##############################################################################
#                                                                            #
# 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_global
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_journal_date_recd_electronic     2019-02-01
_journal_date_accepted     2019-03-18
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2019
_journal_volume     75
_journal_issue      4
_journal_page_first     443
_journal_page_last     450
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229619003747
_journal_coeditor_code     YP3177
_publ_contact_author_name     'Guoxia Jin'
_publ_contact_author_address
;
College of Chemistry, Chemical Engineering and Materials Science, Collaborative
Innovation Center of Functionalized Probes for Chemical Imaging in
Universities of Shandong, Key Laboratory of Molecular and Nano Probes,
Ministry of Education, Shandong Provincial Key Laboratory of Clean Production
of Fine Chemicals, Shandong Normal University, Jinan 250014, P. R. China
;
_publ_contact_author_email     'guoxiajin@sdnu.edu.cn'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
The effect of the coordination orientation of N atoms on polymeric structures:
synthesis and characterization of one- and two-dimensional CuII coordination
polymers based on
4-amino-3-(pyridin-2-yl)-5-[(pyridin-3-ylmethyl)sulfanyl]-1,2,4-triazole
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Zhu, Guiying' .
;\
College of Chemistry
Chemical Engineering and Materials Science
Collaborative Innovation Center of Functionalized Probes for Chemical \
Imaging in Universities of Shandong
Key Laboratory of Molecular and Nano Probes
Ministry of Education
Shandong Provincial Key Laboratory of Clean Production of Fine Chemicals
Shandong Normal University
Jinan 250014
People's Republic of China
;
    'Lu, Yang' .
;\
College of Chemistry
Chemical Engineering and Materials Science
Collaborative Innovation Center of Functionalized Probes for Chemical \
Imaging in Universities of Shandong
Key Laboratory of Molecular and Nano Probes
Ministry of Education
Shandong Provincial Key Laboratory of Clean Production of Fine Chemicals
Shandong Normal University
Jinan 250014
People's Republic of China
;
    'Jin, Guoxia' .
;\
College of Chemistry
Chemical Engineering and Materials Science
Collaborative Innovation Center of Functionalized Probes for Chemical \
Imaging in Universities of Shandong
Key Laboratory of Molecular and Nano Probes
Ministry of Education
Shandong Provincial Key Laboratory of Clean Production of Fine Chemicals
Shandong Normal University
Jinan 250014
People's Republic of China
;
    'Ji, Xuan' .
;\
College of Chemistry
Chemical Engineering and Materials Science
Collaborative Innovation Center of Functionalized Probes for Chemical \
Imaging in Universities of Shandong
Key Laboratory of Molecular and Nano Probes
Ministry of Education
Shandong Provincial Key Laboratory of Clean Production of Fine Chemicals
Shandong Normal University
Jinan 250014
People's Republic of China
;
    'Ma, Jianping' .
;\
College of Chemistry
Chemical Engineering and Materials Science
Collaborative Innovation Center of Functionalized Probes for Chemical \
Imaging in Universities of Shandong
Key Laboratory of Molecular and Nano Probes
Ministry of Education
Shandong Provincial Key Laboratory of Clean Production of Fine Chemicals
Shandong Normal University
Jinan 250014
People's Republic of China
;
_publ_section_synopsis
;
The coordination orientation of heteroatoms on the ligands has a great
influence on the polymeric structures. Moreover, the selection of different
counter-anions, together with the inclusion of different guest solvent
molecules, would also have a great effect on the hydrogen-bonding systems in
the crystal structures.
;
data_exp_2488
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_systematic
;\
Poly[[bis{μ₂-4-amino-3-(pyridin-2-yl)-5-[(pyridin-3-ylmethyl)sulfanyl]-\
1,2,4-triazole}copper(II)] bis(methanesulfonate) tetrahydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H24 Cu1 N12 S2 2+, 2(C H3 O3 S -), 4(H2 O)'
_chemical_formula_sum     'C28 H38 Cu N12 O10 S4'
_chemical_formula_iupac     '[Cu (C13 H12 N5 S1)2] (C H3 S O3)2, 4H2 O'
_chemical_formula_weight     894.48
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/c'
_space_group_name_Hall     '-P 2ybc'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
    1 'x, y, z'
    2 '-x, y+1/2, -z+1/2'
    3 '-x, -y, -z'
    4 'x, -y-1/2, z-1/2'
_cell_length_a     9.1819(4)
_cell_length_b     18.0782(7)
_cell_length_c     11.7932(5)
_cell_angle_alpha     90.00
_cell_angle_beta     102.977(4)
_cell_angle_gamma     90.00
_cell_volume     1907.58(14)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2984
_cell_measurement_theta_min     4.5650
_cell_measurement_theta_max     71.1040
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     'clear pale blue'
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.09
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.557
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     926
_exptl_absorpt_coefficient_mu     3.461
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_absorpt_correction_T_min     0.91262
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_source     'micro-focus sealed X-ray tube'
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     mirror
_diffrn_measurement_device_type
           'Rigaku OD SuperNova Dual source diffractometer with an Eos detector'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector     'CCD plate'
_diffrn_detector_area_resol_mean     16.0793
_diffrn_reflns_number     6493
_diffrn_reflns_av_R_equivalents     0.0302
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_theta_min     4.56
_diffrn_reflns_theta_max     67.06
_diffrn_reflns_theta_full     67.04
_diffrn_measured_fraction_theta_max     0.9666
_diffrn_measured_fraction_theta_full     0.9909
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_diffrn_radiation_probe     x-ray
_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 > 2sigma(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.
X-ray intensity data of 1--3 were
measured separately at 293(2), 293(2) and 150(10) K on a
Bruker SMART APEX CCD-based diffractometer equipped with a Cu-Kα radiation
(λ = 1.54184 Å) for 1 and 3, and Mo-Kα radiation (λ =
0.71073 Å) for 2 by using phi and omega scan mode. For compound
1, a total of 6493 reflections were collected in the range of
4.56<=θ<=67.04°, of which 3379 were unique with Rint = 0.0302 and 2735
observed reflections with I > 2σ(I) were used in structure solution.
All calculations were carried out with OLEX2.
The structures were solved by direct methods and refined on F2 by
full-matrix least-squares techniques. All
non-hydrogen atoms were refined with anisotropic displacement parameters.
;
_reflns_number_total     3379
_reflns_number_gt     2735
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0557
_refine_ls_R_factor_gt     0.0422
_refine_ls_wR_factor_gt     0.1276
_refine_ls_wR_factor_ref     0.1433
_refine_ls_goodness_of_fit_ref     1.119
_refine_ls_restrained_S_all     1.119
_refine_ls_number_reflns     3379
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0876P)²+0.1736P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.409
_refine_diff_density_min     -0.442
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         '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' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' -1.9646 0.5888
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.3331 0.5567
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al.,  2011)
;
_computing_structure_refinement
;
SHEXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
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
    C C1 0.2992(4) -0.11847(17) 0.5508(3) 0.0372(8) Uani d . 1 1 . .
    H H1 0.2327 -0.1560 0.5200 0.045 Uiso calc R 1 1 . .
    C C2 0.4493(4) -0.13536(19) 0.5855(3) 0.0426(8) Uani d . 1 1 . .
    H H2 0.4830 -0.1833 0.5787 0.051 Uiso calc R 1 1 . .
    C C3 0.5478(4) -0.08003(19) 0.6304(3) 0.0408(8) Uani d . 1 1 . .
    H H3 0.6496 -0.0901 0.6530 0.049 Uiso calc R 1 1 . .
    C C4 0.4956(4) -0.00942(17) 0.6420(3) 0.0337(7) Uani d . 1 1 . .
    H H4 0.5603 0.0286 0.6736 0.040 Uiso calc R 1 1 . .
    C C5 0.3428(3) 0.00278(15) 0.6046(3) 0.0250(6) Uani d . 1 1 . .
    C C6 0.2726(3) 0.07532(15) 0.6083(2) 0.0234(6) Uani d . 1 1 . .
    C C7 0.2185(3) 0.18983(16) 0.6331(3) 0.0287(6) Uani d . 1 1 . .
    C C8 0.0584(4) 0.31482(17) 0.6426(3) 0.0355(7) Uani d . 1 1 . .
    H H8A 0.0205 0.3135 0.5589 0.043 Uiso calc R 1 1 . .
    H H8B -0.0063 0.2851 0.6789 0.043 Uiso calc R 1 1 . .
    C C9 0.0652(3) 0.39288(17) 0.6865(3) 0.0296(7) Uani d . 1 1 . .
    C C10 0.1112(4) 0.45039(18) 0.6244(3) 0.0365(7) Uani d . 1 1 . .
    H H10 0.1347 0.4413 0.5529 0.044 Uiso calc R 1 1 . .
    C C11 0.1215(4) 0.52103(19) 0.6699(3) 0.0388(8) Uani d . 1 1 . .
    H H11 0.1527 0.5601 0.6297 0.047 Uiso calc R 1 1 . .
    C C12 0.0852(4) 0.53288(17) 0.7756(3) 0.0309(7) Uani d . 1 1 . .
    H H12 0.0917 0.5806 0.8057 0.037 Uiso calc R 1 1 . .
    C C13 0.0313(3) 0.40940(16) 0.7918(3) 0.0285(6) Uani d . 1 1 . .
    H H13 0.0006 0.3712 0.8337 0.034 Uiso calc R 1 1 . .
    C C14 0.3889(8) 0.5824(3) 0.3991(5) 0.103(2) Uani d . 1 1 . .
    H H14A 0.3050 0.5766 0.3344 0.154 Uiso calc R 1 1 . .
    H H14B 0.3871 0.5441 0.4551 0.154 Uiso calc R 1 1 . .
    H H14C 0.4799 0.5792 0.3722 0.154 Uiso calc R 1 1 . .
    Cu Cu1 0.0000 0.0000 0.5000 0.0222(2) Uani d S 1 2 . .
    N N1 0.2455(3) -0.05047(13) 0.5594(2) 0.0292(6) Uani d . 1 1 . .
    N N2 0.1291(3) 0.08548(13) 0.5658(2) 0.0235(5) Uani d . 1 1 . .
    N N3 0.0918(3) 0.15853(13) 0.5798(2) 0.0287(6) Uani d . 1 1 . .
    N N4 0.3334(3) 0.14049(13) 0.6507(2) 0.0268(5) Uani d . 1 1 . .
    N N5 0.4854(3) 0.15295(16) 0.7073(3) 0.0427(7) Uani d . 1 1 . .
