#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203721.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_7203721
loop_
_publ_author_name
'Liu, Qing -Yan'
'Xu, Li'
_publ_section_title
;
 (H2O)12-containing infinite chain encapsulated in supramolecular open
 framework built of cadmium(ii), 1,3-di(4-pyridyl)propane and
 5-sulfoisophthalic acid monosodium salt
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              87
_journal_paper_doi               10.1039/b418341j
_journal_volume                  7
_journal_year                    2005
_chemical_formula_iupac
'[Cd (C8 H3 O7 S ) (C13 H14 N2) (H2 O)3] 0.5Cd(H2 O)6 (H2 O)5'
_chemical_formula_moiety
'(C21 H23 Cd N2 O10 S), 0.5(Cd H12 O6), 5(H2 O)'
_chemical_formula_sum            'C21 H39 Cd1.5 N2 O18 S'
_chemical_formula_weight         808.20
_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                 95.439(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4613(9)
_cell_length_b                   20.3543(19)
_cell_length_c                   20.470(2)
_cell_measurement_reflns_used    8205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0264
_cell_measurement_theta_min      1.9984
_cell_volume                     3094.8(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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  '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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19587
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_correction_T_min  0.8668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5460
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0282P)²+16.5054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                5061
_reflns_number_total             5460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418341j.txt
_cod_data_source_block           '[Cd(dpp)(sip)(H2O)3]'
_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        3094.7(6)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C21 H39 Cd1.50 N2 O18 S'
_cod_database_code               7203721
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 0.38252(5) 0.186414(16) 0.439496(16) 0.01461(11) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.0000 1.0000 0.02538(15) Uani 1 2 d S . .
S1 S 0.53225(18) 0.00748(6) 0.75027(6) 0.0219(3) Uani 1 1 d . . .
O1 O 0.4830(5) 0.16905(16) 0.54527(15) 0.0192(7) Uani 1 1 d . . .
O1W O 0.8590(6) 0.1363(2) 1.10851(19) 0.0284(9) Uani 1 1 d . . .
H1WA H 0.861(9) 0.125(3) 1.145(3) 0.043 Uiso 1 1 d . . .
H1WB H 0.777(9) 0.163(3) 1.104(3) 0.043 Uiso 1 1 d . . .
O2 O 0.6129(5) 0.26399(17) 0.57723(16) 0.0255(8) Uani 1 1 d . . .
O2W O 0.1509(6) 0.1462(2) 1.0390(2) 0.0297(9) Uani 1 1 d . . .
H2WA H 0.071(9) 0.149(3) 1.069(3) 0.045 Uiso 1 1 d . . .
H2WB H 0.127(9) 0.124(3) 1.007(3) 0.045 Uiso 1 1 d . . .
O3 O 0.8273(5) 0.21053(16) 0.88258(15) 0.0189(7) Uani 1 1 d . . .
O3W O 0.0324(6) 0.0361(2) 0.8125(2) 0.0371(10) Uani 1 1 d . . .
H3WA H -0.057(10) 0.007(4) 0.803(3) 0.056 Uiso 1 1 d . . .
H3WB H 0.134(10) 0.020(4) 0.807(4) 0.056 Uiso 1 1 d . . .
O4 O 0.8100(5) 0.29666(16) 0.81600(16) 0.0234(8) Uani 1 1 d . . .
O4W O 0.9695(6) 0.09378(19) 0.92739(19) 0.0277(9) Uani 1 1 d . . .
H4WA H 0.920(9) 0.127(3) 0.907(3) 0.042 Uiso 1 1 d . . .
H4WB H 1.018(9) 0.072(3) 0.899(3) 0.042 Uiso 1 1 d . . .
O5 O 0.4528(7) -0.02183(19) 0.6911(2) 0.0453(12) Uani 1 1 d . . .
O5W O 0.8513(6) 0.1005(2) 1.2354(2) 0.0313(9) Uani 1 1 d . . .
H5WA H 0.766(9) 0.078(4) 1.240(3) 0.047 Uiso 1 1 d . . .
H5WB H 0.841(9) 0.138(3) 1.257(3) 0.047 Uiso 1 1 d . . .
