#------------------------------------------------------------------------------
#$Date: 2021-04-14 12:30:53 +0300 (Wed, 14 Apr 2021) $
#$Revision: 264140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561742.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_1561742
loop_
_publ_author_name
'Feng, Xun'
'Liu, Jing'
'Li, Jin'
'Ma, Lu-Fang'
'Wang, Li-Ya'
'Ng, Seik-Weng'
'Qin, Guo-Zhan'
_publ_section_title
;
 Series of coordination polymers based on 4-(5-sulfo-quinolin-8-yloxy)
 phthalate and bipyridinyl coligands: Structure diversity and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              80
_journal_page_last               89
_journal_paper_doi               10.1016/j.jssc.2015.06.018
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C64 H48 Cd3 N8 O21 S2'
_chemical_formula_weight         1666.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 93.730(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.50(3)
_cell_length_b                   10.935(15)
_cell_length_c                   16.27(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3462(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.1500
_diffrn_reflns_av_sigmaI/netI    0.2085
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19169
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.8414
_exptl_absorpt_correction_T_min  0.7715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         5968
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0815
_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)+(0.0300P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2210
_reflns_number_gt                2769
_reflns_number_total             5968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-230-80.CIF
_cod_data_source_block           cd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        3461(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1561742
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 0.48010(4) 0.47132(6) 0.33133(4) 0.0549(3) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.0000 0.0000 0.1108(6) Uani 1 2 d S . .
O1 O 0.4388(4) 0.6684(5) 0.3156(4) 0.0621(18) Uani 1 1 d . . .
O2 O 0.4141(4) 0.5774(6) 0.4296(4) 0.069(2) Uani 1 1 d . . .
O3 O 0.4542(4) 0.9344(6) 0.2732(4) 0.0686(19) Uani 1 1 d . . .
O4 O 0.3550(4) 0.8776(6) 0.2089(4) 0.0658(19) Uani 1 1 d . A .
O5 O 0.2636(6) 1.0813(9) 0.4860(5) 0.126(4) Uani 1 1 d D . .
O1W O 0.5858(4) 0.5049(6) 0.4101(4) 0.066(2) Uani 1 1 d D . .
O2W O 0.0611(12) -0.1812(19) 0.0028(12) 0.115(6) Uani 0.50 1 d PD . .
N1 N 0.3854(5) 0.3969(7) 0.2508(4) 0.061(2) Uani 1 1 d . . .
N2 N 0.0897(6) 0.1001(12) 0.0698(6) 0.091(3) Uani 1 1 d . . .
N3 N 0.4851(5) 0.2860(7) 0.3992(5) 0.058(2) Uani 1 1 d . . .
C1 C 0.3854(7) 0.2806(10) 0.2225(6) 0.079(3) Uani 1 1 d . . .
H1A H 0.4264 0.2371 0.2272 0.095 Uiso 1 1 calc R . .
C2 C 0.3281(6) 0.2231(10) 0.1871(6) 0.073(3) Uani 1 1 d . . .
H2A H 0.3313 0.1436 0.1674 0.087 Uiso 1 1 calc R . .
C3 C 0.2677(6) 0.2820(10) 0.1812(6) 0.062(3) Uani 1 1 d . . .
C4 C 0.2663(6) 0.4049(10) 0.2081(7) 0.073(3) Uani 1 1 d . . .
H4A H 0.2258 0.4500 0.2038 0.087 Uiso 1 1 calc R . .
C5 C 0.3254(7) 0.4547(9) 0.2402(7) 0.073(3) Uani 1 1 d . . .
H5A H 0.3241 0.5363 0.2562 0.087 Uiso 1 1 calc R . .
C6 C 0.2040(6) 0.2175(12) 0.1452(6) 0.072(3) Uani 1 1 d . . .
C7 C 0.1992(8) 0.0939(12) 0.1480(7) 0.100(4) Uani 1 1 d . . .
