##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2015-04-16
_journal_date_accepted     2015-06-10
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2015
_journal_volume     71
_journal_issue      7
_journal_page_first     549
_journal_page_last     553
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229615011298
_journal_coeditor_code     YO3008
_publ_contact_author_name     'Hui-Ting Wang*'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering, Southeast
University, Nanjing 211189, People's Republic of China
;
_publ_contact_author_email     wanghuiting4832@163.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
A one-dimensional CdII coordination polymer constructed from
4-(dimethylamino)pyridinium-1-acetate ligands and thiocyanate coordination
bridges
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Wang, Hui-Ting' .
;
College of Chemistry and Chemical Engineering
Southeast University, Nanjing 211189, People's Republic of China
;
    'Zhou, Lin' .
;
College of Chemistry and Chemical Engineering
Southeast University, Nanjing 211189, People's Republic of China
;
_publ_section_synopsis
;
A new cadmium thiocyanate complex displays two types of CdII atoms in
distorted octahedral coordination environments. Neighbouring Cd atoms are
linked by thiocyanate bridges to form a one-dimensional zigzag chain and a
one-dimensional coordination polymer. Hydrogen-bond interactions are involved
in the formation of the supramolecular network.
;
_database_code_depnum_ccdc_archive     'CCDC 1405920'
_chemical_name_systematic
;\
catena-Poly[1-carboxymethyl-4-(dimethylamino)pyridinium
[cadmium(II)-tri-μ-thiocyanato-\
κ⁴N:S;κ²S:N]
[[[4-(dimethylamino)pyridinium-1-acetate-κ²O,O]cadmium(II)]-\
di-μ-thiocyanato-\
κ²N:S;κ²S:N]]
;
_chemical_name_common     ?
_chemical_formula_moiety
                            'C9 H13 N2 O2 +, C3 Cd N3 S3 -, C11 H12 Cd N4 O2 S2'
_chemical_formula_sum     'C23 H25 Cd2 N9 O4 S5'
_chemical_formula_iupac
                  '(C9 H13 N2 O2) [Cd (N C S)3 ] [Cd (N C S)2 (C 9 H 12 N2 O2)]'
_chemical_formula_weight     876.62
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
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'
_cell_length_a     10.040(2)
_cell_length_b     29.500(6)
_cell_length_c     10.966(2)
_cell_angle_alpha     90.00
_cell_angle_beta     94.58(3)
_cell_angle_gamma     90.00
_cell_volume     3237.9(11)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7320
_cell_measurement_theta_min     3.18
_cell_measurement_theta_max     27.48
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.798
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1736
_exptl_absorpt_coefficient_mu     1.681
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2005)
;
_exptl_absorpt_correction_T_min     0.7298
_exptl_absorpt_correction_T_max     0.7298
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku SCXmini'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     20257
_diffrn_reflns_av_R_equivalents     0.1046
_diffrn_reflns_av_sigmaI/netI     0.1341
_diffrn_reflns_theta_min     3.18
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.986
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -38
_diffrn_reflns_limit_k_max     31
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     3
_diffrn_standards_interval_count     180
_diffrn_standards_interval_time     9
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     7320
_reflns_number_gt     3882
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1534
_refine_ls_R_factor_gt     0.0708
_refine_ls_wR_factor_gt     0.0928
_refine_ls_wR_factor_ref     0.1106
_refine_ls_goodness_of_fit_ref     1.062
_refine_ls_restrained_S_all     1.062
_refine_ls_number_reflns     7320
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0208P)²+1.2625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.585
_refine_diff_density_min     -0.641
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_extinction_coef     0.0819(12)
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'
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cd Cd1 0.51914(5) 0.041738(18) 0.75495(4) 0.04176(17) Uani d . 1 1 . .
    Cd Cd2 0.94922(6) 0.255263(17) 0.56172(4) 0.04225(17) Uani d . 1 1 . .
    S S5 1.1785(2) 0.28037(7) 0.46280(18) 0.0567(6) Uani d . 1 1 . .
    S S3 0.7662(2) 0.30422(7) 0.41403(16) 0.0532(6) Uani d . 1 1 . .
