#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:07:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179776 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007205.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_7007205
loop_
_publ_author_name
'Helm, Monte L.'
'Hill, Lensey L.'
'Lee, John P.'
'Van Derveer, Donald G.'
'Grant, Gregory J.'
_publ_section_title
;
 Cadmium-113 NMR studies on homoleptic complexes containing thioether
 ligands: the crystal structures of [Cd([12]aneS4)2](ClO4)2,
 [Cd([18]aneS4N2)](PF6)2 and [Cd([9]aneS3)2](PF6)2.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3534
_journal_page_last               3543
_journal_paper_doi               10.1039/b601665k
_journal_year                    2006
_chemical_formula_sum            'C18 H38 Cd Cl2 N2 O12 S8'
_chemical_formula_weight         914.28
_chemical_name_common            (Cd(12S4)2)(ClO4)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.441(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.323(3)
_cell_length_b                   8.4702(13)
_cell_length_c                   21.334(3)
_cell_measurement_temperature    193(2)
_cell_volume                     3507.8(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17616
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.8424
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.771
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0522
_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)+(0.0411P)²+4.5051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                4758
_reflns_number_total             6238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601665k.txt
_cod_data_source_block           grant41
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3507.9(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.246629(17) 0.98496(4) 0.501717(17) 0.02071(14) Uani 1 1 d . . .
S1 S 0.10279(6) 1.02728(14) 0.43313(7) 0.0237(3) Uani 1 1 d . . .
C2 C 0.0820(2) 1.1586(6) 0.4888(3) 0.0259(11) Uani 1 1 d . . .
H2A H 0.0347 1.1908 0.4661 0.041(11) Uiso 1 1 calc R . .
H2B H 0.0878 1.1038 0.5302 0.041(11) Uiso 1 1 calc R . .
C3 C 0.1288(2) 1.3050(6) 0.5069(3) 0.0259(11) Uani 1 1 d . . .
H3A H 0.1141 1.3758 0.5333 0.029(10) Uiso 1 1 calc R . .
H3B H 0.1225 1.3580 0.4650 0.029(10) Uiso 1 1 calc R . .
S4 S 0.21980(6) 1.26611(14) 0.55489(6) 0.0238(3) Uani 1 1 d . . .
C5 C 0.2241(3) 1.2036(6) 0.6377(3) 0.0270(11) Uani 1 1 d . . .
H5A H 0.2181 1.2933 0.6621 0.044(12) Uiso 1 1 calc R . .
H5B H 0.1876 1.1302 0.6310 0.044(12) Uiso 1 1 calc R . .
C6 C 0.2928(3) 1.1263(6) 0.6798(3) 0.0290(12) Uani 1 1 d . . .
H6A H 0.2957 1.1064 0.7252 0.029(10) Uiso 1 1 calc R . .
H6B H 0.3288 1.1993 0.6841 0.029(10) Uiso 1 1 calc R . .
S7 S 0.30815(6) 0.94267(14) 0.64472(6) 0.0242(3) Uani 1 1 d . . .
C8 C 0.2515(3) 0.8092(6) 0.6625(3) 0.0301(12) Uani 1 1 d . . .
H8A H 0.2730 0.7760 0.7098 0.035(10) Uiso 1 1 calc R . .
H8B H 0.2095 0.8629 0.6557 0.035(10) Uiso 1 1 calc R . .
C9 C 0.2351(3) 0.6648(6) 0.6157(3) 0.0274(12) Uani 1 1 d . . .
H9A H 0.2079 0.5933 0.6292 0.031(10) Uiso 1 1 calc R . .
H9B H 0.2776 0.6122 0.6235 0.031(10) Uiso 1 1 calc R . .
S10 S 0.18973(6) 0.70300(14) 0.52442(6) 0.0241(3) Uani 1 1 d . . .
C11 C 0.1045(2) 0.7648(6) 0.5153(3) 0.0281(12) Uani 1 1 d . . .