O6 O 0.6909(6) -0.02492(19) 0.7787(2) 0.0472(12) Uani 1 1 d . . .
O7 O 0.4037(7) 0.0147(2) 0.7995(2) 0.0544(13) Uani 1 1 d . . .
O8 O 0.1201(5) 0.23671(18) 0.46913(17) 0.0227(8) Uani 1 1 d . . .
H8A H 0.1465 0.2706 0.4895 0.034 Uiso 1 1 calc R . .
H8B H 0.035(8) 0.242(3) 0.445(3) 0.034 Uiso 1 1 d . . .
O9 O 0.6273(5) 0.12839(17) 0.40005(17) 0.0196(8) Uani 1 1 d . . .
H9B H 0.6783 0.1521 0.3753 0.029 Uiso 1 1 calc R . .
H9C H 0.600(8) 0.098(3) 0.379(3) 0.029 Uiso 1 1 d . . .
O10 O 0.5363(5) 0.28883(16) 0.45266(17) 0.0191(7) Uani 1 1 d . . .
H10B H 0.5765 0.2933 0.4911 0.029 Uiso 1 1 calc R . .
H10C H 0.636(8) 0.283(3) 0.436(3) 0.029 Uiso 1 1 d . . .
O11 O 0.5731(6) -0.08184(19) 1.0744(2) 0.0353(10) Uani 1 1 d . . .
H11A H 0.5321 -0.1168 1.0598 0.053 Uiso 1 1 calc R . .
H11B H 0.583(10) -0.072(4) 1.111(3) 0.053 Uiso 1 1 d . . .
O12 O 0.7833(6) 0.0357(2) 1.0203(2) 0.0318(9) Uani 1 1 d D . .
H12B H 0.836(8) 0.049(3) 0.987(2) 0.048 Uiso 1 1 d D . .
H12C H 0.792(9) 0.066(3) 1.046(3) 0.048 Uiso 1 1 d . . .
O13 O 0.4287(6) 0.0667(2) 1.0833(2) 0.0369(10) Uani 1 1 d . . .
H13B H 0.4249 0.0449 1.1168 0.055 Uiso 1 1 calc R . .
H13C H 0.344(15) 0.095(6) 1.075(6) 0.14(5) Uiso 1 1 d . . .
N1 N 0.3033(5) 0.22140(19) 0.33459(19) 0.0168(9) Uani 1 1 d . . .
N2 N -0.2422(5) 0.58653(19) 0.06590(19) 0.0171(9) Uani 1 1 d . . .
C1 C 0.6000(6) 0.1796(2) 0.6565(2) 0.0151(10) Uani 1 1 d . . .
C2 C 0.6740(6) 0.2185(2) 0.7075(2) 0.0148(10) Uani 1 1 d . . .
H2A H 0.6997 0.2623 0.6994 0.018 Uiso 1 1 calc R . .
C3 C 0.7108(6) 0.1937(2) 0.7708(2) 0.0133(9) Uani 1 1 d . . .
C4 C 0.6690(6) 0.1284(2) 0.7827(2) 0.0163(10) Uani 1 1 d . . .
H4A H 0.6920 0.1110 0.8247 0.020 Uiso 1 1 calc R . .
C5 C 0.5925(6) 0.0889(2) 0.7315(2) 0.0145(10) Uani 1 1 d . . .
C6 C 0.5593(6) 0.1144(2) 0.6693(2) 0.0158(10) Uani 1 1 d . . .
H6A H 0.5091 0.0877 0.6354 0.019 Uiso 1 1 calc R . .
C7 C 0.5636(6) 0.2067(2) 0.5881(2) 0.0156(10) Uani 1 1 d . . .
C8 C 0.7891(6) 0.2373(2) 0.8264(2) 0.0176(10) Uani 1 1 d . . .
C9 C 0.3005(7) 0.1838(2) 0.2803(2) 0.0194(11) Uani 1 1 d . . .
H9A H 0.3404 0.1406 0.2846 0.023 Uiso 1 1 calc R . .
C10 C 0.2413(7) 0.2067(2) 0.2188(2) 0.0196(11) Uani 1 1 d . . .
H10A H 0.2426 0.1793 0.1825 0.024 Uiso 1 1 calc R . .