    S S1 0.7043(2) -0.01086(7) 0.67081(17) 0.0544(6) Uani d . 1 1 . .
    S S4 0.9538(2) 0.33571(7) 0.68868(17) 0.0556(6) Uani d . 1 1 . .
    S S2 0.6891(2) 0.06062(7) 0.95530(18) 0.0582(6) Uani d . 1 1 . .
    C C11 0.6415(7) 0.0243(3) 1.0555(7) 0.047(2) Uani d . 1 1 . .
    C C10 0.6493(7) -0.0218(2) 0.5270(7) 0.0409(19) Uani d . 1 1 . .
    O O3 0.9978(5) 0.02235(16) 0.8686(4) 0.0461(13) Uani d . 1 1 . .
    N N5 1.0248(6) 0.09758(18) 0.7348(5) 0.0400(15) Uani d . 1 1 . .
    O O1 0.5522(5) 0.11346(17) 0.6792(5) 0.0615(15) Uani d . 1 1 . .
    N N6 0.8406(6) 0.07528(19) 0.3917(5) 0.0427(15) Uani d . 1 1 . .
    N N3 0.3829(6) 0.0295(2) 0.5737(6) 0.0550(19) Uani d . 1 1 . .
    N N1 0.4138(6) 0.18172(19) 0.5431(5) 0.0423(15) Uani d . 1 1 . .
    C C23 1.1212(7) 0.2791(2) 0.3182(7) 0.0422(19) Uani d . 1 1 . .
    N N7 0.9259(7) 0.19719(19) 0.4235(6) 0.058(2) Uani d . 1 1 . .
    C C21 0.7736(7) 0.2815(2) 0.2773(6) 0.0391(18) Uani d . 1 1 . .
    C C14 0.9012(7) 0.0841(2) 0.5000(6) 0.0329(16) Uani d . 1 1 . .
    C C5 0.3119(7) 0.1592(3) 0.4806(7) 0.055(2) Uani d . 1 1 . .
    H H5 0.2407 0.1491 0.5225 0.066 Uiso calc R 1 1 . .
    C C18 1.0495(7) 0.0544(2) 0.9219(6) 0.0372(17) Uani d . 1 1 . .
    O O2 0.3833(5) 0.11245(18) 0.7918(4) 0.0594(15) Uani d . 1 1 . .
    N N2 0.4255(6) 0.1540(2) 0.1749(6) 0.0503(17) Uani d . 1 1 . .
    N N8 0.7729(6) 0.2325(2) 0.6798(5) 0.0499(17) Uani d . 1 1 . .
    C C22 0.9376(7) 0.3155(2) 0.8274(7) 0.0418(19) Uani d . 1 1 . .
    N N4 0.3894(7) 0.0003(2) 0.8721(6) 0.067(2) Uani d . 1 1 . .
    C C13 1.0352(6) 0.0712(2) 0.5340(6) 0.0360(17) Uani d . 1 1 . .
    H H13 1.0860 0.0582 0.4759 0.043 Uiso calc R 1 1 . .
    C C2 0.5148(7) 0.1921(2) 0.3589(7) 0.0459(19) Uani d . 1 1 . .
    H H2 0.5812 0.2059 0.3173 0.055 Uiso calc R 1 1 . .
    C C3 0.4159(7) 0.1656(2) 0.2934(7) 0.0392(18) Uani d . 1 1 . .
    C C12 1.0906(7) 0.0775(2) 0.6498(6) 0.0407(18) Uani d . 1 1 . .
    H H12 1.1773 0.0675 0.6700 0.049 Uiso calc R 1 1 . .
    C C15 0.8366(7) 0.1062(2) 0.5929(7) 0.0447(19) Uani d . 1 1 . .
    H H15 0.7501 0.1170 0.5756 0.054 Uiso calc R 1 1 . .
    O O4 1.0872(6) 0.05409(16) 1.0398(4) 0.0576(15) Uani d . 1 1 . .
    H H4 1.0718 0.0291 1.0684 0.086 Uiso calc R 1 1 . .
    C C17 1.0794(8) 0.0986(2) 0.8622(6) 0.049(2) Uani d . 1 1 . .