H11A H 0.0791 0.6749 0.5194 0.039(11) Uiso 1 1 calc R . .
H11B H 0.1088 0.8384 0.5511 0.039(11) Uiso 1 1 calc R . .
C12 C 0.0669(2) 0.8415(6) 0.4456(3) 0.0291(12) Uani 1 1 d . . .
H12A H 0.0200 0.8595 0.4386 0.029(10) Uiso 1 1 calc R . .
H12B H 0.0662 0.7688 0.4108 0.029(10) Uiso 1 1 calc R . .
S13 S 0.20518(6) 0.81627(16) 0.37416(7) 0.0287(3) Uani 1 1 d . . .
C14 C 0.2700(3) 0.6645(6) 0.3910(3) 0.0324(12) Uani 1 1 d . . .
H14A H 0.2577 0.5759 0.4117 0.034(10) Uiso 1 1 calc R . .
H14B H 0.2690 0.6297 0.3478 0.034(10) Uiso 1 1 calc R . .
C15 C 0.3431(3) 0.7132(7) 0.4372(3) 0.0310(12) Uani 1 1 d . . .
H15A H 0.3554 0.8055 0.4187 0.038(11) Uiso 1 1 calc R . .
H15B H 0.3744 0.6300 0.4391 0.038(11) Uiso 1 1 calc R . .
S16 S 0.35019(6) 0.75476(15) 0.52351(7) 0.0287(3) Uani 1 1 d . . .
C17 C 0.4324(2) 0.8539(6) 0.5620(3) 0.0331(13) Uani 1 1 d . . .
H17A H 0.4448 0.8644 0.6105 0.045(12) Uiso 1 1 calc R . .
H17B H 0.4664 0.7884 0.5564 0.045(12) Uiso 1 1 calc R . .
C18 C 0.4348(3) 1.0190(6) 0.5323(3) 0.0366(14) Uani 1 1 d . . .
H18A H 0.4211 1.0113 0.4835 0.056(14) Uiso 1 1 calc R . .
H18B H 0.4810 1.0591 0.5528 0.056(14) Uiso 1 1 calc R . .
S19 S 0.37757(6) 1.15263(16) 0.54967(7) 0.0295(3) Uani 1 1 d . . .
C20 C 0.3656(3) 1.3031(6) 0.4855(3) 0.0326(13) Uani 1 1 d . . .
H20A H 0.3447 1.3937 0.4960 0.036(11) Uiso 1 1 calc R . .
H20B H 0.4101 1.3348 0.4886 0.036(11) Uiso 1 1 calc R . .
C21 C 0.3216(3) 1.2524(7) 0.4117(3) 0.0358(13) Uani 1 1 d . . .
H21A H 0.3406 1.1587 0.4011 0.036(11) Uiso 1 1 calc R . .
H21B H 0.3218 1.3341 0.3805 0.036(11) Uiso 1 1 calc R . .
S22 S 0.23397(7) 1.21454(15) 0.40038(7) 0.0284(3) Uani 1 1 d . . .
C23 C 0.1980(3) 1.1120(6) 0.3180(3) 0.0328(13) Uani 1 1 d . . .
H23A H 0.1490 1.1047 0.3032 0.039(11) Uiso 1 1 calc R . .
H23B H 0.2064 1.1747 0.2848 0.039(11) Uiso 1 1 calc R . .
C24 C 0.2260(3) 0.9477(6) 0.3182(3) 0.0339(13) Uani 1 1 d . . .
H24A H 0.2751 0.9529 0.3335 0.041(11) Uiso 1 1 calc R . .
H24B H 0.2068 0.9064 0.2721 0.041(11) Uiso 1 1 calc R . .
Cl1 Cl 0.05142(7) 1.00116(15) 0.15172(8) 0.0361(3) Uani 1 1 d . . .