C11 C 0.1794(6) 0.2711(2) 0.2110(2) 0.0155(10) Uani 1 1 d . . .
C12 C 0.1837(7) 0.3095(2) 0.2670(2) 0.0183(10) Uani 1 1 d . . .
H12A H 0.1458 0.3531 0.2640 0.022 Uiso 1 1 calc R . .
C13 C 0.2441(7) 0.2832(2) 0.3268(2) 0.0174(10) Uani 1 1 d . . .
H13A H 0.2439 0.3097 0.3638 0.021 Uiso 1 1 calc R . .
C14 C 0.1073(7) 0.2963(2) 0.1441(2) 0.0172(10) Uani 1 1 d . . .
H14A H 0.0024 0.2706 0.1286 0.021 Uiso 1 1 calc R . .
H14B H 0.1979 0.2895 0.1138 0.021 Uiso 1 1 calc R . .
C15 C 0.0555(7) 0.3686(2) 0.1430(2) 0.0172(10) Uani 1 1 d . . .
H15A H -0.0321 0.3761 0.1743 0.021 Uiso 1 1 calc R . .
H15B H 0.1612 0.3948 0.1564 0.021 Uiso 1 1 calc R . .
C16 C -0.0231(7) 0.3906(2) 0.0755(2) 0.0201(11) Uani 1 1 d . . .
H16A H 0.0695 0.3873 0.0454 0.024 Uiso 1 1 calc R . .
H16B H -0.1195 0.3608 0.0602 0.024 Uiso 1 1 calc R . .
C17 C -0.0954(7) 0.4594(2) 0.0733(2) 0.0166(10) Uani 1 1 d . . .
C18 C -0.0363(7) 0.5074(3) 0.1179(3) 0.0263(12) Uani 1 1 d . . .
H18A H 0.0540 0.4982 0.1511 0.032 Uiso 1 1 calc R . .
C19 C -0.1132(7) 0.5697(2) 0.1125(2) 0.0234(12) Uani 1 1 d . . .
H19A H -0.0724 0.6014 0.1431 0.028 Uiso 1 1 calc R . .
C20 C -0.2977(7) 0.5396(2) 0.0219(2) 0.0191(11) Uani 1 1 d . . .
H20A H -0.3868 0.5502 -0.0113 0.023 Uiso 1 1 calc R . .
C21 C -0.2295(7) 0.4773(2) 0.0238(2) 0.0205(11) Uani 1 1 d . . .
H21A H -0.2719 0.4467 -0.0077 0.025 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'
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
O1 Cd1 N2 90.93(13) . 2_545 ?
O1 Cd1 N1 170.13(13) . . ?
N2 Cd1 N1 98.93(14) 2_545 . ?
O1 Cd1 O8 91.72(12) . . ?
N2 Cd1 O8 90.63(14) 2_545 . ?
N1 Cd1 O8 87.65(13) . . ?
O1 Cd1 O9 92.98(12) . . ?
N2 Cd1 O9 84.54(13) 2_545 . ?
N1 Cd1 O9 88.53(13) . . ?
O8 Cd1 O9 173.31(13) . . ?
O1 Cd1 O10 85.16(12) . . ?
N2 Cd1 O10 176.08(13) 2_545 . ?
N1 Cd1 O10 84.99(13) . . ?
O8 Cd1 O10 89.64(13) . . ?
O9 Cd1 O10 95.49(12) . . ?
O12 Cd2 O12 180.000(1) 3_657 . ?
O12 Cd2 O13 92.79(16) 3_657 . ?
O12 Cd2 O13 87.21(16) . . ?
O12 Cd2 O13 87.21(16) 3_657 3_657 ?
O12 Cd2 O13 92.79(16) . 3_657 ?
O13 Cd2 O13 180.000(1) . 3_657 ?
O12 Cd2 O11 87.23(15) 3_657 3_657 ?
O12 Cd2 O11 92.77(16) . 3_657 ?
O13 Cd2 O11 90.35(15) . 3_657 ?
O13 Cd2 O11 89.65(15) 3_657 3_657 ?
O12 Cd2 O11 92.77(16) 3_657 . ?
O12 Cd2 O11 87.23(15) . . ?