    H H17A 1.0396 0.1234 0.9049 0.059 Uiso calc R 1 1 . .
    H H17B 1.1752 0.1035 0.8661 0.059 Uiso calc R 1 1 . .
    C C20 0.7022(7) 0.0894(3) 0.3592(7) 0.063(2) Uani d . 1 1 . .
    H H20A 0.6456 0.0775 0.4181 0.094 Uiso calc R 1 1 . .
    H H20B 0.6733 0.0780 0.2795 0.094 Uiso calc R 1 1 . .
    H H20C 0.6970 0.1219 0.3588 0.094 Uiso calc R 1 1 . .
    N N9 1.0867(7) 0.2201(2) 0.7154(6) 0.062(2) Uani d . 1 1 . .
    C C16 0.8971(8) 0.1121(2) 0.7060(6) 0.044(2) Uani d . 1 1 . .
    H H16 0.8510 0.1264 0.7654 0.053 Uiso calc R 1 1 . .
    C C7 0.4553(7) 0.1312(3) 0.7228(6) 0.0386(18) Uani d . 1 1 . .
    C C6 0.4211(8) 0.1804(2) 0.6787(6) 0.051(2) Uani d . 1 1 . .
    H H6A 0.3361 0.1896 0.7071 0.061 Uiso calc R 1 1 . .
    H H6B 0.4893 0.2012 0.7122 0.061 Uiso calc R 1 1 . .
    C C1 0.5142(7) 0.1977(2) 0.4827(7) 0.048(2) Uani d . 1 1 . .
    H H1 0.5845 0.2129 0.5253 0.058 Uiso calc R 1 1 . .
    C C8 0.5284(8) 0.1722(3) 0.1015(7) 0.072(3) Uani d . 1 1 . .
    H H8A 0.4951 0.1731 0.0171 0.108 Uiso calc R 1 1 . .
    H H8B 0.6063 0.1533 0.1107 0.108 Uiso calc R 1 1 . .
    H H8C 0.5515 0.2024 0.1288 0.108 Uiso calc R 1 1 . .
    C C9 0.3330(8) 0.1209(3) 0.1148(7) 0.072(3) Uani d . 1 1 . .
    H H9A 0.3432 0.0922 0.1561 0.108 Uiso calc R 1 1 . .
    H H9B 0.3523 0.1173 0.0310 0.108 Uiso calc R 1 1 . .
    H H9C 0.2428 0.1314 0.1179 0.108 Uiso calc R 1 1 . .
    C C19 0.9057(8) 0.0497(2) 0.2990(6) 0.057(2) Uani d . 1 1 . .
    H H19A 0.9856 0.0651 0.2799 0.086 Uiso calc R 1 1 . .
    H H19B 0.8461 0.0471 0.2264 0.086 Uiso calc R 1 1 . .
    H H19C 0.9282 0.0199 0.3297 0.086 Uiso calc R 1 1 . .
    C C4 0.3113(8) 0.1513(3) 0.3615(7) 0.063(2) Uani d . 1 1 . .
    H H4A 0.2394 0.1359 0.3222 0.076 Uiso calc R 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cd1 N4 . 2.260(7) y
    Cd1 O1 . 2.306(5) y
    Cd1 N3 . 2.349(6) y
    Cd1 O2 . 2.542(5) y
    Cd1 S1 . 2.643(2) y
    Cd1 S2 . 2.730(2) y
    Cd2 N7 . 2.287(6) y
    Cd2 N9 . 2.335(6) y
    Cd2 N8 . 2.372(6) y
    Cd2 S5 . 2.724(2) y
    Cd2 S4 . 2.750(2) y
    Cd2 S3 . 2.759(2) y
    S5 C23 . 1.643(8) ?
    S3 C21 . 1.649(7) ?
    S1 C10 . 1.661(8) ?
    S4 C22 . 1.654(8) ?
    S2 C11 . 1.633(8) ?
    C11 N4 3_657 1.138(8) ?
    C10 N3 3_656 1.148(8) ?
    O3 C18 . 1.206(7) ?
    N5 C12 . 1.325(8) ?
    N5 C16 . 1.365(8) ?
    N5 C17 . 1.460(7) ?