O1 O -0.0053(5) 0.9816(10) 0.0927(7) 0.115(5) Uani 0.67 1 d P . .
O1' O 0.0047(11) 0.879(3) 0.1579(12) 0.104(6) Uiso 0.33 1 d P . .
O2 O 0.0433(3) 1.1330(7) 0.1879(3) 0.100(2) Uani 1 1 d . . .
O3 O 0.1148(8) 1.019(2) 0.1489(8) 0.042(4) Uiso 0.33 1 d P . .
O3' O 0.1031(11) 1.107(3) 0.1491(12) 0.109(7) Uiso 0.33 1 d P . .
O3" O 0.0210(9) 1.026(2) 0.0761(9) 0.051(5) Uiso 0.33 1 d P . .
O4 O 0.1115(8) 0.916(3) 0.1626(8) 0.072(5) Uani 0.33 1 d P . .
O4' O 0.0831(12) 0.861(3) 0.1794(13) 0.095(7) Uiso 0.33 1 d P . .
O4" O 0.0587(7) 0.8849(15) 0.2058(7) 0.048(3) Uiso 0.33 1 d P . .
Cl2 Cl 0.39719(8) 1.48535(15) 0.78712(8) 0.0346(3) Uani 1 1 d . . .
O5 O 0.4065(3) 1.5387(8) 0.8525(3) 0.088(2) Uani 1 1 d . . .
O6 O 0.3255(2) 1.4571(6) 0.7487(3) 0.0688(15) Uani 1 1 d . . .
O7 O 0.4074(5) 1.6074(9) 0.7436(5) 0.070(2) Uani 0.67 1 d P . .
O7' O 0.4499(12) 1.585(3) 0.7863(12) 0.106(7) Uiso 0.33 1 d P . .
O8 O 0.4345(2) 1.3467(6) 0.7887(3) 0.0803(18) Uani 1 1 d . . .
N1 N 0.4460(2) 0.9725(5) 0.8553(3) 0.0321(11) Uani 1 1 d . . .
O9 O 0.3840(2) 0.9674(5) 0.8279(2) 0.0448(11) Uani 1 1 d . . .
O10 O 0.4783(2) 0.9917(6) 0.9170(2) 0.0598(14) Uani 1 1 d . . .
C25 C 0.4848(3) 0.9565(8) 0.8118(3) 0.0495(17) Uani 1 1 d . . .
H25A H 0.4614 0.8837 0.7750 0.080(14) Uiso 1 1 calc R . .
H25B H 0.5303 0.9178 0.8393 0.080(14) Uiso 1 1 calc R . .
H25C H 0.4879 1.0576 0.7929 0.080(14) Uiso 1 1 calc R . .
N2 N -0.1080(2) 1.0041(5) 0.2912(2) 0.0302(10) Uani 1 1 d . . .
O11 O -0.1693(2) 0.9855(5) 0.2544(2) 0.0492(12) Uani 1 1 d . . .
O12 O -0.0853(2) 1.0135(4) 0.3538(2) 0.0395(10) Uani 1 1 d . . .
C26 C -0.0597(3) 1.0154(8) 0.2580(4) 0.0528(18) Uani 1 1 d . . .
H26A H -0.0417 0.9125 0.2560 0.13(2) Uiso 1 1 calc R . .
H26B H -0.0224 1.0848 0.2842 0.13(2) Uiso 1 1 calc R . .
H26C H -0.0834 1.0562 0.2122 0.13(2) Uiso 1 1 calc R . .
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'
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'
Cl Cl 0.1484 0.1585 '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'
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
S4 Cd1 S7 75.48(4) . . ?
S4 Cd1 S10 118.58(4) . . ?
S7 Cd1 S10 75.20(4) . . ?
S4 Cd1 S1 75.01(4) . . ?
S7 Cd1 S1 119.99(4) . . ?
S10 Cd1 S1 75.12(4) . . ?
S4 Cd1 S16 142.64(4) . . ?