O13 Cd2 O11 89.65(15) . . ?
O13 Cd2 O11 90.35(15) 3_657 . ?
O11 Cd2 O11 180.000(2) 3_657 . ?
O5 S1 O6 114.4(3) . . ?
O5 S1 O7 112.3(3) . . ?
O6 S1 O7 109.7(3) . . ?
O5 S1 C5 107.5(2) . . ?
O6 S1 C5 107.6(2) . . ?
O7 S1 C5 104.6(2) . . ?
C7 O1 Cd1 131.4(3) . . ?
H1WA O1W H1WB 106(7) . . ?
H2WA O2W H2WB 119(6) . . ?
H3WA O3W H3WB 112(7) . . ?
H4WA O4W H4WB 106(6) . . ?
H5WA O5W H5WB 109(7) . . ?
Cd1 O8 H8A 109.5 . . ?
Cd1 O8 H8B 124(5) . . ?
H8A O8 H8B 110.2 . . ?
Cd1 O9 H9B 109.5 . . ?
Cd1 O9 H9C 115(4) . . ?
H9B O9 H9C 103.8 . . ?
Cd1 O10 H10B 109.5 . . ?
Cd1 O10 H10C 106(4) . . ?
H10B O10 H10C 98.4 . . ?
Cd2 O11 H11A 109.5 . . ?
Cd2 O11 H11B 117(6) . . ?
H11A O11 H11B 124.7 . . ?
Cd2 O12 H12B 117(5) . . ?
Cd2 O12 H12C 113(5) . . ?
H12B O12 H12C 105(7) . . ?
Cd2 O13 H13B 109.5 . . ?
Cd2 O13 H13C 118(8) . . ?
H13B O13 H13C 116.8 . . ?
C13 N1 C9 117.2(4) . . ?
C13 N1 Cd1 117.2(3) . . ?
C9 N1 Cd1 125.5(3) . . ?
C19 N2 C20 116.7(4) . . ?
C19 N2 Cd1 124.0(3) . 2 ?
C20 N2 Cd1 119.1(3) . 2 ?
C2 C1 C6 118.9(4) . . ?
C2 C1 C7 121.1(4) . . ?
C6 C1 C7 120.0(4) . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 C8 120.9(4) . . ?
C4 C3 C8 120.2(4) . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 S1 121.8(4) . . ?
C4 C5 S1 118.0(4) . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
O2 C7 O1 124.6(4) . . ?
O2 C7 C1 118.5(4) . . ?
O1 C7 C1 116.9(4) . . ?
O4 C8 O3 123.2(4) . . ?
O4 C8 C3 119.1(4) . . ?
O3 C8 C3 117.6(4) . . ?
N1 C9 C10 122.8(4) . . ?
N1 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 117.1(4) . . ?
C12 C11 C14 122.4(4) . . ?
C10 C11 C14 120.5(4) . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
N1 C13 C12 123.3(4) . . ?
N1 C13 H13A 118.3 . . ?
C12 C13 H13A 118.3 . . ?
C11 C14 C15 114.2(4) . . ?
C11 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C11 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 112.0(4) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 114.1(4) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C21 117.1(4) . . ?
C18 C17 C16 123.4(4) . . ?
C21 C17 C16 119.5(4) . . ?
C17 C18 C19 119.3(5) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
N2 C19 C18 123.7(5) . . ?
N2 C19 H19A 118.2 . . ?
C18 C19 H19A 118.2 . . ?
N2 C20 C21 123.2(5) . . ?
N2 C20 H20A 118.4 . . ?
C21 C20 H20A 118.4 . . ?
C20 C21 C17 120.0(5) . . ?
C20 C21 H21A 120.0 . . ?
C17 C21 H21A 120.0 . . ?
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 O1 2.251(3) . ?
Cd1 N2 2.285(4) 2_545 ?
Cd1 N1 2.286(4) . ?
Cd1 O8 2.340(4) . ?
Cd1 O9 2.380(3) . ?
Cd1 O10 2.382(3) . ?
Cd2 O12 2.237(4) 3_657 ?
Cd2 O12 2.237(4) . ?
Cd2 O13 2.280(4) . ?