H7A H 0.2343 0.0475 0.1739 0.120 Uiso 1 1 calc R . .
C8 C 0.1404(10) 0.0374(15) 0.1111(9) 0.120(5) Uani 1 1 d . . .
H8A H 0.1362 -0.0470 0.1153 0.144 Uiso 1 1 calc R . .
C9 C 0.0953(6) 0.2243(13) 0.0677(7) 0.083(4) Uani 1 1 d . . .
H9A H 0.0604 0.2699 0.0407 0.099 Uiso 1 1 calc R . .
C10 C 0.1500(7) 0.2826(11) 0.1036(7) 0.080(3) Uani 1 1 d . . .
H10A H 0.1521 0.3675 0.1009 0.096 Uiso 1 1 calc R . .
C11 C 0.4527(6) 0.2636(9) 0.4666(7) 0.074(3) Uani 1 1 d . . .
H11A H 0.4260 0.3255 0.4873 0.088 Uiso 1 1 calc R . .
C12 C 0.4565(7) 0.1541(10) 0.5074(6) 0.078(3) Uani 1 1 d . . .
H12A H 0.4328 0.1435 0.5546 0.093 Uiso 1 1 calc R . .
C13 C 0.4951(6) 0.0599(8) 0.4791(5) 0.056(3) Uani 1 1 d . . .
C14 C 0.5315(6) 0.0855(9) 0.4101(6) 0.063(3) Uani 1 1 d . . .
H14A H 0.5599 0.0261 0.3896 0.075 Uiso 1 1 calc R . .
C15 C 0.5258(6) 0.1988(9) 0.3717(5) 0.064(3) Uani 1 1 d . . .
H15A H 0.5507 0.2142 0.3260 0.077 Uiso 1 1 calc R . .
C16 C 0.4089(5) 0.6710(8) 0.3824(5) 0.047(2) Uani 1 1 d . . .
C17 C 0.3693(5) 0.7785(8) 0.4049(5) 0.054(3) Uani 1 1 d . . .
C18 C 0.3629(5) 0.8827(8) 0.3548(5) 0.051(2) Uani 1 1 d . A .
C19 C 0.3257(6) 0.9829(10) 0.3804(7) 0.074(3) Uani 1 1 d . . .
H19A H 0.3214 1.0527 0.3477 0.088 Uiso 1 1 calc R A .
C20 C 0.2952(7) 0.9782(11) 0.4544(6) 0.084(4) Uani 1 1 d . A .
C21 C 0.3007(7) 0.8792(11) 0.5041(6) 0.083(4) Uani 1 1 d . . .
H21A H 0.2819 0.8789 0.5552 0.100 Uiso 1 1 calc R A .
C22 C 0.3349(6) 0.7793(11) 0.4765(6) 0.074(3) Uani 1 1 d . A .
H22A H 0.3350 0.7081 0.5077 0.089 Uiso 1 1 calc R . .
C23 C 0.3930(5) 0.8958(8) 0.2716(6) 0.052(2) Uani 1 1 d . . .
O3W O 0.2323(8) 0.7428(14) 0.2237(11) 0.094(5) Uani 0.50 1 d P . .
O4W O 0.1200(13) -0.320(3) 0.1328(15) 0.189(12) Uani 0.50 1 d P . .