S7 Cd1 S16 75.61(4) . . ?
S10 Cd1 S16 75.51(4) . . ?
S1 Cd1 S16 141.06(4) . . ?
S4 Cd1 S22 75.79(4) . . ?
S7 Cd1 S22 140.52(4) . . ?
S10 Cd1 S22 143.35(4) . . ?
S1 Cd1 S22 77.14(4) . . ?
S16 Cd1 S22 114.73(4) . . ?
S4 Cd1 S13 140.72(4) . . ?
S7 Cd1 S13 142.26(4) . . ?
S10 Cd1 S13 75.81(4) . . ?
S1 Cd1 S13 74.29(4) . . ?
S16 Cd1 S13 74.13(4) . . ?
S22 Cd1 S13 73.97(4) . . ?
S4 Cd1 S19 76.69(4) . . ?
S7 Cd1 S19 74.40(4) . . ?
S10 Cd1 S19 140.61(4) . . ?
S1 Cd1 S19 142.93(4) . . ?
S16 Cd1 S19 73.12(4) . . ?
S22 Cd1 S19 73.06(4) . . ?
S13 Cd1 S19 116.73(4) . . ?
C2 S1 C12 101.7(2) . . ?
C2 S1 Cd1 104.25(16) . . ?
C12 S1 Cd1 104.35(16) . . ?
C3 C2 S1 110.6(3) . . ?
C2 C3 S4 115.3(3) . . ?
C5 S4 C3 102.4(2) . . ?
C5 S4 Cd1 102.14(16) . . ?
C3 S4 Cd1 106.07(17) . . ?
C6 C5 S4 110.6(4) . . ?
C5 C6 S7 114.9(4) . . ?
C8 S7 C6 101.5(2) . . ?
C8 S7 Cd1 104.88(18) . . ?
C6 S7 Cd1 104.85(17) . . ?
C9 C8 S7 110.9(4) . . ?
C8 C9 S10 115.9(3) . . ?
C9 S10 C11 103.4(2) . . ?
C9 S10 Cd1 105.13(17) . . ?
C11 S10 Cd1 102.71(16) . . ?
C12 C11 S10 109.2(4) . . ?
C11 C12 S1 115.5(4) . . ?
C14 S13 C24 101.0(3) . . ?
C14 S13 Cd1 104.78(18) . . ?
C24 S13 Cd1 104.78(18) . . ?
C15 C14 S13 115.5(4) . . ?
C14 C15 S16 110.1(4) . . ?
C17 S16 C15 102.0(3) . . ?
C17 S16 Cd1 107.35(18) . . ?
C15 S16 Cd1 103.56(17) . . ?
C18 C17 S16 115.2(4) . . ?
C17 C18 S19 110.0(4) . . ?
C20 S19 C18 100.4(3) . . ?
C20 S19 Cd1 105.26(17) . . ?
C18 S19 Cd1 104.61(19) . . ?
C21 C20 S19 114.7(4) . . ?
C20 C21 S22 110.4(4) . . ?
C21 S22 C23 102.3(3) . . ?
C21 S22 Cd1 104.64(19) . . ?
C23 S22 Cd1 106.12(18) . . ?
C24 C23 S22 115.4(4) . . ?
C23 C24 S13 111.2(4) . . ?
O1 Cl1 O4' 112.9(10) . . ?
O1 Cl1 O3 119.2(10) . . ?
O4' Cl1 O3 78.2(11) . . ?
O1 Cl1 O4 119.8(9) . . ?
O4' Cl1 O4 39.7(10) . . ?
O3 Cl1 O4 38.9(9) . . ?
O1 Cl1 O2 110.1(5) . . ?
O4' Cl1 O2 126.8(11) . . ?
O3 Cl1 O2 106.4(7) . . ?
O4 Cl1 O2 128.9(8) . . ?
O1 Cl1 O3' 116.5(11) . . ?