Cd2 O13 2.280(4) 3_657 ?
Cd2 O11 2.287(4) 3_657 ?
Cd2 O11 2.287(4) . ?
S1 O5 1.427(4) . ?
S1 O6 1.430(4) . ?
S1 O7 1.463(5) . ?
S1 C5 1.770(5) . ?
O1 C7 1.271(6) . ?
O1W H1WA 0.77(7) . ?
O1W H1WB 0.81(7) . ?
O2 C7 1.250(6) . ?
O2W H2WA 0.89(7) . ?
O2W H2WB 0.80(7) . ?
O3 C8 1.280(6) . ?
O3W H3WA 0.91(8) . ?
O3W H3WB 0.84(8) . ?
O4 C8 1.240(6) . ?
O4W H4WA 0.85(7) . ?
O4W H4WB 0.83(7) . ?
O5W H5WA 0.80(7) . ?
O5W H5WB 0.89(7) . ?
O8 H8A 0.8200 . ?
O8 H8B 0.78(6) . ?
O9 H9B 0.8200 . ?
O9 H9C 0.78(6) . ?
O10 H10B 0.8200 . ?
O10 H10C 0.85(6) . ?
O11 H11A 0.8200 . ?
O11 H11B 0.76(7) . ?
O12 H12B 0.86(2) . ?
O12 H12C 0.80(7) . ?
O13 H13B 0.8200 . ?
O13 H13C 0.86(11) . ?
N1 C13 1.338(6) . ?
N1 C9 1.348(6) . ?
N2 C19 1.334(6) . ?
N2 C20 1.351(6) . ?
N2 Cd1 2.285(4) 2 ?
C1 C2 1.384(7) . ?
C1 C6 1.392(7) . ?
C1 C7 1.505(6) . ?
C2 C3 1.392(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.392(7) . ?
C3 C8 1.516(6) . ?
C4 C5 1.398(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(7) . ?
C6 H6A 0.9300 . ?
C9 C10 1.375(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.395(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.384(7) . ?
C11 C14 1.513(6) . ?
C12 C13 1.373(7) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.520(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.517(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.501(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.379(7) . ?
C17 C21 1.404(7) . ?
C18 C19 1.392(7) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.365(7) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O5W 0.77(7) 1.93(7) 2.703(6) 175(7) .
O3W H3WB O7 0.84(8) 2.04(8) 2.842(7) 160(7) .
O4W H4WA O3 0.85(7) 1.89(7) 2.726(5) 165(6) .
O12 H12B O4W 0.86(2) 1.89(3) 2.728(6) 167(7) .
O12 H12C O1W 0.80(7) 1.96(7) 2.753(6) 170(7) .
O13 H13C O2W 0.86(11) 1.87(11) 2.717(6) 167(11) .
O1W H1WB O2 0.81(7) 1.97(7) 2.771(5) 167(7) 4_566
O5W H5WB O4 0.89(7) 1.82(7) 2.701(5) 167(6) 4_566
O2W H2WA O1W 0.89(7) 1.87(7) 2.720(6) 159(6) 1_455
O2W H2WB O4W 0.80(7) 2.02(7) 2.758(6) 154(7) 1_455
O3W H3WA O6 0.91(8) 2.00(8) 2.860(6) 157(6) 1_455
O3W H3WB O5W 0.84(8) 2.62(7) 3.100(6) 118(6) 3_657
O5W H5WA O7 0.80(7) 2.37(7) 3.062(6) 145(6) 3_657
O11 H11B O7 0.76(7) 2.18(7) 2.912(6) 162(8) 3_657
O13 H13B O7 0.82 2.37 3.081(7) 145.3 3_657
O4W H4WB O3W 0.83(7) 1.94(7) 2.709(6) 154(6) 1_655
O8 H8A O2W 0.82 1.97 2.778(5) 167.1 4_565
O9 H9B O4 0.82 1.94 2.755(5) 176.1 4_565
O10 H10C O3 0.85(6) 1.89(6) 2.714(5) 164(6) 4_565
O10 H10B O2 0.82 1.86 2.609(5) 152.0 .