S1 S 0.1203(4) 1.5077(7) 0.3390(3) 0.108(2) Uani 0.610(7) 1 d PDU A 1
O8 O 0.1125(9) 1.4985(19) 0.2513(6) 0.145(9) Uani 0.610(7) 1 d PDU A 1
O9 O 0.0563(7) 1.4966(18) 0.3776(9) 0.125(8) Uani 0.610(7) 1 d PDU . 1
O10 O 0.1605(8) 1.6097(13) 0.3683(9) 0.158(8) Uani 0.610(7) 1 d PD A 1
C24 C 0.2385(10) 1.1823(18) 0.4417(14) 0.082(7) Uani 0.610(7) 1 d PD A 1
C25 C 0.1804(8) 1.1536(16) 0.3920(11) 0.076(6) Uani 0.610(7) 1 d PGD A 1
N4 N 0.1557(12) 1.0346(14) 0.3847(13) 0.138(12) Uani 0.610(7) 1 d PG A 1
C27 C 0.0946(13) 1.0110(16) 0.3385(14) 0.177(15) Uani 0.610(7) 1 d PG A 1
H27A H 0.0780 0.9314 0.3336 0.213 Uiso 0.610(7) 1 calc PR A 1
C28 C 0.0582(9) 1.106(2) 0.2998(11) 0.164(15) Uani 0.610(7) 1 d PGU A 1
H28A H 0.0173 1.0907 0.2689 0.197 Uiso 0.610(7) 1 calc PR A 1
C29 C 0.0829(10) 1.225(2) 0.3071(10) 0.135(12) Uani 0.610(7) 1 d PGU A 1
H29A H 0.0586 1.2893 0.2812 0.162 Uiso 0.610(7) 1 calc PR A 1
C30 C 0.1440(9) 1.2490(13) 0.3532(11) 0.103(11) Uani 0.610(7) 1 d PGD A 1
C31 C 0.1658(10) 1.3664(14) 0.3743(12) 0.078(9) Uani 0.610(7) 1 d PD A 1
C32 C 0.2275(10) 1.391(2) 0.4191(11) 0.086(7) Uani 0.610(7) 1 d PD A 1
H32A H 0.2432 1.4708 0.4237 0.103 Uiso 0.610(7) 1 calc PR A 1
C26 C 0.2663(14) 1.2974(16) 0.4571(18) 0.079(9) Uani 0.610(7) 1 d PDU A 1
H26A H 0.3067 1.3108 0.4895 0.095 Uiso 0.610(7) 1 calc PR A 1
S1B S 0.0432(6) 1.3762(11) 0.2925(6) 0.124(4) Uani 0.390(7) 1 d PDU A 2
O8B O 0.0709(15) 1.454(2) 0.2327(13) 0.145(12) Uani 0.390(7) 1 d PDU A 2
O9B O -0.0031(18) 1.286(3) 0.2579(18) 0.24(2) Uani 0.390(7) 1 d PDU A 2
O10B O 0.0171(13) 1.441(2) 0.3604(13) 0.123(9) Uani 0.390(7) 1 d PDU . 2
C24B C 0.217(2) 1.140(2) 0.431(2) 0.073(13) Uani 0.390(7) 1 d PDU A 2
C25B C 0.222(2) 1.266(2) 0.422(2) 0.101(14) Uani 0.390(7) 1 d PGD A 2
N4B N 0.2756(16) 1.327(4) 0.465(2) 0.17(3) Uani 0.390(7) 1 d PG A 2
C27B C 0.2768(16) 1.455(4) 0.465(2) 0.17(3) Uani 0.390(7) 1 d PG A 2
H27B H 0.3126 1.4957 0.4939 0.203 Uiso 0.390(7) 1 calc PR A 2
C28B C 0.224(2) 1.520(2) 0.423(2) 0.150(18) Uani 0.390(7) 1 d PG A 2
H28B H 0.2252 1.6050 0.4236 0.180 Uiso 0.390(7) 1 calc PR A 2
C29B C 0.1709(15) 1.458(3) 0.381(2) 0.118(14) Uani 0.390(7) 1 d PGU A 2
H29B H 0.1358 1.5022 0.3524 0.142 Uiso 0.390(7) 1 calc PR A 2
C30B C 0.1697(15) 1.331(3) 0.380(2) 0.13(3) Uani 0.390(7) 1 d PGDU A 2
C31B C 0.1113(12) 1.277(2) 0.3422(19) 0.078(13) Uani 0.390(7) 1 d PD A 2
C32B C 0.112(3) 1.150(3) 0.340(3) 0.137(18) Uani 0.390(7) 1 d PDU A 2
H32B H 0.0778 1.1088 0.3087 0.164 Uiso 0.390(7) 1 calc PR A 2
C26B C 0.162(3) 1.084(5) 0.385(4) 0.107(18) Uani 0.390(7) 1 d PDU A 2
H26B H 0.1593 0.9986 0.3855 0.128 Uiso 0.390(7) 1 calc PR A 2
H1WB H 0.581(8) 0.457(9) 0.449(6) 0.128 Uiso 1 1 d D . .