    O1 C7 . 1.234(8) ?
    N6 C14 . 1.316(8) ?
    N6 C19 . 1.463(8) ?
    N6 C20 . 1.467(8) ?
    N3 C10 3_656 1.148(8) ?
    N1 C1 . 1.336(8) ?
    N1 C5 . 1.359(8) ?
    N1 C6 . 1.483(8) ?
    C23 N9 4_565 1.153(8) ?
    N7 C22 4_565 1.133(8) ?
    C21 N8 4_565 1.146(8) ?
    C14 C15 . 1.410(8) ?
    C14 C13 . 1.419(8) ?
    C5 C4 . 1.326(9) ?
    C5 H5 . 0.9300 ?
    C18 O4 . 1.318(7) ?
    C18 C17 . 1.502(9) ?
    O2 C7 . 1.220(8) ?
    N2 C3 . 1.354(8) ?
    N2 C8 . 1.462(9) ?
    N2 C9 . 1.468(8) ?
    N8 C21 4_566 1.146(8) ?
    C22 N7 4_566 1.133(8) ?
    N4 C11 3_657 1.138(8) ?
    C13 C12 . 1.357(8) ?
    C13 H13 . 0.9300 ?
    C2 C1 . 1.369(9) ?
    C2 C3 . 1.414(9) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.403(9) ?
    C12 H12 . 0.9300 ?
    C15 C16 . 1.348(9) ?
    C15 H15 . 0.9300 ?
    O4 H4 . 0.8200 ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    C20 H20A . 0.9600 ?
    C20 H20B . 0.9600 ?
    C20 H20C . 0.9600 ?
    N9 C23 4_566 1.153(8) ?
    C16 H16 . 0.9300 ?
    C7 C6 . 1.559(9) ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
    C1 H1 . 0.9300 ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9600 ?
    C19 H19C . 0.9600 ?
    C4 H4A . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N4 Cd1 O1 . . 143.7(2) y
    N4 Cd1 N3 . . 94.3(2) y
    O1 Cd1 N3 . . 85.8(2) y
    N4 Cd1 O2 . . 90.7(2) y
    O1 Cd1 O2 . . 53.04(16) y
    N3 Cd1 O2 . . 88.68(19) y
    N4 Cd1 S1 . . 109.5(2) y
    O1 Cd1 S1 . . 106.72(14) y
    N3 Cd1 S1 . . 89.58(15) y
    O2 Cd1 S1 . . 159.76(13) y
    N4 Cd1 S2 . . 90.27(16) y
    O1 Cd1 S2 . . 90.23(14) ?
    N3 Cd1 S2 . . 175.42(17) y
    O2 Cd1 S2 . . 90.78(12) ?
    S1 Cd1 S2 . . 89.36(7) ?
    N7 Cd2 N9 . . 99.7(2) ?
    N7 Cd2 N8 . . 96.2(2) y
    N9 Cd2 N8 . . 84.5(2) y
    N7 Cd2 S5 . . 89.13(18) ?
    N9 Cd2 S5 . . 86.47(18) y
    N8 Cd2 S5 . . 170.17(14) ?
    N7 Cd2 S4 . . 168.13(16) y
    N9 Cd2 S4 . . 91.89(17) y
    N8 Cd2 S4 . . 87.16(15) ?
    S5 Cd2 S4 . . 89.23(7) ?
    N7 Cd2 S3 . . 88.55(17) y
    N9 Cd2 S3 . . 169.80(17) y
    N8 Cd2 S3 . . 88.70(15) ?
    S5 Cd2 S3 . . 99.69(6) ?
    S4 Cd2 S3 . . 80.14(6) ?
    C23 S5 Cd2 . . 97.8(3) ?
    C21 S3 Cd2 . . 104.2(2) ?
    C10 S1 Cd1 . . 104.9(2) ?
    C22 S4 Cd2 . . 98.9(2) ?
    C11 S2 Cd1 . . 102.1(2) ?
    N4 C11 S2 3_657 . 177.9(7) ?
    N3 C10 S1 3_656 . 177.0(7) ?
    C12 N5 C16 . . 119.3(6) ?
    C12 N5 C17 . . 120.9(6) ?