    H H5A 0.5196 0.1927 0.6662 0.064 Uiso d R 1 1 . .
    H H5B 0.4747 0.1671 0.7790 0.064 Uiso d R 1 1 . .
    N N6 0.0405(3) 0.47795(13) 0.8369(2) 0.0266(5) Uani d . 1 1 . .
    O O1 0.2588(3) 0.6622(2) 0.5223(3) 0.0717(9) Uani d . 1 1 . .
    O O2 0.3502(4) 0.7212(2) 0.3702(3) 0.0876(12) Uani d . 1 1 . .
    O O3 0.5205(3) 0.6812(2) 0.5425(3) 0.0728(9) Uani d . 1 1 . .
    O O4 0.1204(4) 0.7194(2) 0.6872(3) 0.0953(13) Uani d . 1 1 . .
    H H4A 0.1744 0.7104 0.6390 0.143 Uiso d R 1 1 . .
    H H4B 0.1849 0.7446 0.7345 0.143 Uiso d R 1 1 . .
    O O5 0.8265(4) 0.6332(2) 0.6211(3) 0.0949(13) Uani d . 1 1 . .
    H H5C 0.8606 0.6761 0.6132 0.142 Uiso d R 1 1 . .
    H H5D 0.7336 0.6274 0.5926 0.142 Uiso d R 1 1 . .
    S S1 0.24915(9) 0.28024(4) 0.68101(8) 0.0426(3) Uani d . 1 1 . .
    S S2 0.37890(10) 0.66810(5) 0.46314(8) 0.0420(3) Uani d . 1 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    C1 H1 . 0.9300 ?
    C1 C2 . 1.381(5) ?
    C1 N1 . 1.337(4) ?
    C2 H2 . 0.9300 ?
    C2 C3 . 1.373(5) ?
    C3 H3 . 0.9300 ?
    C3 C4 . 1.381(5) ?
    C4 H4 . 0.9300 ?
    C4 C5 . 1.390(4) ?
    C5 C6 . 1.466(4) ?
    C5 N1 . 1.340(4) ?
    C6 N2 . 1.313(4) ?
    C6 N4 . 1.351(4) ?
    C7 N3 . 1.318(4) ?
    C7 N4 . 1.362(4) ?
    C7 S1 . 1.732(3) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C8 C9 . 1.500(4) ?
    C8 S1 . 1.818(3) ?
    C9 C10 . 1.391(5) ?
    C9 C13 . 1.379(4) ?
    C10 H10 . 0.9300 ?
    C10 C11 . 1.380(5) ?
    C11 H11 . 0.9300 ?
    C11 C12 . 1.378(4) ?
    C12 H12 . 0.9300 ?
    C12 N6 . 1.346(4) ?
    C13 H13 . 0.9300 ?
    C13 N6 . 1.344(4) ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 0.9600 ?
    C14 S2 . 1.735(5) ?
    Cu1 N1 3_556 2.386(3) ?
    Cu1 N1 . 2.386(3) y
    Cu1 N2 . 1.996(2) y
    Cu1 N2 3_556 1.996(2) ?
    Cu1 N6 2_546 2.078(2) ?
    Cu1 N6 4_565 2.078(2) y
    N2 N3 . 1.383(3) ?
    N4 N5 . 1.424(4) ?
    N5 H5A . 0.9582 ?
    N5 H5B . 0.9099 ?
    N6 Cu1 2_556 2.078(2) ?
    O1 S2 . 1.435(3) ?
    O2 S2 . 1.436(3) ?
    O3 S2 . 1.441(3) ?
    O4 H4A . 0.8499 ?
    O4 H4B . 0.8498 ?
    O5 H5C . 0.8500 ?
    O5 H5D . 0.8501 ?
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
    C2 C1 H1 . . 118.6 ?
    N1 C1 H1 . . 118.6 ?
    N1 C1 C2 . . 122.8(3) ?
    C1 C2 H2 . . 120.6 ?
    C3 C2 C1 . . 118.7(3) ?
    C3 C2 H2 . . 120.6 ?
    C2 C3 H3 . . 120.1 ?
    C2 C3 C4 . . 119.9(3) ?
    C4 C3 H3 . . 120.1 ?
    C3 C4 H4 . . 121.2 ?
    C3 C4 C5 . . 117.6(3) ?
    C5 C4 H4 . . 121.2 ?
    C4 C5 C6 . . 123.5(3) ?
    N1 C5 C4 . . 123.2(3) ?
    N1 C5 C6 . . 113.3(3) ?
    N2 C6 C5 . . 121.6(3) ?
    N2 C6 N4 . . 108.4(2) ?
    N4 C6 C5 . . 130.0(3) ?
    N3 C7 N4 . . 111.2(2) ?
    N3 C7 S1 . . 128.5(2) ?
    N4 C7 S1 . . 120.3(2) ?
    H8A C8 H8B . . 108.7 ?
    C9 C8 H8A . . 110.5 ?
    C9 C8 H8B . . 110.5 ?
    C9 C8 S1 . . 106.0(2) ?
    S1 C8 H8A . . 110.5 ?
    S1 C8 H8B . . 110.5 ?
    C10 C9 C8 . . 121.0(3) ?
    C13 C9 C8 . . 121.0(3) ?
    C13 C9 C10 . . 118.0(3) ?
    C9 C10 H10 . . 120.4 ?
    C11 C10 C9 . . 119.3(3) ?
    C11 C10 H10 . . 120.4 ?
    C10 C11 H11 . . 120.5 ?
    C12 C11 C10 . . 119.1(3) ?
    C12 C11 H11 . . 120.5 ?
    C11 C12 H12 . . 118.8 ?
    N6 C12 C11 . . 122.5(3) ?
    N6 C12 H12 . . 118.8 ?
    C9 C13 H13 . . 118.3 ?
    N6 C13 C9 . . 123.3(3) ?
    N6 C13 H13 . . 118.3 ?
    H14A C14 H14B . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    S2 C14 H14A . . 109.5 ?
    S2 C14 H14B . . 109.5 ?
    S2 C14 H14C . . 109.5 ?
    N1 Cu1 N1 . 3_556 180.00(6) ?
    N2 Cu1 N1 3_556 3_556 75.08(9) ?
    N2 Cu1 N1 . 3_556 104.92(9) ?
    N2 Cu1 N1 3_556 . 104.92(9) y
    N2 Cu1 N1 . . 75.08(9) y
    N2 Cu1 N2 3_556 . 180.00(8) ?
    N2 Cu1 N6 3_556 4_565 90.15(9) ?
    N2 Cu1 N6 . 4_565 89.85(9) y
    N2 Cu1 N6 3_556 2_546 89.85(9) ?
    N2 Cu1 N6 . 2_546 90.15(9) y
    N6 Cu1 N1 4_565 . 89.50(9) ?
    N6 Cu1 N1 2_546 . 90.50(9) y
    N6 Cu1 N1 2_546 3_556 89.50(9) ?
    N6 Cu1 N1 4_565 3_556 90.50(9) ?
    N6 Cu1 N6 2_546 4_565 180.0 y
    C1 N1 C5 . . 117.8(3) ?
    C1 N1 Cu1 . . 132.0(2) ?
    C5 N1 Cu1 . . 110.11(18) ?
    C6 N2 Cu1 . . 119.83(19) ?
    C6 N2 N3 . . 110.0(2) ?
    N3 N2 Cu1 . . 130.12(18) ?
    C7 N3 N2 . . 104.5(2) ?
    C6 N4 C7 . . 105.9(2) ?
    C6 N4 N5 . . 126.3(2) ?
    C7 N4 N5 . . 127.8(2) ?
    N4 N5 H5A . . 106.2 ?
    N4 N5 H5B . . 100.4 ?
    H5A N5 H5B . . 112.0 ?
    C12 N6 Cu1 . 2_556 119.7(2) ?
    C13 N6 C12 . . 117.8(3) ?
    C13 N6 Cu1 . 2_556 122.4(2) ?
    H4A O4 H4B . . 96.7 ?
    H5C O5 H5D . . 115.6 ?
    C7 S1 C8 . . 99.56(15) ?
    O1 S2 C14 . . 105.5(3) ?
    O1 S2 O2 . . 113.0(2) ?
    O1 S2 O3 . . 112.1(2) ?
    O2 S2 C14 . . 106.5(3) ?
    O2 S2 O3 . . 111.7(2) ?
    O3 S2 C14 . . 107.5(3) ?
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
    C1 C2 C3 C4 . . . . 1.2(5) ?
    C2 C1 N1 C5 . . . . -0.4(5) ?
    C2 C1 N1 Cu1 . . . . 176.2(2) ?
    C2 C3 C4 C5 . . . . -1.3(5) ?
    C3 C4 C5 C6 . . . . -178.1(3) ?
    C3 C4 C5 N1 . . . . 0.6(5) ?
    C4 C5 C6 N2 . . . . 175.9(3) ?
    C4 C5 C6 N4 . . . . -3.6(5) ?
    C4 C5 N1 C1 . . . . 0.3(4) ?
    C4 C5 N1 Cu1 . . . . -177.0(2) ?
    C5 C6 N2 Cu1 . . . . 2.5(4) ?
    C5 C6 N2 N3 . . . . -179.8(2) ?
    C5 C6 N4 C7 . . . . -179.5(3) ?
    C5 C6 N4 N5 . . . . -2.3(5) ?
    C6 C5 N1 C1 . . . . 179.1(3) ?
    C6 C5 N1 Cu1 . . . . 1.7(3) ?
    C6 N2 N3 C7 . . . . -0.7(3) ?
    C8 C9 C10 C11 . . . . -177.5(3) ?
    C8 C9 C13 N6 . . . . 177.6(3) ?
    C9 C8 S1 C7 . . . . 176.4(2) ?
    C9 C10 C11 C12 . . . . -0.4(5) ?
    C9 C13 N6 C12 . . . . 0.0(4) ?
    C9 C13 N6 Cu1 . . . 2_556 -176.5(2) ?
    C10 C9 C13 N6 . . . . 0.0(5) ?
    C10 C11 C12 N6 . . . . 0.4(5) ?
    C11 C12 N6 C13 . . . . -0.2(5) ?
    C11 C12 N6 Cu1 . . . 2_556 176.4(2) ?
    C13 C9 C10 C11 . . . . 0.2(5) ?
    Cu1 N2 N3 C7 . . . . 176.7(2) ?
    N1 C1 C2 C3 . . . . -0.3(5) ?