H1WA H 0.610(7) 0.463(11) 0.381(7) 0.128 Uiso 1 1 d D . .
H2WA H 0.043(7) -0.147(12) -0.039(5) 0.128 Uiso 1 1 d D . .
H2WB H 0.035(7) -0.180(16) 0.041(7) 0.128 Uiso 1 1 d 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'
Cd Cd -0.8075 1.2024 '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'
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
O3 Cd1 N3 101.4(3) 2_645 .
O3 Cd1 O1 107.3(2) 2_645 .
N3 Cd1 O1 151.2(3) . .
O3 Cd1 N1 88.9(3) 2_645 .
N3 Cd1 N1 88.3(3) . .
O1 Cd1 N1 90.3(3) . .
O3 Cd1 O1W 85.4(3) 2_645 .
N3 Cd1 O1W 82.5(3) . .
O1 Cd1 O1W 101.4(3) . .
N1 Cd1 O1W 168.0(3) . .
O3 Cd1 O2 161.6(2) 2_645 .
N3 Cd1 O2 96.5(3) . .
O1 Cd1 O2 55.1(2) . .
N1 Cd1 O2 95.9(3) . .
O1W Cd1 O2 92.8(3) . .
O3 Cd1 C16 134.5(3) 2_645 .
N3 Cd1 C16 124.1(3) . .
O1 Cd1 C16 27.3(2) . .
N1 Cd1 C16 92.9(3) . .
O1W Cd1 C16 98.7(3) . .
O2 Cd1 C16 27.8(2) . .
N2 Cd2 N2 180.0(6) . 3
N2 Cd2 O2W 91.4(6) . .
N2 Cd2 O2W 88.6(6) 3 .
N2 Cd2 O2W 88.6(6) . 3
N2 Cd2 O2W 91.4(6) 3 3
O2W Cd2 O2W 180.0(10) . 3
N2 Cd2 O9 91.7(5) . 4_575
N2 Cd2 O9 88.3(5) 3 4_575
O2W Cd2 O9 76.2(7) . 4_575
O2W Cd2 O9 103.8(7) 3 4_575
N2 Cd2 O9 88.3(5) . 2_535
N2 Cd2 O9 91.7(5) 3 2_535
O2W Cd2 O9 103.8(7) . 2_535
O2W Cd2 O9 76.2(7) 3 2_535
O9 Cd2 O9 180.0(11) 4_575 2_535
N2 Cd2 O10B 101.0(7) . 4_575
N2 Cd2 O10B 79.0(7) 3 4_575
O2W Cd2 O10B 98.4(9) . 4_575
O2W Cd2 O10B 81.6(9) 3 4_575
O9 Cd2 O10B 24.4(6) 4_575 4_575
O9 Cd2 O10B 155.6(6) 2_535 4_575
N2 Cd2 O10B 79.0(7) . 2_535
N2 Cd2 O10B 101.0(7) 3 2_535
O2W Cd2 O10B 81.6(9) . 2_535
O2W Cd2 O10B 98.4(9) 3 2_535
O9 Cd2 O10B 155.6(6) 4_575 2_535
O9 Cd2 O10B 24.4(6) 2_535 2_535
O10B Cd2 O10B 180.0(12) 4_575 2_535
N2 Cd2 H2WA 103(4) . .
N2 Cd2 H2WA 77(4) 3 .