    C16 N5 C17 . . 119.3(6) ?
    C7 O1 Cd1 . . 96.3(5) ?
    C14 N6 C19 . . 122.0(6) ?
    C14 N6 C20 . . 121.6(6) ?
    C19 N6 C20 . . 116.4(6) ?
    C10 N3 Cd1 3_656 . 160.8(6) ?
    C1 N1 C5 . . 119.3(6) ?
    C1 N1 C6 . . 121.9(6) ?
    C5 N1 C6 . . 117.9(6) ?
    N9 C23 S5 4_565 . 176.1(7) ?
    C22 N7 Cd2 4_565 . 148.3(6) ?
    N8 C21 S3 4_565 . 176.0(7) ?
    N6 C14 C15 . . 122.5(7) ?
    N6 C14 C13 . . 123.0(6) ?
    C15 C14 C13 . . 114.5(6) ?
    C4 C5 N1 . . 121.8(7) ?
    C4 C5 H5 . . 119.1 ?
    N1 C5 H5 . . 119.1 ?
    O3 C18 O4 . . 123.3(7) ?
    O3 C18 C17 . . 124.3(6) ?
    O4 C18 C17 . . 112.4(6) ?
    C7 O2 Cd1 . . 85.5(5) ?
    C3 N2 C8 . . 122.8(6) ?
    C3 N2 C9 . . 120.6(6) ?
    C8 N2 C9 . . 116.6(6) ?
    C21 N8 Cd2 4_566 . 131.5(6) ?
    N7 C22 S4 4_566 . 178.1(7) ?
    C11 N4 Cd1 3_657 . 160.7(7) ?
    C12 C13 C14 . . 121.2(6) ?
    C12 C13 H13 . . 119.4 ?
    C14 C13 H13 . . 119.4 ?
    C1 C2 C3 . . 120.8(7) ?
    C1 C2 H2 . . 119.6 ?
    C3 C2 H2 . . 119.6 ?
    N2 C3 C4 . . 123.3(7) ?
    N2 C3 C2 . . 121.8(7) ?
    C4 C3 C2 . . 114.9(7) ?
    N5 C12 C13 . . 122.0(6) ?
    N5 C12 H12 . . 119.0 ?
    C13 C12 H12 . . 119.0 ?
    C16 C15 C14 . . 121.7(7) ?
    C16 C15 H15 . . 119.2 ?
    C14 C15 H15 . . 119.2 ?
    C18 O4 H4 . . 109.5 ?
    N5 C17 C18 . . 109.0(5) ?
    N5 C17 H17A . . 109.9 ?
    C18 C17 H17A . . 109.9 ?
    N5 C17 H17B . . 109.9 ?
    C18 C17 H17B . . 109.9 ?
    H17A C17 H17B . . 108.3 ?
    N6 C20 H20A . . 109.5 ?
    N6 C20 H20B . . 109.5 ?
    H20A C20 H20B . . 109.5 ?
    N6 C20 H20C . . 109.5 ?
    H20A C20 H20C . . 109.5 ?
    H20B C20 H20C . . 109.5 ?
    C23 N9 Cd2 4_566 . 144.2(6) ?
    C15 C16 N5 . . 121.2(6) ?
    C15 C16 H16 . . 119.4 ?
    N5 C16 H16 . . 119.4 ?
    O2 C7 O1 . . 124.9(8) ?
    O2 C7 C6 . . 119.2(7) ?
    O1 C7 C6 . . 115.8(7) ?
    N1 C6 C7 . . 109.1(5) ?
    N1 C6 H6A . . 109.9 ?
    C7 C6 H6A . . 109.9 ?
    N1 C6 H6B . . 109.9 ?
    C7 C6 H6B . . 109.9 ?
    H6A C6 H6B . . 108.3 ?
    N1 C1 C2 . . 120.8(7) ?
    N1 C1 H1 . . 119.6 ?
    C2 C1 H1 . . 119.6 ?
    N2 C8 H8A . . 109.5 ?
    N2 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    N2 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    N2 C9 H9A . . 109.5 ?
    N2 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    N2 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    N6 C19 H19A . . 109.5 ?