O4' Cl1 O3' 107.9(13) . . ?
O3 Cl1 O3' 32.5(9) . . ?
O4 Cl1 O3' 70.5(13) . . ?
O2 Cl1 O3' 78.2(10) . . ?
O1 Cl1 O4" 114.3(8) . . ?
O4' Cl1 O4" 38.1(10) . . ?
O3 Cl1 O4" 108.5(9) . . ?
O4 Cl1 O4" 74.6(10) . . ?
O2 Cl1 O4" 95.6(6) . . ?
O3' Cl1 O4" 127.8(11) . . ?
O1 Cl1 O1' 67.6(10) . . ?
O4' Cl1 O1' 65.7(12) . . ?
O3 Cl1 O1' 141.7(11) . . ?
O4 Cl1 O1' 103.3(13) . . ?
O2 Cl1 O1' 105.3(9) . . ?
O3' Cl1 O1' 173.6(13) . . ?
O4" Cl1 O1' 47.2(9) . . ?
O1 Cl1 O3" 35.1(7) . . ?
O4' Cl1 O3" 120.4(13) . . ?
O3 Cl1 O3" 86.1(9) . . ?
O4 Cl1 O3" 102.2(10) . . ?
O2 Cl1 O3" 112.8(7) . . ?
O3' Cl1 O3" 82.4(11) . . ?
O4" Cl1 O3" 143.3(8) . . ?
O1' Cl1 O3" 100.8(10) . . ?
O3" O1 Cl1 81.2(14) . . ?
O3" O1 O1' 136.7(19) . . ?
Cl1 O1 O1' 60.1(9) . . ?
O4" O1' Cl1 66.4(12) . . ?
O4" O1' O4' 37.1(12) . . ?
Cl1 O1' O4' 53.8(11) . . ?
O4" O1' O1 118.1(17) . . ?
Cl1 O1' O1 52.3(8) . . ?
O4' O1' O1 93.0(15) . . ?
Cl1 O2 O3' 51.7(8) . . ?
O3' O3 O4 145(3) . . ?
O3' O3 Cl1 78(2) . . ?
O4 O3 Cl1 71.6(13) . . ?
O3' O3 O4' 124(3) . . ?
O4 O3 O4' 22.0(13) . . ?
Cl1 O3 O4' 50.5(9) . . ?
O3 O3' Cl1 70(2) . . ?
O3 O3' O4 18.8(18) . . ?
Cl1 O3' O4 53.7(9) . . ?
O3 O3' O2 114(3) . . ?
Cl1 O3' O2 50.1(7) . . ?
O4 O3' O2 94.9(12) . . ?
O1 O3" Cl1 63.7(14) . . ?
O3 O4 O4' 136(3) . . ?
O3 O4 Cl1 69.5(13) . . ?
O4' O4 Cl1 68.2(17) . . ?
O3 O4 O3' 16.0(15) . . ?
O4' O4 O3' 121(2) . . ?
Cl1 O4 O3' 55.8(10) . . ?
O3 O4 O4" 117.1(16) . . ?
O4' O4 O4" 21.4(17) . . ?
Cl1 O4 O4" 54.5(7) . . ?
O3' O4 O4" 101.2(11) . . ?
O4" O4' O4 137(3) . . ?
O4" O4' Cl1 77.1(19) . . ?
O4 O4' Cl1 72.1(17) . . ?
O4" O4' O1' 49.7(16) . . ?
O4 O4' O1' 129(3) . . ?
Cl1 O4' O1' 60.4(12) . . ?
O4" O4' O3 118(2) . . ?
O4 O4' O3 21.7(14) . . ?
Cl1 O4' O3 51.3(9) . . ?
O1' O4' O3 110.6(16) . . ?
O4' O4" O1' 93(2) . . ?
O4' O4" Cl1 64.8(17) . . ?
O1' O4" Cl1 66.4(12) . . ?