    N1 C5 C6 N2 . . . . -2.8(4) ?
    N1 C5 C6 N4 . . . . 177.6(3) ?
    N1 Cu1 N1 C1 3_556 . . . 9.8(7) ?
    N1 Cu1 N1 C5 3_556 . . . -173.4(6) ?
    N1 Cu1 N2 C6 . . . . -1.0(2) ?
    N1 Cu1 N2 C6 3_556 . . . 179.0(2) ?
    N1 Cu1 N2 N3 3_556 . . . 1.7(2) ?
    N1 Cu1 N2 N3 . . . . -178.3(2) ?
    N2 C6 N4 C7 . . . . 0.9(3) ?
    N2 C6 N4 N5 . . . . 178.1(3) ?
    N2 Cu1 N1 C1 3_556 . . . 2.6(3) ?
    N2 Cu1 N1 C1 . . . . -177.4(3) ?
    N2 Cu1 N1 C5 . . . . -0.50(18) ?
    N2 Cu1 N1 C5 3_556 . . . 179.50(18) ?
    N2 Cu1 N2 C6 3_556 . . . -78(15) ?
    N2 Cu1 N2 N3 3_556 . . . 105(15) ?
    N3 C7 N4 C6 . . . . -1.5(3) ?
    N3 C7 N4 N5 . . . . -178.5(3) ?
    N3 C7 S1 C8 . . . . 2.6(3) ?
    N4 C6 N2 Cu1 . . . . -177.88(17) ?
    N4 C6 N2 N3 . . . . -0.1(3) ?
    N4 C7 N3 N2 . . . . 1.3(3) ?
    N4 C7 S1 C8 . . . . -176.2(3) ?
    N6 Cu1 N1 C1 4_565 . . . -87.4(3) ?
    N6 Cu1 N1 C1 2_546 . . . 92.6(3) ?
    N6 Cu1 N1 C5 2_546 . . . -90.5(2) ?
    N6 Cu1 N1 C5 4_565 . . . 89.5(2) ?
    N6 Cu1 N2 C6 2_546 . . . 89.5(2) ?
    N6 Cu1 N2 C6 4_565 . . . -90.5(2) ?
    N6 Cu1 N2 N3 4_565 . . . 92.2(2) ?
    N6 Cu1 N2 N3 2_546 . . . -87.8(2) ?
    S1 C7 N3 N2 . . . . -177.5(2) ?
    S1 C7 N4 C6 . . . . 177.5(2) ?
    S1 C7 N4 N5 . . . . 0.5(4) ?
    S1 C8 C9 C10 . . . . 80.0(3) ?
    S1 C8 C9 C13 . . . . -97.5(3) ?
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
    N5 H5A O2 3_666 0.96 2.07 2.985(5) 160.2
    N5 H5B O3 2_646 0.91 2.11 3.007(5) 168.0
    O4 H4A O1 . 0.85 1.93 2.752(4) 161.9
    O4 H4B O2 4_576 0.85 2.04 2.867(5) 164.8
    O5 H5C O4 1_655 0.85 2.48 3.062(6) 126.9
    O5 H5D O3 . 0.85 2.15 2.887(5) 145.6
data_exp_2623
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_systematic
;\
catena-Poly[[copper(II)-bis{μ₂-4-amino-3-(pyridin-2-yl)-5-[(pyridin-\
4-ylmethyl)sulfanyl]-1,2,4-triazole}] bis(perchlorate) monohydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H24 Cu N12 S2 2+, 2(Cl O4 -), H2 O'
_chemical_formula_sum     'C26 H26 Cl2 Cu N12 O9 S2'
_chemical_formula_iupac     '[Cu (C13 H12 N5 S1)2] (Cl O4)2, H2 O'
_chemical_formula_weight     849.15
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
    1 'x, y, z'
    2 '-x+1/2, y+1/2, -z+1/2'
    3 '-x, -y, -z'
    4 'x-1/2, -y-1/2, z-1/2'
_cell_length_a     9.6589(3)
_cell_length_b     23.1463(5)
_cell_length_c     15.5643(4)
_cell_angle_alpha     90.00
_cell_angle_beta     104.305(3)
_cell_angle_gamma     90.00
_cell_volume     3371.79(15)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4224
_cell_measurement_theta_min     4.8020
_cell_measurement_theta_max     70.9630
_cell_measurement_temperature     150.00(10)
_exptl_crystal_description     needle
_exptl_crystal_colour     'clear light green'
_exptl_crystal_size_max     0.34
_exptl_crystal_size_mid     0.08
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.673
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1732
_exptl_absorpt_coefficient_mu     4.159
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_absorpt_correction_T_min     0.50609
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details     ?
_diffrn_ambient_temperature     150.00(10)
_diffrn_source     'micro-focus sealed X-ray tube'
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     mirror
_diffrn_measurement_device_type
           'Rigaku OD SuperNova Dual source diffractometer with an Eos detector'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector     'CCD plate'
_diffrn_detector_area_resol_mean     16.0793
_diffrn_reflns_number     12396
_diffrn_reflns_av_R_equivalents     0.0286
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_theta_min     3.82
_diffrn_reflns_theta_max     67.07
_diffrn_reflns_theta_full     67.05
_diffrn_measured_fraction_theta_max     0.9764
_diffrn_measured_fraction_theta_full     0.9961
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -24
_diffrn_reflns_limit_k_max     27
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_diffrn_radiation_probe     x-ray
_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 > 2sigma(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.
 X-ray intensity data of 1--3 were
measured separately at 293(2), 293(2) and 150(10) K on a
Bruker SMART APEX CCD-based diffractometer equipped with a Cu-Kα radiation
(λ = 1.54184 Å) for 1 and 3, and Mo-Kα radiation (λ =
0.71073 Å) for 2 by using phi and omega scan mode. For
compound 3, a total of 12396 reflections were collected in the range of
3.82<=θ<=67,07°, of which 6016 were unique with Rint = 0.0286 and 4595
observed reflections with I > 2σ(I) were used in structure solution.
All calculations were carried out with OLEX2.
The structures were solved by direct methods and refined on F2 by
full-matrix least-squares techniques. All
non-hydrogen atoms were refined with anisotropic displacement parameters.
;
_reflns_number_total     6016
_reflns_number_gt     4595
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0770
_refine_ls_R_factor_gt     0.0613
_refine_ls_wR_factor_gt     0.1657
_refine_ls_wR_factor_ref     0.1821
_refine_ls_goodness_of_fit_ref     1.029
_refine_ls_restrained_S_all     1.029
_refine_ls_number_reflns     6016
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.1015P)²+6.6350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.320
_refine_diff_density_min     -0.938
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         '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' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.3331 0.5567
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' -1.9646 0.5888
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.3639 0.7018
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_computing_structure_refinement
;
SHEXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
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
    C C1 0.2006(4) 0.18264(18) 0.6594(3) 0.0270(9) Uani d . 1 1 . .
    H H1 0.1509 0.2166 0.6627 0.032 Uiso calc R 1 1 . .
    C C2 0.1264(5) 0.13495(18) 0.6174(3) 0.0301(9) Uani d . 1 1 . .
    H H2 0.0282 0.1369 0.5938 0.036 Uiso calc R 1 1 . .
    C C3 0.1990(5) 0.08511(18) 0.6111(3) 0.0311(10) Uani d . 1 1 . .
    H H3 0.1506 0.0530 0.5826 0.037 Uiso calc R 1 1 . .
    C C4 0.3463(5) 0.08262(17) 0.6475(3) 0.0283(9) Uani d . 1 1 . .
    H H4 0.3979 0.0492 0.6438 0.034 Uiso calc R 1 1 . .
    C C5 0.4129(4) 0.13156(16) 0.6891(2) 0.0210(8) Uani d . 1 1 . .
    C C6 0.5656(4) 0.13822(16) 0.7274(2) 0.0214(8) Uani d . 1 1 . .
    C C7 0.7956(4) 0.13123(17) 0.7741(3) 0.0240(8) Uani d . 1 1 . .
    C C8 1.0630(4) 0.15969(19) 0.8592(3) 0.0283(9) Uani d . 1 1 . .
    H H8A 1.1635 0.1494 0.8745 0.034 Uiso calc R 1 1 . .
    H H8B 1.0511 0.1918 0.8180 0.034 Uiso calc R 1 1 . .
    C C9 1.0239(4) 0.18009(18) 0.9424(3) 0.0248(8) Uani d . 1 1 . .
    C C10 1.0510(4) 0.23635(18) 0.9699(3) 0.0262(9) Uani d . 1 1 . .
    H H10 1.0863 0.2624 0.9351 0.031 Uiso calc R 1 1 . .
    C C11 1.0257(5) 0.25409(18) 1.0495(3) 0.0292(9) Uani d . 1 1 . .
    H H11 1.0450 0.2923 1.0666 0.035 Uiso calc R 1 1 . .
    C C12 0.9434(5) 0.16537(19) 1.0733(3) 0.0328(10) Uani d . 1 1 . .
    H H12 0.9020 0.1408 1.1072 0.039 Uiso calc R 1 1 . .
    C C13 0.9680(5) 0.14391(18) 0.9961(3) 0.0313(10) Uani d . 1 1 . .
    H H13 0.9474 0.1056 0.9801 0.038 Uiso calc R 1 1 . .
    C C14 0.7382(4) 0.31454(19) 0.8481(3) 0.0280(9) Uani d . 1 1 . .
    H H14 0.7870 0.2803 0.8451 0.034 Uiso calc R 1 1 . .
    C C15 0.8131(5) 0.36148(18) 0.8885(3) 0.0303(9) Uani d . 1 1 . .
    H H15 0.9112 0.3590 0.9123 0.036 Uiso calc R 1 1 . .
    C C16 0.7412(5) 0.41257(18) 0.8935(3) 0.0315(10) Uani d . 1 1 . .
    H H16 0.7906 0.4448 0.9210 0.038 Uiso calc R 1 1 . .
    C C17 0.5952(5) 0.41543(18) 0.8574(3) 0.0283(9) Uani d . 1 1 . .
    H H17 0.5449 0.4494 0.8596 0.034 Uiso calc R 1 1 . .
    C C18 0.5262(4) 0.36606(16) 0.8176(2) 0.0205(8) Uani d . 1 1 . .
    C C19 0.3734(4) 0.35932(16) 0.7810(2) 0.0211(8) Uani d . 1 1 . .
    C C20 0.1423(4) 0.36608(17) 0.7342(3) 0.0234(8) Uani d . 1 1 . .