    N6 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    N6 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    C5 C4 C3 . . 121.8(8) ?
    C5 C4 H4A . . 119.1 ?
    C3 C4 H4A . . 119.1 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N7 Cd2 S5 C23 . . . . 47.9(3) ?
    N9 Cd2 S5 C23 . . . . 147.8(3) ?
    N8 Cd2 S5 C23 . . . . 171.3(9) ?
    S4 Cd2 S5 C23 . . . . -120.3(3) ?
    S3 Cd2 S5 C23 . . . . -40.4(3) ?
    N7 Cd2 S3 C21 . . . . -23.2(3) ?
    N9 Cd2 S3 C21 . . . . -167.8(10) ?
    N8 Cd2 S3 C21 . . . . -119.5(3) ?
    S5 Cd2 S3 C21 . . . . 65.7(3) ?
    S4 Cd2 S3 C21 . . . . 153.2(3) ?
    N4 Cd1 S1 C10 . . . . 101.8(3) ?
    O1 Cd1 S1 C10 . . . . -78.1(3) ?
    N3 Cd1 S1 C10 . . . . 7.4(3) ?
    O2 Cd1 S1 C10 . . . . -77.7(4) ?
    S2 Cd1 S1 C10 . . . . -168.2(3) ?
    N7 Cd2 S4 C22 . . . . 149.4(9) ?
    N9 Cd2 S4 C22 . . . . -42.0(3) ?
    N8 Cd2 S4 C22 . . . . 42.4(3) ?
    S5 Cd2 S4 C22 . . . . -128.5(3) ?
    S3 Cd2 S4 C22 . . . . 131.6(3) ?
    N4 Cd1 S2 C11 . . . . 13.5(3) ?
    O1 Cd1 S2 C11 . . . . 157.2(3) ?
    N3 Cd1 S2 C11 . . . . -173(2) ?
    O2 Cd1 S2 C11 . . . . 104.2(3) ?
    S1 Cd1 S2 C11 . . . . -96.1(3) ?
    Cd1 S2 C11 N4 . . . 3_657  -17E1(2)
                                       ?
    Cd1 S1 C10 N3 . . . 3_656 148(13) ?
    N4 Cd1 O1 C7 . . . . -2.9(6) ?
    N3 Cd1 O1 C7 . . . . 88.7(4) ?
    O2 Cd1 O1 C7 . . . . -2.8(4) ?
    S1 Cd1 O1 C7 . . . . 177.0(4) ?
    S2 Cd1 O1 C7 . . . . -93.6(4) ?
    N4 Cd1 N3 C10 . . . 3_656 -136.8(19) ?
    O1 Cd1 N3 C10 . . . 3_656 79.6(19) ?
    O2 Cd1 N3 C10 . . . 3_656 132.6(19) ?
    S1 Cd1 N3 C10 . . . 3_656 -27.2(19) ?
    S2 Cd1 N3 C10 . . . 3_656 49(3) ?
    Cd2 S5 C23 N9 . . . 4_565 158(12) ?
    N9 Cd2 N7 C22 . . . 4_565 -123.0(13) ?
    N8 Cd2 N7 C22 . . . 4_565 151.5(13) ?
    S5 Cd2 N7 C22 . . . 4_565 -36.7(13) ?
    S4 Cd2 N7 C22 . . . 4_565 45.4(19) ?
    S3 Cd2 N7 C22 . . . 4_565 63.0(13) ?
    Cd2 S3 C21 N8 . . . 4_565  18E1(10)
                                       ?
    C19 N6 C14 C15 . . . . -175.8(6) ?
    C20 N6 C14 C15 . . . . 2.1(10) ?
    C19 N6 C14 C13 . . . . 2.5(10) ?
    C20 N6 C14 C13 . . . . -179.6(6) ?
    C1 N1 C5 C4 . . . . 2.3(11) ?
    C6 N1 C5 C4 . . . . -167.0(7) ?
    N4 Cd1 O2 C7 . . . . -177.2(4) ?
    O1 Cd1 O2 C7 . . . . 2.9(4) ?
    N3 Cd1 O2 C7 . . . . -82.9(4) ?
