) . . ?
C8 C15 S2 110.4(3) 3_656 . ?
C21 C16 C17 120.9(6) . . ?
C21 C16 S3 120.0(4) . . ?
C17 C16 S3 119.0(5) . . ?
C18 C17 C16 118.1(8) . . ?
C19 C18 C17 120.7(10) . . ?
C20 C19 C18 121.6(11) . . ?
C19 C20 C21 119.2(11) . . ?
C16 C21 C20 119.3(8) . . ?
C23 C22 S3 112.2(3) . . ?
C22 C23 C22 113.8(6) . 2_656 ?
O4 Cl1 O4 109.8(6) 2_756 . ?
O4 Cl1 O5 106.8(3) 2_756 2_756 ?
O4 Cl1 O5 110.9(3) . 2_756 ?
O4 Cl1 O5 110.9(3) 2_756 . ?
O4 Cl1 O5 106.8(3) . . ?
O5 Cl1 O5 111.7(4) 2_756 . ?
O8 Cl2 O8 162.2(16) . 2_655 ?
O8 Cl2 O6 80.6(10) . . ?
O8 Cl2 O6 116.2(11) 2_655 . ?
O8 Cl2 O6 116.2(11) . 2_655 ?
O8 Cl2 O6 80.6(10) 2_655 2_655 ?
O6 Cl2 O6 51.4(10) . 2_655 ?
O8 Cl2 O7 93.4(9) . 2_655 ?
O8 Cl2 O7 77.4(9) 2_655 2_655 ?
O6 Cl2 O7 104.2(8) . 2_655 ?
O6 Cl2 O7 132.8(8) 2_655 2_655 ?
O8 Cl2 O7 77.4(9) . . ?
O8 Cl2 O7 93.4(9) 2_655 . ?
O6 Cl2 O7 132.8(8) . . ?
O6 Cl2 O7 104.2(8) 2_655 . ?
O7 Cl2 O7 118.3(8) 2_655 . ?
O6 O6 Cl2 64.3(5) 2_655 . ?
O6 O6 O8 100.4(13) 2_655 . ?
Cl2 O6 O8 47.9(8) . . ?
Cl2 O7 O8 47.2(8) . . ?
Cl2 O8 O7 55.4(8) . . ?
Cl2 O8 O6 51.5(7) . . ?
O7 O8 O6 97.1(9) . . ?
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 O3 2.273(3) 3_666 ?
Cd1 O3 2.273(3) . ?
Cd1 O2 2.277(2) 3_666 ?
Cd1 O2 2.277(2) . ?
Cd1 O1 2.286(3) . ?
Cd1 O1 2.286(3) 3_666 ?
S1 O1 1.513(3) . ?
S1 C1 1.785(4) . ?
S1 C7 1.794(4) . ?
S2 O2 1.509(3) . ?
S2 C9 1.789(4) . ?
S2 C15 1.817(4) . ?
S3 O3 1.525(3) . ?
S3 C16 1.771(5) . ?
S3 C22 1.823(4) . ?
C1 C6 1.374(5) . ?
C1 C2 1.381(5) . ?
C2 C3 1.371(6) . ?
C3 C4 1.378(8) . ?
C4 C5 1.376(8) . ?
C5 C6 1.382(6) . ?
C7 C8 1.518(6) . ?
C8 C15 1.522(5) 3_656 ?
C9 C14 1.351(7) . ?
C9 C10 1.388(6) . ?
C10 C11 1.367(7) . ?
C11 C12 1.336(9) . ?
C12 C13 1.352(9) . ?
C13 C14 1.397(7) . ?
C15 C8 1.522(5) 3_656 ?
C16 C21 1.378(8) . ?
C16 C17 1.395(7) . ?
C17 C18 1.373(10) . ?
C18 C19 1.363(15) . ?
C19 C20 1.355(15) . ?
C20 C21 1.390(8) . ?
C22 C23 1.511(6) . ?
C23 C22 1.511(6) 2_656 ?
Cl1 O4 1.369(4) 2_756 ?
Cl1 O4 1.369(4) . ?
Cl1 O5 1.412(4) 2_756 ?
Cl1 O5 1.412(4) . ?
Cl2 O8 1.272(18) . ?
Cl2 O8 1.272(18) 2_655 ?
Cl2 O6 1.341(8) . ?
Cl2 O6 1.341(8) 2_655 ?
Cl2 O7 1.425(10) 2_655 ?
Cl2 O7 1.425(10) . ?
O6 O6 1.16(2) 2_655 ?
O6 O8 1.692(19) . ?
O7 O8 1.691(18) . ?
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 O1 Cd1 -139.54(18) . . . . ?
C7 S1 O1 Cd1 114.6(2) . . . . ?
O3 Cd1 O1 S1 140.5(2) 3_666 . . . ?
O3 Cd1 O1 S1 -39.5(2) . . . . ?
O2 Cd1 O1 S1 49.4(2) 3_666 . . . ?
O2 Cd1 O1 S1 -130.6(2) . . . . ?
O1 Cd1 O1 S1 -123(100) 3_666 . . . ?
C9 S2 O2 Cd1 105.9(2) . . . . ?
C15 S2 O2 Cd1 -152.28(19) . . . . ?