O9 H9C O5 0.78(6) 2.11(6) 2.887(5) 171(6) 3_656
O11 H11A O10 0.82 2.00 2.796(5) 164.5 2_646
O8 H8B O3 0.78(6) 2.14(6) 2.886(5) 162(6) 4_465
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
N2 Cd1 O1 C7 -172.3(4) 2_545 . . . ?
N1 Cd1 O1 C7 4.6(10) . . . . ?
O8 Cd1 O1 C7 -81.6(4) . . . . ?
O9 Cd1 O1 C7 103.1(4) . . . . ?
O10 Cd1 O1 C7 7.9(4) . . . . ?
O1 Cd1 N1 C13 -42.3(10) . . . . ?
N2 Cd1 N1 C13 134.5(4) 2_545 . . . ?
O8 Cd1 N1 C13 44.2(4) . . . . ?
O9 Cd1 N1 C13 -141.3(4) . . . . ?
O10 Cd1 N1 C13 -45.6(4) . . . . ?
O1 Cd1 N1 C9 142.1(7) . . . . ?
N2 Cd1 N1 C9 -41.1(4) 2_545 . . . ?
O8 Cd1 N1 C9 -131.4(4) . . . . ?
O9 Cd1 N1 C9 43.1(4) . . . . ?
O10 Cd1 N1 C9 138.7(4) . . . . ?
C6 C1 C2 C3 1.0(7) . . . . ?
C7 C1 C2 C3 -179.0(4) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C1 C2 C3 C8 -179.0(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C8 C3 C4 C5 178.3(4) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C3 C4 C5 S1 -177.0(4) . . . . ?
O5 S1 C5 C6 0.9(5) . . . . ?
O6 S1 C5 C6 124.6(4) . . . . ?
O7 S1 C5 C6 -118.7(4) . . . . ?
O5 S1 C5 C4 178.2(4) . . . . ?
O6 S1 C5 C4 -58.0(4) . . . . ?
O7 S1 C5 C4 58.6(4) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?
S1 C5 C6 C1 176.8(4) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
C7 C1 C6 C5 179.7(4) . . . . ?
Cd1 O1 C7 O2 -3.8(7) . . . . ?
Cd1 O1 C7 C1 175.8(3) . . . . ?
C2 C1 C7 O2 4.8(7) . . . . ?
C6 C1 C7 O2 -175.2(4) . . . . ?
C2 C1 C7 O1 -174.8(4) . . . . ?
C6 C1 C7 O1 5.2(7) . . . . ?
C2 C3 C8 O4 4.4(7) . . . . ?
C4 C3 C8 O4 -173.4(4) . . . . ?
C2 C3 C8 O3 -176.9(4) . . . . ?
C4 C3 C8 O3 5.2(7) . . . . ?
C13 N1 C9 C10 0.4(7) . . . . ?
Cd1 N1 C9 C10 176.0(4) . . . . ?
N1 C9 C10 C11 -0.5(8) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
C9 C10 C11 C14 -177.7(4) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C14 C11 C12 C13 177.5(4) . . . . ?
C9 N1 C13 C12 -0.6(7) . . . . ?
Cd1 N1 C13 C12 -176.6(4) . . . . ?
C11 C12 C13 N1 1.1(8) . . . . ?
C12 C11 C14 C15 4.9(7) . . . . ?
C10 C11 C14 C15 -176.5(4) . . . . ?
C11 C14 C15 C16 -177.6(4) . . . . ?
C14 C15 C16 C17 173.6(4) . . . . ?
C15 C16 C17 C18 25.1(7) . . . . ?
C15 C16 C17 C21 -155.2(4) . . . . ?
C21 C17 C18 C19 1.2(8) . . . . ?
C16 C17 C18 C19 -179.1(5) . . . . ?
C20 N2 C19 C18 -0.5(8) . . . . ?
Cd1 N2 C19 C18 175.8(4) 2 . . . ?
C17 C18 C19 N2 -0.4(8) . . . . ?
C19 N2 C20 C21 0.6(7) . . . . ?
Cd1 N2 C20 C21 -175.9(4) 2 . . . ?
N2 C20 C21 C17 0.2(8) . . . . ?
C18 C17 C21 C20 -1.1(7) . . . . ?
C16 C17 C21 C20 179.2(5) . . . . ?