O4' O4" O4 21.6(17) . . ?
O1' O4" O4 99.1(15) . . ?
Cl1 O4" O4 50.8(7) . . ?
O5 Cl2 O7' 91.9(10) . . ?
O5 Cl2 O8 113.5(4) . . ?
O7' Cl2 O8 93.2(10) . . ?
O5 Cl2 O6 107.6(3) . . ?
O7' Cl2 O6 139.8(10) . . ?
O8 Cl2 O6 109.5(3) . . ?
O5 Cl2 O7 114.0(5) . . ?
O7' Cl2 O7 40.7(9) . . ?
O8 Cl2 O7 111.8(4) . . ?
O6 Cl2 O7 99.2(5) . . ?
O7' O7 Cl2 66.7(15) . . ?
O7 O7' Cl2 72.6(15) . . ?
O9 N1 O10 123.0(5) . . ?
O9 N1 C25 118.5(5) . . ?
O10 N1 C25 118.5(5) . . ?
O12 N2 O11 123.1(5) . . ?
O12 N2 C26 118.8(5) . . ?
O11 N2 C26 118.2(5) . . ?
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 S4 2.7968(13) . ?
Cd1 S7 2.8010(14) . ?
Cd1 S10 2.8101(13) . ?
Cd1 S1 2.8219(13) . ?
Cd1 S16 2.8363(13) . ?
Cd1 S22 2.8364(14) . ?
Cd1 S13 2.8702(14) . ?
Cd1 S19 2.9147(14) . ?
S1 C2 1.810(5) . ?
S1 C12 1.817(5) . ?
C2 C3 1.537(7) . ?
C3 S4 1.810(5) . ?
S4 C5 1.809(5) . ?
C5 C6 1.513(7) . ?
C6 S7 1.813(5) . ?
S7 C8 1.806(5) . ?
C8 C9 1.525(7) . ?
C9 S10 1.810(5) . ?
S10 C11 1.822(5) . ?
C11 C12 1.514(7) . ?
S13 C14 1.811(5) . ?
S13 C24 1.817(5) . ?
C14 C15 1.518(7) . ?
C15 S16 1.818(5) . ?
S16 C17 1.805(5) . ?
C17 C18 1.545(8) . ?
C18 S19 1.812(5) . ?
S19 C20 1.810(5) . ?
C20 C21 1.524(8) . ?
C21 S22 1.810(5) . ?
S22 C23 1.820(5) . ?
C23 C24 1.514(8) . ?
Cl1 O1 1.347(8) . ?
Cl1 O4' 1.37(2) . ?
Cl1 O3 1.385(15) . ?
Cl1 O4 1.404(12) . ?
Cl1 O2 1.409(6) . ?
Cl1 O3' 1.44(2) . ?
Cl1 O4" 1.476(14) . ?
Cl1 O1' 1.48(2) . ?
Cl1 O3" 1.484(18) . ?
O1 O3" 0.864(19) . ?
O1 O1' 1.57(2) . ?
O1' O4" 1.18(2) . ?
O1' O4' 1.55(3) . ?
O2 O3' 1.80(2) . ?
O3 O3' 0.79(2) . ?
O3 O4 0.93(2) . ?
O3 O4' 1.74(3) . ?
O3' O4 1.64(3) . ?
O4 O4' 0.94(2) . ?
O4 O4" 1.75(2) . ?
O4' O4" 0.93(2) . ?
Cl2 O5 1.400(5) . ?
Cl2 O7' 1.41(2) . ?
Cl2 O8 1.411(5) . ?
Cl2 O6 1.425(5) . ?
Cl2 O7 1.465(7) . ?
O7 O7' 1.00(2) . ?
N1 O9 1.206(6) . ?
N1 O10 1.218(6) . ?
N1 C25 1.483(8) . ?
N2 O12 1.220(6) . ?
N2 O11 1.224(6) . ?
N2 C26 1.476(8) . ?