O3 Cd1 O2 S2 165.0(2) 3_666 . . . ?
O3 Cd1 O2 S2 -15.0(2) . . . . ?
O2 Cd1 O2 S2 54(100) 3_666 . . . ?
O1 Cd1 O2 S2 72.2(2) . . . . ?
O1 Cd1 O2 S2 -107.8(2) 3_666 . . . ?
C16 S3 O3 Cd1 -87.2(2) . . . . ?
C22 S3 O3 Cd1 170.3(2) . . . . ?
O3 Cd1 O3 S3 -175(100) 3_666 . . . ?
O2 Cd1 O3 S3 52.22(19) 3_666 . . . ?
O2 Cd1 O3 S3 -127.78(19) . . . . ?
O1 Cd1 O3 S3 146.22(19) . . . . ?
O1 Cd1 O3 S3 -33.78(19) 3_666 . . . ?
O1 S1 C1 C6 -3.8(3) . . . . ?
C7 S1 C1 C6 105.5(3) . . . . ?
O1 S1 C1 C2 175.5(3) . . . . ?
C7 S1 C1 C2 -75.1(3) . . . . ?
C6 C1 C2 C3 -0.8(6) . . . . ?
S1 C1 C2 C3 179.9(3) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
S1 C1 C6 C5 -179.6(3) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?
O1 S1 C7 C8 46.7(3) . . . . ?
C1 S1 C7 C8 -63.0(4) . . . . ?
S1 C7 C8 C15 89.8(4) . . . 3_656 ?
O2 S2 C9 C14 10.7(4) . . . . ?
C15 S2 C9 C14 -96.6(4) . . . . ?
O2 S2 C9 C10 -168.6(3) . . . . ?
C15 S2 C9 C10 84.0(4) . . . . ?
C14 C9 C10 C11 1.1(7) . . . . ?
S2 C9 C10 C11 -179.6(4) . . . . ?
C9 C10 C11 C12 -2.6(9) . . . . ?
C10 C11 C12 C13 2.2(10) . . . . ?
C11 C12 C13 C14 -0.1(11) . . . . ?
C10 C9 C14 C13 0.9(8) . . . . ?
S2 C9 C14 C13 -178.4(4) . . . . ?
C12 C13 C14 C9 -1.4(9) . . . . ?
O2 S2 C15 C8 82.0(3) . . . 3_656 ?
C9 S2 C15 C8 -168.9(3) . . . 3_656 ?
O3 S3 C16 C21 -31.0(4) . . . . ?
C22 S3 C16 C21 75.4(4) . . . . ?
O3 S3 C16 C17 145.3(4) . . . . ?
C22 S3 C16 C17 -108.2(4) . . . . ?
C21 C16 C17 C18 -0.5(8) . . . . ?
S3 C16 C17 C18 -176.8(4) . . . . ?
C16 C17 C18 C19 3.9(12) . . . . ?
C17 C18 C19 C20 -5.7(17) . . . . ?
C18 C19 C20 C21 3.8(16) . . . . ?
C17 C16 C21 C20 -1.3(8) . . . . ?
S3 C16 C21 C20 175.0(4) . . . . ?
C19 C20 C21 C16 -0.4(11) . . . . ?
O3 S3 C22 C23 -61.4(4) . . . . ?
C16 S3 C22 C23 -170.7(4) . . . . ?
S3 C22 C23 C22 -71.3(2) . . . 2_656 ?
O8 Cl2 O6 O6 -135(2) . . . 2_655 ?
O8 Cl2 O6 O6 51(2) 2_655 . . 2_655 ?
O7 Cl2 O6 O6 134.0(15) 2_655 . . 2_655 ?
O7 Cl2 O6 O6 -72(2) . . . 2_655 ?
O8 Cl2 O6 O8 -173.9(6) 2_655 . . . ?
O6 Cl2 O6 O8 135(2) 2_655 . . . ?
O7 Cl2 O6 O8 -91.2(10) 2_655 . . . ?
O7 Cl2 O6 O8 63.0(12) . . . . ?
O8 Cl2 O7 O8 164.6(14) 2_655 . . . ?
O6 Cl2 O7 O8 -64.3(12) . . . . ?
O6 Cl2 O7 O8 -114.3(11) 2_655 . . . ?
O7 Cl2 O7 O8 87.1(9) 2_655 . . . ?
O8 Cl2 O8 O7 -60.2(5) 2_655 . . . ?
O6 Cl2 O8 O7 137.9(9) . . . . ?
O6 Cl2 O8 O7 99.8(10) 2_655 . . . ?
O7 Cl2 O8 O7 -118.3(9) 2_655 . . . ?
O8 Cl2 O8 O6 161.9(7) 2_655 . . . ?
O6 Cl2 O8 O6 -38.1(15) 2_655 . . . ?
O7 Cl2 O8 O6 103.8(8) 2_655 . . . ?
O7 Cl2 O8 O6 -137.9(9) . . . . ?
Cl2 O7 O8 O6 31.9(8) . . . . ?
O6 O6 O8 Cl2 40.5(16) 2_655 . . . ?
O6 O6 O8 O7 7(2) 2_655 . . . ?
Cl2 O6 O8 O7 -33.8(8) . . . . ?