O2W Cd2 H2WA 20.3(15) . .
O2W Cd2 H2WA 159.7(15) 3 .
O9 Cd2 H2WA 60(3) 4_575 .
O9 Cd2 H2WA 120(3) 2_535 .
O10B Cd2 H2WA 80(2) 4_575 .
O10B Cd2 H2WA 100(2) 2_535 .
N2 Cd2 H2WB 94(4) . .
N2 Cd2 H2WB 86(4) 3 .
O2W Cd2 H2WB 20.9(6) . .
O2W Cd2 H2WB 159.1(6) 3 .
O9 Cd2 H2WB 96.8(12) 4_575 .
O9 Cd2 H2WB 83.2(12) 2_535 .
O10B Cd2 H2WB 118.1(19) 4_575 .
O10B Cd2 H2WB 61.9(19) 2_535 .
H2WA Cd2 H2WB 38(3) . .
C16 O1 Cd1 95.9(5) . .
C16 O2 Cd1 90.7(5) . .
C23 O3 Cd1 129.2(6) . 2_655
C24 O5 C20 126.7(13) . .
C24 O5 C24B 27.0(12) . .
C20 O5 C24B 115(2) . .
Cd1 O1W H1WB 100(10) . .
Cd1 O1W H1WA 96(10) . .
H1WB O1W H1WA 100(10) . .
Cd2 O2W H2WA 54(10) . .
Cd2 O2W H2WB 70(10) . .
H2WA O2W H2WB 111(10) . .
C5 N1 C1 114.9(9) . .
C5 N1 Cd1 124.3(7) . .
C1 N1 Cd1 120.1(7) . .
C8 N2 C9 117.5(11) . .
C8 N2 Cd2 120.9(10) . .
C9 N2 Cd2 121.5(9) . .
C11 N3 C15 118.2(8) . .
C11 N3 Cd1 123.4(6) . .
C15 N3 Cd1 118.3(6) . .
N1 C1 C2 123.8(11) . .
N1 C1 H1A 118.1 . .
C2 C1 H1A 118.1 . .
C3 C2 C1 119.8(10) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C2 C3 C4 117.9(10) . .
C2 C3 C6 119.9(10) . .
C4 C3 C6 122.1(11) . .
C5 C4 C3 118.1(11) . .
C5 C4 H4A 120.9 . .
C3 C4 H4A 120.9 . .
N1 C5 C4 125.5(10) . .
N1 C5 H5A 117.3 . .
C4 C5 H5A 117.3 . .
C7 C6 C10 117.9(11) . .
C7 C6 C3 120.6(12) . .
C10 C6 C3 121.3(11) . .
C6 C7 C8 118.8(14) . .
C6 C7 H7A 120.6 . .
C8 C7 H7A 120.6 . .
N2 C8 C7 122.9(14) . .
N2 C8 H8A 118.6 . .
C7 C8 H8A 118.6 . .
C10 C9 N2 121.7(12) . .
C10 C9 H9A 119.1 . .
N2 C9 H9A 119.1 . .
C9 C10 C6 121.2(12) . .
C9 C10 H10A 119.4 . .
C6 C10 H10A 119.4 . .
N3 C11 C12 123.3(9) . .
N3 C11 H11A 118.4 . .
C12 C11 H11A 118.4 . .
C11 C12 C13 120.5(9) . .
C11 C12 H12A 119.7 . .
C13 C12 H12A 119.7 . .
C12 C13 C14 115.9(8) . .
C12 C13 C13 124.6(11) . 3_656
C14 C13 C13 119.2(11) . 3_656
C15 C14 C13 120.7(10) . .
C15 C14 H14A 119.6 . .
C13 C14 H14A 119.6 . .
N3 C15 C14 121.2(9) . .
N3 C15 H15A 119.4 . .
C14 C15 H15A 119.4 . .
O1 C16 O2 118.3(8) . .
O1 C16 C17 120.8(8) . .