    C C21 -0.1266(4) 0.33849(19) 0.6498(3) 0.0284(9) Uani d . 1 1 . .
    H H21A -0.1138 0.3052 0.6889 0.034 Uiso calc R 1 1 . .
    H H21B -0.2272 0.3487 0.6357 0.034 Uiso calc R 1 1 . .
    C C22 -0.0881(4) 0.32119(18) 0.5653(3) 0.0248(8) Uani d . 1 1 . .
    C C23 -0.0446(5) 0.36051(18) 0.5100(3) 0.0296(9) Uani d . 1 1 . .
    H H23 -0.0324 0.3993 0.5258 0.036 Uiso calc R 1 1 . .
    C C24 -0.0197(5) 0.34127(19) 0.4314(3) 0.0333(10) Uani d . 1 1 . .
    H H24 0.0102 0.3682 0.3954 0.040 Uiso calc R 1 1 . .
    C C25 -0.0749(5) 0.24880(18) 0.4581(3) 0.0282(9) Uani d . 1 1 . .
    H H25 -0.0850 0.2101 0.4415 0.034 Uiso calc R 1 1 . .
    C C26 -0.1012(4) 0.26433(18) 0.5387(3) 0.0261(9) Uani d . 1 1 . .
    H H26 -0.1275 0.2364 0.5746 0.031 Uiso calc R 1 1 . .
    Cl Cl1 0.71671(12) 0.08210(4) 0.50514(6) 0.0313(3) Uani d . 1 1 . .
    Cl Cl2 0.25606(14) 0.49586(6) 0.56479(10) 0.0543(4) Uani d . 1 1 . .
    Cu Cu1 0.46947(6) 0.24888(2) 0.75251(4) 0.0241(2) Uani d . 1 1 . .
    N N1 0.3422(3) 0.18109(14) 0.6953(2) 0.0223(7) Uani d . 1 1 . .
    N N2 0.6173(3) 0.18974(14) 0.7517(2) 0.0220(7) Uani d . 1 1 . .
    N N3 0.7643(4) 0.18600(14) 0.7816(2) 0.0251(7) Uani d . 1 1 . .
    N N4 0.6745(4) 0.09964(14) 0.7415(2) 0.0223(7) Uani d . 1 1 . .
    N N5 0.6600(4) 0.04031(15) 0.7219(3) 0.0346(9) Uani d . 1 1 . .
    N N6 0.5963(3) 0.31634(14) 0.8124(2) 0.0223(7) Uani d . 1 1 . .
    N N7 0.3208(3) 0.30798(14) 0.7537(2) 0.0216(7) Uani d . 1 1 . .
    N N8 0.1740(3) 0.31159(14) 0.7244(2) 0.0246(7) Uani d . 1 1 . .
    N N9 0.2635(4) 0.39750(14) 0.7691(2) 0.0230(7) Uani d . 1 1 . .
    N N10 0.2750(4) 0.45586(15) 0.7928(2) 0.0319(8) Uani d . 1 1 . .
    N N11 -0.0360(4) 0.28598(15) 0.4032(2) 0.0272(8) Uani d . 1 1 . .
    N N12 0.9751(4) 0.21940(15) 1.1029(2) 0.0262(7) Uani d . 1 1 . .
    O O1 0.3161(5) 0.54430(18) 0.5296(3) 0.0634(12) Uani d . 1 1 . .
    H H9A 0.3151 0.5253 0.3967 0.095 Uiso d R 1 1 . .
    H H9B 0.4151 0.5355 0.3614 0.095 Uiso d R 1 1 . .
    H H10A 0.2408 0.4758 0.7433 0.095 Uiso d R 1 1 . .
    H H5A 0.7206 0.0241 0.7737 0.095 Uiso d R 1 1 . .
    H H5B 0.7165 0.0355 0.6882 0.095 Uiso d R 1 1 . .
    H H10B 0.2238 0.4623 0.8373 0.095 Uiso d R 1 1 . .
    O O2 0.1681(7) 0.5196(3) 0.6197(4) 0.139(3) Uani d . 1 1 . .
    O O3 0.1844(8) 0.4624(3) 0.4904(5) 0.146(3) Uani d . 1 1 . .
    O O4 0.3661(5) 0.46299(18) 0.6224(3) 0.0666(12) Uani d . 1 1 . .
    O O5 0.6300(4) 0.04374(18) 0.4415(3) 0.0561(10) Uani d . 1 1 . .
    O O6 0.6231(6) 0.11149(19) 0.5492(3) 0.0765(16) Uani d . 1 1 . .
    O O7 0.7859(6) 0.12172(19) 0.4611(3) 0.0813(17) Uani d . 1 1 . .
    O O8 0.8177(4) 0.04955(18) 0.5695(3) 0.0594(11) Uani d . 1 1 . .
    O O9 0.3254(4) 0.54163(16) 0.3493(2) 0.0463(9) Uani d . 1 1 . .
    S S1 -0.02472(11) 0.39841(5) 0.70932(7) 0.0297(3) Uani d . 1 1 . .
    S S2 0.96262(11) 0.09890(5) 0.80271(7) 0.0300(3) Uani d . 1 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    C1 H1 . 0.9300 ?
    C1 C2 . 1.388(6) ?
    C1 N1 . 1.344(5) ?
    C2 H2 . 0.9300 ?
    C2 C3 . 1.366(6) ?
    C3 H3 . 0.9300 ?
    C3 C4 . 1.397(6) ?
    C4 H4 . 0.9300 ?
    C4 C5 . 1.382(6) ?
    C5 C6 . 1.456(5) ?
    C5 N1 . 1.350(5) ?
    C6 N2 . 1.312(5) ?
    C6 N4 . 1.355(5) ?
    C7 N3 . 1.315(5) ?
    C7 N4 . 1.367(5) ?
    C7 S2 . 1.734(4) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C8 C9 . 1.511(6) ?
    C8 S2 . 1.809(4) ?
    C9 C10 . 1.376(6) ?
    C9 C13 . 1.383(6) ?
    C10 H10 . 0.9300 ?
    C10 C11 . 1.382(6) ?
    C11 H11 . 0.9300 ?
    C11 N12 . 1.333(6) ?
    C12 H12 . 0.9300 ?
    C12 C13 . 1.374(6) ?
    C12 N12 . 1.342(6) ?
    C13 H13 . 0.9300 ?
    C14 H14 . 0.9300 ?
    C14 C15 . 1.369(6) ?
    C14 N6 . 1.346(5) ?
    C15 H15 . 0.9300 ?
    C15 C16 . 1.383(6) ?
    C16 H16 . 0.9300 ?
    C16 C17 . 1.385(6) ?
    C17 H17 . 0.9300 ?
    C17 C18 . 1.389(6) ?
    C18 C19 . 1.453(5) ?
    C18 N6 . 1.348(5) ?
    C19 N7 . 1.321(5) ?
    C19 N9 . 1.358(5) ?
    C20 N8 . 1.316(5) ?
    C20 N9 . 1.371(5) ?
    C20 S1 . 1.733(4) ?
    C21 H21A . 0.9700 ?
    C21 H21B . 0.9700 ?
    C21 C22 . 1.507(6) ?
    C21 S1 . 1.817(4) ?
    C22 C23 . 1.386(6) ?
    C22 C26 . 1.376(6) ?
    C23 H23 . 0.9300 ?
    C23 C24 . 1.379(6) ?
    C24 H24 . 0.9300 ?
    C24 N11 . 1.349(6) ?
    C25 H25 . 0.9300 ?
    C25 C26 . 1.387(6) ?
    C25 N11 . 1.331(5) ?
    C26 H26 . 0.9300 ?
    Cl1 O5 . 1.436(4) ?
    Cl1 O6 . 1.434(4) ?
    Cl1 O7 . 1.409(4) ?
    Cl1 O8 . 1.428(4) ?
    Cl2 O1 . 1.432(4) ?
    Cl2 O2 . 1.454(6) ?
    Cl2 O3 . 1.422(6) ?
    Cl2 O4 . 1.429(4) ?
    Cu1 N1 . 2.056(3) y
    Cu1 N2 . 1.980(3) y
    Cu1 N6 . 2.060(3) y
    Cu1 N7 . 1.986(3) y
    Cu1 N12 4_565 2.454(3) y
    N2 N3 . 1.382(5) ?
    N4 N5 . 1.406(5) ?
    N5 H5A . 0.9482 ?
    N5 H5B . 0.8517 ?
    N7 N8 . 1.381(4) ?
    N9 N10 . 1.398(5) ?
    N10 H10A . 0.8889 ?
    N10 H10B . 0.9574 ?
    N12 Cu1 4_666 2.454(3) ?
    O9 H9A . 0.8562 ?
    O9 H9A . 0.8562 ?
    O9 H9B . 0.8516 ?
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
    C2 C1 H1 . . 119.1 ?
    N1 C1 H1 . . 119.1 ?
    N1 C1 C2 . . 121.9(4) ?
    C1 C2 H2 . . 120.3 ?
    C3 C2 C1 . . 119.4(4) ?
    C3 C2 H2 . . 120.3 ?
    C2 C3 H3 . . 120.2 ?
    C2 C3 C4 . . 119.7(4) ?
    C4 C3 H3 . . 120.2 ?
    C3 C4 H4 . . 121.1 ?
    C5 C4 C3 . . 117.8(4) ?
    C5 C4 H4 . . 121.1 ?
    C4 C5 C6 . . 125.8(4) ?
    N1 C5 C4 . . 123.0(4) ?
    N1 C5 C6 . . 111.1(3) ?
    N2 C6 C5 . . 119.3(3) ?
    N2 C6 N4 . . 109.1(3) ?
    N4 C6 C5 . . 131.5(4) ?
    N3 C7 N4 . . 110.7(3) ?
    N3 C7 S2 . . 127.8(3) ?
    N4 C7 S2 . . 121.4(3) ?
    H8A C8 H8B . . 107.4 ?
    C9 C8 H8A . . 108.2 ?
    C9 C8 H8B . . 108.2 ?
    C9 C8 S2 . . 116.2(3) ?
    S2 C8 H8A . . 108.2 ?
    S2 C8 H8B . . 108.2 ?
    C10 C9 C8 . . 119.6(4) ?
    C10 C9 C13 . . 117.3(4) ?
    C13 C9 C8 . . 123.1(4) ?
    C9 C10 H10 . . 120.1 ?
    C9 C10 C11 . . 119.9(4) ?
    C11 C10 H10 . . 120.1 ?