    S1 Cd1 O2 C7 . . . . 2.3(6) ?
    S2 Cd1 O2 C7 . . . . 92.6(4) ?
    N7 Cd2 N8 C21 . . . 4_566 111.1(7) ?
    N9 Cd2 N8 C21 . . . 4_566 11.8(7) ?
    S5 Cd2 N8 C21 . . . 4_566 -11.7(15) ?
    S4 Cd2 N8 C21 . . . 4_566 -80.3(7) ?
    S3 Cd2 N8 C21 . . . 4_566 -160.5(7) ?
    Cd2 S4 C22 N7 . . . 4_566  -17E1(2)
                                       ?
    O1 Cd1 N4 C11 . . . 3_657 -132(2) ?
    N3 Cd1 N4 C11 . . . 3_657 139(2) ?
    O2 Cd1 N4 C11 . . . 3_657 -132(2) ?
    S1 Cd1 N4 C11 . . . 3_657 48(2) ?
    S2 Cd1 N4 C11 . . . 3_657 -41(2) ?
    N6 C14 C13 C12 . . . . -174.4(6) ?
    C15 C14 C13 C12 . . . . 4.1(9) ?
    C8 N2 C3 C4 . . . . 174.5(7) ?
    C9 N2 C3 C4 . . . . -7.2(10) ?
    C8 N2 C3 C2 . . . . -7.8(10) ?
    C9 N2 C3 C2 . . . . 170.5(7) ?
    C1 C2 C3 N2 . . . . -170.0(7) ?
    C1 C2 C3 C4 . . . . 7.9(10) ?
    C16 N5 C12 C13 . . . . 0.5(10) ?
    C17 N5 C12 C13 . . . . 171.8(6) ?
    C14 C13 C12 N5 . . . . -2.8(10) ?
    N6 C14 C15 C16 . . . . 175.2(6) ?
    C13 C14 C15 C16 . . . . -3.2(10) ?
    C12 N5 C17 C18 . . . . -81.4(8) ?
    C16 N5 C17 C18 . . . . 89.9(7) ?
    O3 C18 C17 N5 . . . . 5.2(10) ?
    O4 C18 C17 N5 . . . . -175.2(6) ?
    N7 Cd2 N9 C23 . . . 4_566 -157.5(11) ?
    N8 Cd2 N9 C23 . . . 4_566 -62.1(11) ?
    S5 Cd2 N9 C23 . . . 4_566 114.0(11) ?
    S4 Cd2 N9 C23 . . . 4_566 24.9(11) ?
    S3 Cd2 N9 C23 . . . 4_566 -14(2) ?
    C14 C15 C16 N5 . . . . 1.1(11) ?
    C12 N5 C16 C15 . . . . 0.4(10) ?
    C17 N5 C16 C15 . . . . -171.1(6) ?
    Cd1 O2 C7 O1 . . . . -5.2(7) ?
    Cd1 O2 C7 C6 . . . . 171.3(6) ?
    Cd1 O1 C7 O2 . . . . 5.8(8) ?
    Cd1 O1 C7 C6 . . . . -170.9(5) ?
    C1 N1 C6 C7 . . . . -101.0(8) ?
    C5 N1 C6 C7 . . . . 68.0(8) ?
    O2 C7 C6 N1 . . . . -126.4(7) ?
    O1 C7 C6 N1 . . . . 50.4(8) ?
    C5 N1 C1 C2 . . . . 0.6(10) ?
    C6 N1 C1 C2 . . . . 169.5(6) ?
    C3 C2 C1 N1 . . . . -5.9(11) ?
    N1 C5 C4 C3 . . . . 0.2(13) ?
    N2 C3 C4 C5 . . . . 172.7(8) ?
    C2 C3 C4 C5 . . . . -5.2(11) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O4 H4 O3 3_757 0.82 1.83 2.638(6) 168.2
    C16 H16 S3 4_566 0.93 2.79 3.674(7) 159.0
    C17 H17B O2 1_655 0.97 2.32 3.233(9) 157.0
    C1 H1 N8 . 0.93 2.50 3.403(9) 162.5
    C15 H15 O1 . 0.93 2.37 3.088(9) 133.9