O2 C16 C17 120.9(8) . .
O1 C16 Cd1 56.8(4) . .
O2 C16 Cd1 61.5(4) . .
C17 C16 Cd1 176.8(6) . .
C22 C17 C18 117.1(9) . .
C22 C17 C16 120.6(9) . .
C18 C17 C16 122.3(8) . .
C19 C18 C17 119.6(8) . .
C19 C18 C23 115.6(8) . .
C17 C18 C23 124.8(8) . .
C20 C19 C18 119.6(10) . .
C20 C19 H19A 120.2 . .
C18 C19 H19A 120.2 . .
C21 C20 C19 122.1(10) . .
C21 C20 O5 116.4(9) . .
C19 C20 O5 121.1(11) . .
C20 C21 C22 117.6(10) . .
C20 C21 H21A 121.2 . .
C22 C21 H21A 121.2 . .
C21 C22 C17 123.7(10) . .
C21 C22 H22A 118.1 . .
C17 C22 H22A 118.1 . .
O4 C23 O3 125.8(9) . .
O4 C23 C18 118.4(9) . .
O3 C23 C18 115.6(9) . .
O8 S1 O10 114.2(7) . .
O8 S1 O9 113.1(6) . .
O10 S1 O9 113.2(6) . .
O8 S1 C31 105.6(11) . .
O10 S1 C31 107.8(10) . .
O9 S1 C31 101.8(11) . .
S1 O9 Cd2 147.1(9) . 2_565
C25 C24 C26 127(2) . .
C25 C24 O5 111.7(16) . .
C26 C24 O5 120.5(15) . .
C24 C25 N4 121.9(15) . .
C24 C25 C30 118.0(15) . .
N4 C25 C30 120.0 . .
C27 N4 C25 120.0 . .
N4 C27 C28 120.0 . .
N4 C27 H27A 120.0 . .
C28 C27 H27A 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28A 120.0 . .
C29 C28 H28A 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29A 120.0 . .
C28 C29 H29A 120.0 . .
C31 C30 C29 122.8(14) . .
C31 C30 C25 116.3(14) . .
C29 C30 C25 120.0 . .
C30 C31 C32 123.0(18) . .
C30 C31 S1 124.2(14) . .
C32 C31 S1 112.6(13) . .
C26 C32 C31 121(2) . .
C26 C32 H32A 119.3 . .
C31 C32 H32A 119.3 . .
C24 C26 C32 113(2) . .
C24 C26 H26A 123.5 . .
C32 C26 H26A 123.5 . .
O8B S1B O9B 113.7(8) . .
O8B S1B O10B 113.5(8) . .
O9B S1B O10B 113.5(8) . .
O8B S1B C31B 110.8(18) . .
O9B S1B C31B 101(2) . .
O10B S1B C31B 103.4(16) . .
S1B O10B Cd2 159.8(19) . 2_565
C25B C24B C26B 116(3) . .
C25B C24B O5 118(2) . .
C26B C24B O5 126(3) . .
N4B C25B C30B 120.0 . .
N4B C25B C24B 119(3) . .
C30B C25B C24B 120(3) . .
C27B N4B C25B 120.0 . .
N4B C27B C28B 120.0 . .
N4B C27B H27B 120.0 . .
C28B C27B H27B 120.0 . .
C29B C28B C27B 120.0 . .
C29B C28B H28B 120.0 . .
C27B C28B H28B 120.0 . .
C28B C29B C30B 120.0 . .
C28B C29B H29B 120.0 . .
C30B C29B H29B 120.0 . .
C31B C30B C29B 116(3) . .
C31B C30B C25B 124(3) . .
C29B C30B C25B 120.0 . .
C30B C31B C32B 115(3) . .
C30B C31B S1B 119(2) . .
C32B C31B S1B 125(3) . .
C26B C32B C31B 121(5) . .
C26B C32B H32B 119.4 . .
C31B C32B H32B 119.4 . .