    C10 C11 H11 . . 118.2 ?
    N12 C11 C10 . . 123.6(4) ?
    N12 C11 H11 . . 118.2 ?
    C13 C12 H12 . . 117.8 ?
    N12 C12 H12 . . 117.8 ?
    N12 C12 C13 . . 124.3(4) ?
    C9 C13 H13 . . 120.4 ?
    C12 C13 C9 . . 119.1(4) ?
    C12 C13 H13 . . 120.4 ?
    C15 C14 H14 . . 118.9 ?
    N6 C14 H14 . . 118.9 ?
    N6 C14 C15 . . 122.2(4) ?
    C14 C15 H15 . . 120.4 ?
    C14 C15 C16 . . 119.3(4) ?
    C16 C15 H15 . . 120.4 ?
    C15 C16 H16 . . 120.2 ?
    C15 C16 C17 . . 119.5(4) ?
    C17 C16 H16 . . 120.2 ?
    C16 C17 H17 . . 121.0 ?
    C16 C17 C18 . . 118.1(4) ?
    C18 C17 H17 . . 121.0 ?
    C17 C18 C19 . . 126.3(4) ?
    N6 C18 C17 . . 122.4(4) ?
    N6 C18 C19 . . 111.2(3) ?
    N7 C19 C18 . . 119.7(3) ?
    N7 C19 N9 . . 108.4(3) ?
    N9 C19 C18 . . 131.9(3) ?
    N8 C20 N9 . . 110.7(3) ?
    N8 C20 S1 . . 128.2(3) ?
    N9 C20 S1 . . 121.1(3) ?
    H21A C21 H21B . . 107.5 ?
    C22 C21 H21A . . 108.4 ?
    C22 C21 H21B . . 108.4 ?
    C22 C21 S1 . . 115.4(3) ?
    S1 C21 H21A . . 108.4 ?
    S1 C21 H21B . . 108.4 ?
    C23 C22 C21 . . 123.0(4) ?
    C26 C22 C21 . . 119.5(4) ?
    C26 C22 C23 . . 117.4(4) ?
    C22 C23 H23 . . 120.5 ?
    C24 C23 C22 . . 119.0(4) ?
    C24 C23 H23 . . 120.5 ?
    C23 C24 H24 . . 117.9 ?
    N11 C24 C23 . . 124.3(4) ?
    N11 C24 H24 . . 117.9 ?
    C26 C25 H25 . . 118.1 ?
    N11 C25 H25 . . 118.1 ?
    N11 C25 C26 . . 123.8(4) ?
    C22 C26 C25 . . 119.7(4) ?
    C22 C26 H26 . . 120.1 ?
    C25 C26 H26 . . 120.1 ?
    O6 Cl1 O5 . . 107.1(3) ?
    O7 Cl1 O5 . . 109.4(2) ?
    O7 Cl1 O6 . . 110.8(3) ?
    O7 Cl1 O8 . . 111.2(3) ?
    O8 Cl1 O5 . . 109.8(3) ?
    O8 Cl1 O6 . . 108.5(3) ?
    O1 Cl2 O2 . . 106.2(4) ?
    O3 Cl2 O1 . . 106.1(4) ?
    O3 Cl2 O2 . . 116.5(5) ?
    O3 Cl2 O4 . . 111.0(4) ?
    O4 Cl2 O1 . . 110.3(3) ?
    O4 Cl2 O2 . . 106.5(3) ?
    N1 Cu1 N6 . . 178.80(13) y
    N1 Cu1 N12 . 4_565 88.18(12) ?
    N2 Cu1 N1 . . 79.90(13) y
    N2 Cu1 N6 . . 100.23(13) y
    N2 Cu1 N7 . . 179.74(15) ?
    N2 Cu1 N12 . 4_565 90.91(13) y
    N6 Cu1 N12 . 4_565 93.01(12) ?
    N7 Cu1 N1 . . 99.99(13) ?
    N7 Cu1 N6 . . 79.87(13) y
    N7 Cu1 N12 . 4_565 89.32(13) y
    C1 N1 C5 . . 118.3(3) ?
    C1 N1 Cu1 . . 126.7(3) ?
    C5 N1 Cu1 . . 114.9(3) ?
    C6 N2 Cu1 . . 114.0(3) ?
    C6 N2 N3 . . 109.0(3) ?
    N3 N2 Cu1 . . 136.3(2) ?
    C7 N3 N2 . . 105.7(3) ?
    C6 N4 C7 . . 105.4(3) ?
    C6 N4 N5 . . 125.2(3) ?
    C7 N4 N5 . . 129.3(3) ?
    N4 N5 H5A . . 101.2 ?
    N4 N5 H5B . . 102.5 ?
    H5A N5 H5B . . 96.8 ?
    C14 N6 C18 . . 118.5(3) ?
    C14 N6 Cu1 . . 126.5(3) ?
    C18 N6 Cu1 . . 115.0(3) ?
    C19 N7 Cu1 . . 113.7(3) ?
    C19 N7 N8 . . 109.5(3) ?
    N8 N7 Cu1 . . 136.4(2) ?
    C20 N8 N7 . . 105.6(3) ?
    C19 N9 C20 . . 105.7(3) ?
    C19 N9 N10 . . 125.7(3) ?
    C20 N9 N10 . . 128.4(3) ?
    N9 N10 H10A . . 106.5 ?
    N9 N10 H10B . . 108.7 ?
    H10A N10 H10B . . 113.4 ?
    C25 N11 C24 . . 115.7(4) ?
    C11 N12 C12 . . 115.7(4) ?
    C11 N12 Cu1 . 4_666 120.6(3) ?
    C12 N12 Cu1 . 4_666 123.3(3) ?
    H9A O9 H9A . . 0.0 ?
    H9A O9 H9B . . 93.7 ?
    H9A O9 H9B . . 93.7 ?
    C20 S1 C21 . . 98.15(19) ?
    C7 S2 C8 . . 98.17(19) ?
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
    C1 C2 C3 C4 . . . . 0.6(7) ?
    C2 C1 N1 C5 . . . . 0.6(6) ?
    C2 C1 N1 Cu1 . . . . 175.9(3) ?
    C2 C3 C4 C5 . . . . 0.1(6) ?
    C3 C4 C5 C6 . . . . -177.1(4) ?
    C3 C4 C5 N1 . . . . -0.5(6) ?
    C4 C5 C6 N2 . . . . 168.8(4) ?
    C4 C5 C6 N4 . . . . -8.4(7) ?
    C4 C5 N1 C1 . . . . 0.1(6) ?
    C4 C5 N1 Cu1 . . . . -175.7(3) ?
    C5 C6 N2 Cu1 . . . . 11.1(5) ?
    C5 C6 N2 N3 . . . . -176.9(3) ?
    C5 C6 N4 C7 . . . . 176.2(4) ?
    C5 C6 N4 N5 . . . . -1.6(7) ?
    C6 C5 N1 C1 . . . . 177.2(3) ?
    C6 C5 N1 Cu1 . . . . 1.4(4) ?
    C6 N2 N3 C7 . . . . -0.2(4) ?
    C8 C9 C10 C11 . . . . -175.0(4) ?
    C8 C9 C13 C12 . . . . 176.2(4) ?
    C9 C8 S2 C7 . . . . 63.8(3) ?
    C9 C10 C11 N12 . . . . -0.1(7) ?
    C10 C9 C13 C12 . . . . -0.4(6) ?
    C10 C11 N12 C12 . . . . -2.7(6) ?
    C10 C11 N12 Cu1 . . . 4_666 170.4(3) ?
    C13 C9 C10 C11 . . . . 1.6(6) ?
    C13 C12 N12 C11 . . . . 4.1(7) ?
    C13 C12 N12 Cu1 . . . 4_666 -168.8(4) ?
    C14 C15 C16 C17 . . . . -0.2(7) ?
    C15 C14 N6 C18 . . . . -0.5(6) ?
    C15 C14 N6 Cu1 . . . . -178.4(3) ?
    C15 C16 C17 C18 . . . . 0.4(6) ?
    C16 C17 C18 C19 . . . . 176.0(4) ?
    C16 C17 C18 N6 . . . . -0.7(6) ?
    C17 C18 C19 N7 . . . . -172.8(4) ?
    C17 C18 C19 N9 . . . . 6.1(7) ?
    C17 C18 N6 C14 . . . . 0.8(6) ?
    C17 C18 N6 Cu1 . . . . 178.9(3) ?
    C18 C19 N7 Cu1 . . . . -8.1(5) ?
    C18 C19 N7 N8 . . . . 178.1(3) ?
    C18 C19 N9 C20 . . . . -178.1(4) ?
    C18 C19 N9 N10 . . . . -1.4(7) ?
    C19 C18 N6 C14 . . . . -176.3(3) ?
    C19 C18 N6 Cu1 . . . . 1.7(4) ?
    C19 N7 N8 C20 . . . . 0.7(4) ?
    C21 C22 C23 C24 . . . . -176.1(4) ?
    C21 C22 C26 C25 . . . . 175.8(4) ?
    C22 C21 S1 C20 . . . . -63.7(3) ?
    C22 C23 C24 N11 . . . . 0.5(7) ?
    C23 C22 C26 C25 . . . . -1.8(6) ?
    C23 C24 N11 C25 . . . . -1.9(7) ?
    C26 C22 C23 C24 . . . . 1.3(6) ?
    C26 C25 N11 C24 . . . . 1.4(6) ?
    Cu1 N2 N3 C7 . . . . 169.3(3) ?
    Cu1 N7 N8 C20 . . . . -171.0(3) ?
    N1 C1 C2 C3 . . . . -0.9(7) ?
    N1 C5 C6 N2 . . . . -8.2(5) ?
    N1 C5 C6 N4 . . . . 174.6(4) ?
    N1 Cu1 N2 C6 . . . . -7.5(3) ?
    N1 Cu1 N2 N3 . . . . -176.6(4) ?
    N1 Cu1 N6 C14 . . . . 90(6) ?
    N1 Cu1 N6 C18 . . . . -88(6) ?
    N1 Cu1 N7 C19 . . . . -174.6(3) ?
    N1 Cu1 N7 N8 . . . . -3.1(4) ?
    N2 C6 N4 C7 . . . . -1.2(4) ?
    N2 C6 N4 N5 . . . . -178.9(4) ?
    N2 Cu1 N1 C1 . . . . -172.3(4) ?
    N2 Cu1 N1 C5 . . . . 3.1(3) ?
    N2 Cu1 N6 C14 . . . . -6.4(4) ?
    N2 Cu1 N6 C18 . . . . 175.7(3) ?
    N2 Cu1 N7 C19 . . . .  12E1(4)
                                  ?
    N2 Cu1 N7 N8 . . . .  -7E1(4)
                                 ?
    N3 C7 N4 C6 . . . . 1.1(4) ?
    N3 C7 N4 N5 . . . . 178.7(4) ?
    N3 C7 S2 C8 . . . . 8.9(4) ?
    N4 C6 N2 Cu1 . . . . -171.2(2) ?
    N4 C6 N2 N3 . . . . 0.9(4) ?
    N4 C7 N3 N2 . . . . -0.6(4) ?
    N4 C7 S2 C8 . . . . -169.2(3) ?
    N6 C14 C15 C16 . . . . 0.3(7) ?
    N6 C18 C19 N7 . . . . 4.2(5) ?
    N6 C18 C19 N9 . . . . -177.0(4) ?
    N6 Cu1 N1 C1 . . . . 91(6) ?
    N6 Cu1 N1 C5 . . . . -93(6) ?
    N6 Cu1 N2 C6 . . . . 171.3(3) ?
    N6 Cu1 N2 N3 . . . . 2.1(4) ?
    N6 Cu1 N7 C19 . . . . 6.6(3) ?
    N6 Cu1 N7 N8 . . . . 178.1(4) ?
    N7 C19 N9 C20 . . . . 0.8(4) ?
    N7 C19 N9 N10 . . . . 177.6(3) ?
    N7 Cu1 N1 C1 . . . . 7.9(4) ?
    N7 Cu1 N1 C5 . . . . -176.6(3) ?
    N7 Cu1 N2 C6 . . . .  6E1(4)
                                ?
    N7 Cu1 N2 N3 . . . .  -11E1(4)
                                  ?
    N7 Cu1 N6 C14 . . . . 173.3(4) ?
    N7 Cu1 N6 C18 . . . . -4.6(3) ?
    N8 C20 N9 C19 . . . . -0.4(4) ?
    N8 C20 N9 N10 . . . . -177.0(4) ?
    N8 C20 S1 C21 . . . . -9.8(4) ?
    N9 C19 N7 Cu1 . . . . 172.8(2) ?
    N9 C19 N7 N8 . . . . -1.0(4) ?
    N9 C20 N8 N7 . . . . -0.2(4) ?
    N9 C20 S1 C21 . . . . 170.3(3) ?
    N11 C25 C26 C22 . . . . 0.4(7) ?
    N12 C12 C13 C9 . . . . -2.7(7) ?
    N12 Cu1 N1 C1 4_565 . . . -81.1(3) ?
    N12 Cu1 N1 C5 4_565 . . . 94.4(3) ?
    N12 Cu1 N2 C6 4_565 . . . -95.5(3) ?
    N12 Cu1 N2 N3 4_565 . . . 95.4(4) ?
    N12 Cu1 N6 C14 4_565 . . . -97.9(3) ?
    N12 Cu1 N6 C18 4_565 . . . 84.2(3) ?
    N12 Cu1 N7 C19 4_565 . . . -86.5(3) ?
    N12 Cu1 N7 N8 4_565 . . . 84.9(4) ?
    S1 C20 N8 N7 . . . . 179.9(3) ?
    S1 C20 N9 C19 . . . . 179.5(3) ?
    S1 C20 N9 N10 . . . . 2.9(6) ?
    S1 C21 C22 C23 . . . . -34.1(5) ?
    S1 C21 C22 C26 . . . . 148.5(3) ?
    S2 C7 N3 N2 . . . . -178.8(3) ?
    S2 C7 N4 C6 . . . . 179.5(3) ?
    S2 C7 N4 N5 . . . . -2.9(6) ?
    S2 C8 C9 C10 . . . . -155.1(3) ?
    S2 C8 C9 C13 . . . . 28.5(5) ?
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
    O9 H9A O1 . 0.86 2.11 2.831(6) 141.1
    O9 H9A O3 . 0.86 2.60 3.393(9) 155.1
    O9 H9B O4 3_666 0.85 2.07 2.904(6) 168.1
    N10 H10A O2 . 0.89 2.13 3.021(6) 175.6
    N10 H10A O4 . 0.89 2.49 2.999(6) 116.5
    N5 H5A O9 4_666 0.95 2.03 2.918(5) 154.4
    N5 H5B O8 . 0.85 2.32 3.127(6) 158.9
    N10 H10B O5 4_566 0.96 2.05 2.986(5) 166.1
data_exp_2484
_chemical_name_systematic
;\
catena-Poly[[copper(II)-bis{μ₂-4-amino-3-(pyridin-2-yl)-5-[(pyridin-\
4-ylmethyl)sulfanyl]-1,2,4-triazole}] dinitrate methanol disolvate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H24 Cu N12 S2 2+, 2(N O3 -), 2(C H4 O)'
_chemical_formula_sum     'C28 H32 Cu N14 O8 S2'
_chemical_formula_iupac     '[Cu (C13 H12 N5 S1)2 ] (N O3)2, 2C H4 O'
_chemical_formula_weight     820.34
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
    1 'x, y, z'
    2 '-x, -y, -z'
_cell_length_a     9.5651(5)
_cell_length_b     12.6688(6)
_cell_length_c     15.2716(6)
_cell_angle_alpha     85.727(4)
_cell_angle_beta     80.360(4)
_cell_angle_gamma     76.734(4)
_cell_volume     1774.52(14)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     5210
_cell_measurement_theta_min     3.6110
_cell_measurement_theta_max     27.2710
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     'clear light green'
_exptl_crystal_size_max     0.41
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.535
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     846
_exptl_absorpt_coefficient_mu     0.803
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_absorpt_correction_T_min     0.66042
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_source     'micro-focus sealed X-ray tube'
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     mirror
_diffrn_measurement_device_type
           'Rigaku OD SuperNova Dual source diffractometer with an Eos detector'
_diffrn_measurement_device     'four-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector     'CCD plate'
_diffrn_detector_area_resol_mean     16.0793
_diffrn_reflns_number     12794
_diffrn_reflns_av_R_equivalents     0.0279
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_theta_min     2.99
_diffrn_reflns_theta_max     25.12
_diffrn_reflns_theta_full     25.12
_diffrn_measured_fraction_theta_max     0.8549
_diffrn_measured_fraction_theta_full     0.9979
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_diffrn_radiation_probe     x-ray
_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 > 2sigma(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.
X-ray intensity data of 1--3 were
measured separately at 293(2), 293(2) and 150(10) K on a
Bruker SMART APEX CCD-based diffractometer equipped with a Cu-Kα radiation
(λ = 1.54184 Å) for 1 and 3, and Mo-Kα radiation (λ =
0.71073 Å) for 2 by using phi and omega scan mode. For
2, a total of 12794 reflections were collected in the range of
2.99<=θ<=25.12°, of which 6331 were unique with Rint = 0.0279 and 4944
observed reflections with I > 2σ(I) were used in structure solution.
All calculations were carried out with OLEX2.
The structures were solved by direct methods and refined on F2 by
full-matrix least-squares techniques. All
non-hydrogen atoms were refined with anisotropic displacement parameters.
;
_reflns_number_total     6331
_reflns_number_gt     4944
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0624
_refine_ls_R_factor_gt     0.0461
_refine_ls_wR_factor_gt     0.1129
_refine_ls_wR_factor_ref     0.1257
_refine_ls_goodness_of_fit_ref     1.030
_refine_ls_restrained_S_all     1.030
_refine_ls_number_reflns     6331
_refine_ls_number_parameters     485
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0533P)²+1.5039P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.513
_refine_diff_density_min     -0.443
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHEXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
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
    C C1 0.2169(4) 1.1323(3) 0.5988(2) 0.0397(8) Uani d . 1 1 . .
    H H1 0.1793 1.0708 0.5989 0.048 Uiso calc R 1 1 . .
    C C2 0.1300(4) 1.2235(3) 0.6394(2) 0.0482(9) Uani d . 1 1 . .
    H H2 0.0351 1.2232 0.6658 0.058 Uiso calc R 1 1 . .
    C C3 0.1835(4) 1.3141(3) 0.6406(3) 0.0515(10) Uani d . 1 1 . .
    H H3 0.1258 1.3760 0.6677 0.062 Uiso calc R 1 1 . .
    C C4 0.3246(4) 1.3127(3) 0.6009(2) 0.0445(9) Uani d . 1 1 . .
    H H4 0.3638 1.3734 0.6011 0.053 Uiso calc R 1 1 . .
    C C5 0.4059(3) 1.2192(2) 0.56102(19) 0.0316(7) Uani d . 1 1 . .
    C C6 0.5585(3) 1.2002(2) 0.52254(19) 0.0299(7) Uani d . 1 1 . .
    C C7 0.7830(4) 1.2041(3) 0.4761(2) 0.0336(7) Uani d . 1 1 . .
    C C8 1.0646(4) 1.1398(3) 0.4058(2) 0.0422(8) Uani d . 1 1 . .
    H H8A 1.1617 1.1530 0.3997 0.051 Uiso calc R 1 1 . .
    H H8B 1.0600 1.0787 0.4476 0.051 Uiso calc R 1 1 . .
    C C9 1.0414(3) 1.1085(3) 0.3172(2) 0.0359(7) Uani d . 1 1 . .
    C C10 1.0728(4) 1.0021(3) 0.2950(2) 0.0440(9) Uani d . 1 1 . .
    H H10 1.1038 0.9473 0.3361 0.053 Uiso calc R 1 1 . .
    C C11 1.0582(4) 0.9768(3) 0.2118(2) 0.0468(9) Uani d . 1 1 . .
    H H11 1.0798 0.9039 0.1983 0.056 Uiso calc R 1 1 . .
    C C12 0.9847(6) 1.1515(3) 0.1721(3) 0.0709(14) Uani d . 1 1 . .
    H H12 0.9536 1.2047 0.1299 0.085 Uiso calc R 1 1 . .
    C C13 0.9956(5) 1.1846(3) 0.2540(3) 0.0635(12) Uani d . 1 1 . .
    H H13 0.9721 1.2580 0.2661 0.076 Uiso calc R 1 1 . .
    C C14 0.7610(4) 0.8898(3) 0.0929(2) 0.0398(8) Uani d . 1 1 . .
    H H14 0.6989 0.9578 0.0905 0.048 Uiso calc R 1 1 . .