C32B C26B C24B 122(5) . .
C32B C26B H26B 118.8 . .
C24B C26B H26B 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.231(7) 2_645
Cd1 N3 2.307(8) .
Cd1 O1 2.309(6) .
Cd1 N1 2.339(9) .
Cd1 O1W 2.383(8) .
Cd1 O2 2.414(7) .
Cd1 C16 2.745(9) .
Cd2 N2 2.299(10) .
Cd2 N2 2.299(10) 3
Cd2 O2W 2.31(2) .
Cd2 O2W 2.31(2) 3
Cd2 O9 2.335(12) 4_575
Cd2 O9 2.335(12) 2_535
Cd2 O10B 2.405(16) 4_575
Cd2 O10B 2.405(16) 2_535
Cd2 H2WA 1.94(14) .
Cd2 H2WB 2.17(17) .
O1 C16 1.266(10) .
O2 C16 1.280(10) .
O3 C23 1.265(11) .
O3 Cd1 2.231(7) 2_655
O4 C23 1.236(11) .
O5 C24 1.390(18) .
O5 C20 1.398(13) .
O5 C24B 1.398(19) .
O1W H1WB 0.83(2) .
O1W H1WA 0.83(2) .
O2W H2WA 0.83(2) .
O2W H2WB 0.82(2) .
N1 C5 1.332(14) .
N1 C1 1.353(12) .
N2 C8 1.346(19) .
N2 C9 1.363(16) .
N3 C11 1.324(12) .
N3 C15 1.335(12) .
C1 C2 1.374(15) .
C1 H1A 0.9300 .
C2 C3 1.342(15) .
C2 H2A 0.9300 .
C3 C4 1.413(14) .
C3 C6 1.511(15) .
C4 C5 1.349(15) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.356(16) .
C6 C10 1.409(17) .
C7 C8 1.403(19) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C10 1.341(15) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.368(14) .
C11 H11A 0.9300 .
C12 C13 1.372(13) .
C12 H12A 0.9300 .
C13 C14 1.395(13) .
C13 C13 1.483(18) 3_656
C14 C15 1.389(13) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.465(12) .
C17 C22 1.380(13) .
C17 C18 1.402(12) .
C18 C19 1.393(13) .
C18 C23 1.517(12) .
C19 C20 1.378(14) .
C19 H19A 0.9300 .
C20 C21 1.351(14) .
C21 C22 1.371(14) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
S1 O8 1.427(10) .
S1 O10 1.427(10) .
S1 O9 1.439(9) .
S1 C31 1.854(17) .
O9 Cd2 2.335(12) 2_565
C24 C25 1.385(10) .
C24 C26 1.387(10) .
C25 N4 1.3900 .
C25 C30 1.3900 .
N4 C27 1.3900 .
C27 C28 1.3900 .
C27 H27A 0.9300 .
C28 C29 1.3900 .
C28 H28A 0.9300 .
C29 C30 1.3900 .
C29 H29A 0.9300 .
C30 C31 1.388(10) .
C31 C32 1.392(10) .
C32 C26 1.390(10) .
C32 H32A 0.9300 .
C26 H26A 0.9300 .
S1B O8B 1.428(11) .
S1B O9B 1.430(11) .
S1B O10B 1.433(10) .
S1B C31B 1.855(19) .
O10B Cd2 2.405(16) 2_565
C24B C25B 1.392(10) .
C24B C26B 1.393(10) .
C25B N4B 1.3900 .
C25B C30B 1.3900 .
N4B C27B 1.3900 .
C27B C28B 1.3900 .
C27B H27B 0.9300 .
C28B C29B 1.3900 .
C28B H28B 0.9300 .
C29B C30B 1.3900 .
C29B H29B 0.9300 .
C30B C31B 1.388(10) .
C31B C32B 1.394(10) .
C32B C26B 1.392(10) .
C32B H32B 0.9300 .
C26B H26B 0.9300 .