    C C15 0.7043(4) 0.8035(3) 0.1306(2) 0.0439(8) Uani d . 1 1 . .
    H H15 0.6063 0.8132 0.1541 0.053 Uiso calc R 1 1 . .
    C C16 0.7953(4) 0.7032(3) 0.1327(3) 0.0513(10) Uani d . 1 1 . .
    H H16 0.7587 0.6430 0.1553 0.062 Uiso calc R 1 1 . .
    C C17 0.9414(4) 0.6917(3) 0.1012(3) 0.0481(9) Uani d . 1 1 . .
    H H17 1.0052 0.6245 0.1045 0.058 Uiso calc R 1 1 . .
    C C18 0.9909(3) 0.7809(2) 0.0649(2) 0.0314(7) Uani d . 1 1 . .
    C C19 1.1410(3) 0.7846(2) 0.02981(19) 0.0307(7) Uani d . 1 1 . .
    C C20 1.3719(4) 0.7567(2) -0.0176(2) 0.0343(7) Uani d . 1 1 . .
    C C21 1.6296(4) 0.7973(3) -0.0890(2) 0.0439(8) Uani d . 1 1 . .
    H H21A 1.5995 0.8557 -0.0476 0.053 Uiso calc R 1 1 . .
    H H21B 1.7345 0.7738 -0.0946 0.053 Uiso calc R 1 1 . .
    C C22 1.5920(4) 0.8421(3) -0.1781(2) 0.0376(8) Uani d . 1 1 . .
    C C23 1.5883(4) 0.9485(3) -0.2031(2) 0.0431(8) Uani d . 1 1 . .
    H H23 1.6044 0.9951 -0.1635 0.052 Uiso calc R 1 1 . .
    C C24 1.5607(4) 0.9871(3) -0.2868(2) 0.0447(9) Uani d . 1 1 . .
    H H24 1.5601 1.0597 -0.3019 0.054 Uiso calc R 1 1 . .
    C C25 1.5397(6) 0.8241(3) -0.3212(3) 0.0787(15) Uani d . 1 1 . .
    H H25 1.5227 0.7789 -0.3616 0.094 Uiso calc R 1 1 . .
    C C26 1.5676(6) 0.7789(3) -0.2401(3) 0.0757(15) Uani d . 1 1 . .
    H H26 1.5699 0.7057 -0.2272 0.091 Uiso calc R 1 1 . .
    C C27 0.5734(8) 0.4751(7) 0.2636(5) 0.138(3) Uani d . 1 1 . .
    H H27A 0.4843 0.4580 0.2935 0.208 Uiso calc R 1 1 . .
    H H27B 0.6034 0.4380 0.2088 0.208 Uiso calc R 1 1 . .
    H H27C 0.5587 0.5520 0.2515 0.208 Uiso calc R 1 1 . .
    C C28 0.1614(9) 0.4482(5) 0.3857(5) 0.139(3) Uani d . 1 1 . .
    H H28A 0.2356 0.3892 0.4030 0.208 Uiso calc R 1 1 . .
    H H28B 0.1452 0.4375 0.3270 0.208 Uiso calc R 1 1 . .
    H H28C 0.0729 0.4507 0.4267 0.208 Uiso calc R 1 1 . .
    Cu Cu1 1.0000 1.0000 0.0000 0.03498(16) Uani d S 1 2 . .
    Cu Cu2 0.5000 1.0000 0.5000 0.03680(17) Uani d S 1 2 . .
    N N1 0.6304(3) 1.10175(19) 0.50229(17) 0.0326(6) Uani d . 1 1 . .
    N N2 0.7747(3) 1.1025(2) 0.47220(17) 0.0346(6) Uani d . 1 1 . .
    N N3 0.6511(3) 1.26794(19) 0.50428(17) 0.0329(6) Uani d . 1 1 . .
    N N4 0.6124(4) 1.3816(2) 0.5119(2) 0.0538(8) Uani d . 1 1 . .
    H H4A 0.6636 1.3929 0.5570 0.081 Uiso d R 1 1 . .
    H H4B 0.6356 1.4219 0.4535 0.081 Uiso d R 1 1 . .
    N N5 1.0152(3) 1.0496(2) 0.14934(18) 0.0462(7) Uani d . 1 1 . .
    N N6 0.9011(3) 0.87987(19) 0.05994(17) 0.0329(6) Uani d . 1 1 . .
    N N7 1.1734(3) 0.8773(2) 0.00075(17) 0.0337(6) Uani d . 1 1 . .
    N N8 1.3204(3) 0.8614(2) -0.02991(18) 0.0375(6) Uani d . 1 1 . .
    N N9 1.2641(3) 0.70585(19) 0.01780(17) 0.0325(6) Uani d . 1 1 . .
    N N10 1.2913(3) 0.5940(2) 0.0406(2) 0.0508(8) Uani d . 1 1 . .
    H H10A 1.2260 0.5660 0.0155 0.076 Uiso d R 1 1 . .
    H H10B 1.2647 0.5843 0.1031 0.076 Uiso d R 1 1 . .
    N N11 1.5350(3) 0.9266(2) -0.34685(18) 0.0466(7) Uani d . 1 1 . .
    N N12 0.3526(3) 1.12957(19) 0.55952(17) 0.0321(6) Uani d . 1 1 . .
    N N13 0.3002(4) 0.7362(3) 0.2448(2) 0.0565(8) Uani d . 1 1 . .
    N N14 0.9798(5) 0.4257(3) 0.1421(3) 0.0702(11) Uani d . 1 1 . .
    O O1 0.3604(4) 0.7788(3) 0.1802(2) 0.0945(11) Uani d . 1 1 . .
    O O2 0.3105(6) 0.7547(3) 0.3184(2) 0.1245(17) Uani d . 1 1 . .
    O O3 0.2152(4) 0.6788(3) 0.2323(2) 0.0884(10) Uani d . 1 1 . .
    O O4 0.2031(7) 0.5403(5) 0.3866(3) 0.147(2) Uani d . 1 1 . .
    H H4C 0.2121 0.5673 0.3360 0.221 Uiso calc R 1 1 . .
    O O5 0.6786(5) 0.4430(4) 0.3164(3) 0.1130(14) Uani d . 1 1 . .
    H H5 0.7589 0.4334 0.2855 0.170 Uiso calc R 1 1 . .
    O O6 0.8772(5) 0.4065(3) 0.1113(3) 0.1043(13) Uani d . 1 1 . .
    O O7 1.0987(5) 0.4143(3) 0.1000(4) 0.1325(19) Uani d . 1 1 . .
    O O8 0.9533(5) 0.4598(3) 0.2198(3) 0.0910(11) Uani d . 1 1 . .
    S S1 1.55076(10) 0.68567(7) -0.04139(6) 0.0439(2) Uani d . 1 1 . .
    S S2 0.93662(10) 1.25768(7) 0.45205(6) 0.0446(2) Uani d . 1 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    C1 H1 . 0.9300 ?
    C1 C2 . 1.380(5) ?
    C1 N12 . 1.329(4) ?
    C2 H2 . 0.9300 ?
    C2 C3 . 1.362(5) ?
    C3 H3 . 0.9300 ?
    C3 C4 . 1.380(5) ?
    C4 H4 . 0.9300 ?
    C4 C5 . 1.381(4) ?
    C5 C6 . 1.451(4) ?
    C5 N12 . 1.351(4) ?
    C6 N1 . 1.311(4) ?
    C6 N3 . 1.352(4) ?
    C7 N2 . 1.313(4) ?
    C7 N3 . 1.354(4) ?
    C7 S2 . 1.731(3) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C8 C9 . 1.502(4) ?
    C8 S2 . 1.805(3) ?
    C9 C10 . 1.368(4) ?
    C9 C13 . 1.364(5) ?
    C10 H10 . 0.9300 ?
    C10 C11 . 1.371(5) ?
    C11 H11 . 0.9300 ?
    C11 N5 . 1.325(4) ?
    C12 H12 . 0.9300 ?
    C12 C13 . 1.377(5) ?
    C12 N5 . 1.316(5) ?
    C13 H13 . 0.9300 ?
    C14 H14 . 0.9300 ?
    C14 C15 . 1.376(5) ?
    C14 N6 . 1.331(4) ?
    C15 H15 . 0.9300 ?
    C15 C16 . 1.367(5) ?
    C16 H16 . 0.9300 ?
    C16 C17 . 1.377(5) ?
    C17 H17 . 0.9300 ?
    C17 C18 . 1.369(5) ?
    C18 C19 . 1.456(4) ?
    C18 N6 . 1.353(4) ?
    C19 N7 . 1.309(4) ?
    C19 N9 . 1.353(4) ?
    C20 N8 . 1.315(4) ?
    C20 N9 . 1.355(4) ?
    C20 S1 . 1.733(3) ?
    C21 H21A . 0.9700 ?
    C21 H21B . 0.9700 ?
    C21 C22 . 1.503(4) ?
    C21 S1 . 1.802(4) ?
    C22 C23 . 1.368(5) ?
    C22 C26 . 1.364(5) ?
    C23 H23 . 0.9300 ?
    C23 C24 . 1.379(5) ?
    C24 H24 . 0.9300 ?
    C24 N11 . 1.325(4) ?
    C25 H25 . 0.9300 ?
    C25 C26 . 1.366(6) ?
    C25 N11 . 1.321(5) ?
    C26 H26 . 0.9300 ?
    C27 H27A . 0.9600 ?
    C27 H27B . 0.9600 ?
    C27 H27C . 0.9600 ?
    C27 O5 . 1.365(7) ?
    C28 H28A . 0.9600 ?
    C28 H28B . 0.9600 ?
    C28 H28C . 0.9600 ?
    C28 O4 . 1.318(7) ?
    Cu1 N5 2_775 2.446(3) ?
    Cu1 N5 . 2.446(3) y
    Cu1 N6 2_775 2.052(3) ?
    Cu1 N6 . 2.052(3) y
    Cu1 N7 . 1.997(2) y
    Cu1 N7 2_775 1.997(2) ?
    Cu2 N1 . 1.994(3) y
    Cu2 N1 2_676 1.994(3) ?
    Cu2 N12 2_676 2.059(2) ?
    Cu2 N12 . 2.059(2) y
    N1 N2 . 1.382(4) ?
    N3 N4 . 1.411(3) ?
    N4 H4A . 0.9461 ?
    N4 H4B . 1.0110 ?
    N7 N8 . 1.378(4) ?
    N9 N10 . 1.409(3) ?
    N10 H10A . 0.9296 ?
    N10 H10B . 0.9529 ?
    N13 O1 . 1.211(4) ?
    N13 O2 . 1.191(4) ?
    N13 O3 . 1.254(4) ?
    N14 O6 . 1.234(5) ?
    N14 O7 . 1.193(5) ?
    N14 O8 . 1.258(5) ?
    O4 H4C . 0.8200 ?
    O5 H5 . 0.8200 ?
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
    C2 C1 H1 . . 119.0 ?
    N12 C1 H1 . . 119.0 ?
    N12 C1 C2 . . 122.1(3) ?
    C1 C2 H2 . . 120.1 ?
    C3 C2 C1 . . 119.8(3) ?
    C3 C2 H2 . . 120.1 ?
    C2 C3 H3 . . 120.4 ?
    C2 C3 C4 . . 119.1(3) ?
    C4 C3 H3 . . 120.4 ?
    C3 C4 H4 . . 120.8 ?
    C3 C4 C5 . . 118.4(3) ?
    C5 C4 H4 . . 120.8 ?
    C4 C5 C6 . . 126.0(3) ?
    N12 C5 C4 . . 122.4(3) ?
    N12 C5 C6 . . 111.4(3) ?
    N1 C6 C5 . . 119.9(3) ?
    N1 C6 N3 . . 108.6(3) ?
    N3 C6 C5 . . 131.5(3) ?
    N2 C7 N3 . . 111.3(3) ?
    N2 C7 S2 . . 127.8(3) ?
    N3 C7 S2 . . 120.9(2) ?
    H8A C8 H8B . . 107.5 ?
    C9 C8 H8A . . 108.4 ?
    C9 C8 H8B . . 108.4 ?
    C9 C8 S2 . . 115.4(2) ?
    S2 C8 H8A . . 108.4 ?
    S2 C8 H8B . . 108.4 ?
    C10 C9 C8 . . 120.9(3) ?
    C13 C9 C8 . . 121.7(3) ?
    C13 C9 C10 . . 117.2(3) ?
    C9 C10 H10 . . 120.3 ?
    C9 C10 C11 . . 119.4(3) ?
    C11 C10 H10 . . 120.3 ?
    C10 C11 H11 . . 117.9 ?
    N5 C11 C10 . . 124.2(3) ?
    N5 C11 H11 . . 117.9 ?
    C13 C12 H12 . . 117.8 ?
    N5 C12 H12 . . 117.8 ?
    N5 C12 C13 . . 124.4(3) ?
    C9 C13 C12 . . 119.2(3) ?
    C9 C13 H13 . . 120.4 ?
    C12 C13 H13 . . 120.4 ?
    C15 C14 H14 . . 118.7 ?
    N6 C14 H14 . . 118.7 ?
    N6 C14 C15 . . 122.7(3) ?
    C14 C15 H15 . . 120.7 ?
    C16 C15 C14 . . 118.6(3) ?
    C16 C15 H15 . . 120.7 ?
    C15 C16 H16 . . 120.2 ?
    C15 C16 C17 . . 119.6(3) ?
    C17 C16 H16 . . 120.2 ?
    C16 C17 H17 . . 120.6 ?
    C18 C17 C16 . . 118.8(3) ?
    C18 C17 H17 . . 120.6 ?
    C17 C18 C19 . . 126.5(3) ?
    N6 C18 C17 . . 122.0(3) ?
    N6 C18 C19 . . 111.5(3) ?
    N7 C19 C18 . . 119.7(3) ?
    N7 C19 N9 . . 108.4(3) ?
    N9 C19 C18 . . 131.9(3) ?
    N8 C20 N9 . . 111.0(3) ?
    N8 C20 S1 . . 127.6(3) ?
    N9 C20 S1 . . 121.4(2) ?
    H21A C21 H21B . . 107.4 ?
    C22 C21 H21A . . 108.2 ?
    C22 C21 H21B . . 108.2 ?
    C22 C21 S1 . . 116.3(3) ?
    S1 C21 H21A . . 108.2 ?
    S1 C21 H21B . . 108.2 ?
    C23 C22 C21 . . 121.0(3) ?
    C26 C22 C21 . . 122.6(3) ?
    C26 C22 C23 . . 116.3(3) ?
    C22 C23 H23 . . 119.8 ?
    C22 C23 C24 . . 120.3(3) ?
    C24 C23 H23 . . 119.8 ?
    C23 C24 H24 . . 118.2 ?
    N11 C24 C23 . . 123.7(3) ?
    N11 C24 H24 . . 118.2 ?
    C26 C25 H25 . . 117.3 ?
    N11 C25 H25 . . 117.3 ?
    N11 C25 C26 . . 125.4(4) ?
    C22 C26 C25 . . 119.5(4) ?
    C22 C26 H26 . . 120.3 ?
    C25 C26 H26 . . 120.3 ?
    H27A C27 H27B . . 109.5 ?
    H27A C27 H27C . . 109.5 ?
    H27B C27 H27C . . 109.5 ?
    O5 C27 H27A . . 109.5 ?
    O5 C27 H27B . . 109.5 ?
    O5 C27 H27C . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?
    O4 C28 H28A . . 109.5 ?
    O4 C28 H28B . . 109.5 ?
    O4 C28 H28C . . 109.5 ?
    N5 Cu1 N5 2_775 . 180.0 y
    N6 Cu1 N5 2_775 2_775 87.12(10) ?
    N6 Cu1 N5 . 2_775 92.88(10) ?
    N6 Cu1 N5 . . 87.12(10) ?
    N6 Cu1 N5 2_775 . 92.88(10) ?
    N6 Cu1 N6 . 2_775 180.00(8) ?
    N7 Cu1 N5 2_775 . 88.22(10) ?
    N7 Cu1 N5 2_775 2_775 91.78(10) ?
    N7 Cu1 N5 . 2_775 88.22(10) ?
    N7 Cu1 N5 . . 91.78(10) y
    N7 Cu1 N6 2_775 . 99.99(10) ?
    N7 Cu1 N6 . . 80.01(10) y
    N7 Cu1 N6 . 2_775 99.99(10) y
    N7 Cu1 N6 2_775 2_775 80.01(10) ?
    N7 Cu1 N7 . 2_775 179.9990(10)
                                 ?
    N1 Cu2 N1 2_676 . 179.999(2) ?
    N1 Cu2 N12 . 2_676 100.02(10) y
    N1 Cu2 N12 2_676 2_676 79.98(10) ?
    N1 Cu2 N12 2_676 . 100.02(10) ?
    N1 Cu2 N12 . . 79.98(10) y
    N12 Cu2 N12 . 2_676 180.00(10) ?
    C6 N1 Cu2 . . 112.7(2) ?
    C6 N1 N2 . . 109.5(2) ?
    N2 N1 Cu2 . . 136.43(19) ?
    C7 N2 N1 . . 104.9(2) ?
    C6 N3 C7 . . 105.6(2) ?
    C6 N3 N4 . . 125.4(3) ?
    C7 N3 N4 . . 128.9(3) ?
    N3 N4 H4A . . 102.8 ?
    N3 N4 H4B . . 112.6 ?
    H4A N4 H4B . . 114.7 ?
    C11 N5 Cu1 . . 122.7(2) ?
    C12 N5 C11 . . 115.5(3) ?
    C12 N5 Cu1 . . 121.7(2) ?
    C14 N6 C18 . . 118.2(3) ?
    C14 N6 Cu1 . . 127.0(2) ?
    C18 N6 Cu1 . . 114.8(2) ?
    C19 N7 Cu1 . . 113.7(2) ?
    C19 N7 N8 . . 109.7(2) ?
    N8 N7 Cu1 . . 136.2(2) ?
    C20 N8 N7 . . 105.0(3) ?
    C19 N9 C20 . . 105.9(2) ?
    C19 N9 N10 . . 131.7(3) ?
    C20 N9 N10 . . 122.3(3) ?
    N9 N10 H10A . . 106.3 ?
    N9 N10 H10B . . 109.1 ?
    H10A N10 H10B . . 105.0 ?
    C25 N11 C24 . . 114.8(3) ?
    C1 N12 C5 . . 118.1(3) ?
    C1 N12 Cu2 . . 127.5(2) ?
    C5 N12 Cu2 . . 114.2(2) ?
    O1 N13 O3 . . 117.8(4) ?
    O2 N13 O1 . . 121.9(4) ?
    O2 N13 O3 . . 120.0(4) ?
    O6 N14 O8 . . 117.2(5) ?
    O7 N14 O6 . . 121.8(5) ?
    O7 N14 O8 . . 121.0(5) ?
    C28 O4 H4C . . 109.5 ?
    C27 O5 H5 . . 109.5 ?
    C20 S1 C21 . . 98.06(16) ?
    C7 S2 C8 . . 98.96(16) ?
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
    C1 C2 C3 C4 . . . . 0.0(6) ?
    C2 C1 N12 C5 . . . . 0.8(5) ?
    C2 C1 N12 Cu2 . . . . 177.6(3) ?
    C2 C3 C4 C5 . . . . 0.3(6) ?
    C3 C4 C5 C6 . . . . -174.8(3) ?
    C3 C4 C5 N12 . . . . -0.1(5) ?
    C4 C5 C6 N1 . . . . 166.8(3) ?
    C4 C5 C6 N3 . . . . -10.6(5) ?
    C4 C5 N12 C1 . . . . -0.5(5) ?
    C4 C5 N12 Cu2 . . . . -177.7(2) ?
    C5 C6 N1 Cu2 . . . . 15.0(3) ?
    C5 C6 N1 N2 . . . . -176.2(3) ?
    C5 C6 N3 C7 . . . . 174.8(3) ?
    C5 C6 N3 N4 . . . . -6.7(5) ?
    C6 C5 N12 C1 . . . . 174.9(3) ?
    C6 C5 N12 Cu2 . . . . -2.2(3) ?
    C6 N1 N2 C7 . . . . 0.2(3) ?
    C8 C9 C10 C11 . . . . -176.3(3) ?
    C8 C9 C13 C12 . . . . 176.1(4) ?
    C9 C8 S2 C7 . . . . 69.4(3) ?
    C9 C10 C11 N5 . . . . 0.2(6) ?
    C10 C9 C13 C12 . . . . -0.6(6) ?
    C10 C11 N5 C12 . . . . -0.6(6) ?
    C10 C11 N5 Cu1 . . . . 177.6(3) ?
    C13 C9 C10 C11 . . . . 0.4(5) ?
    C13 C12 N5 C11 . . . . 0.4(7) ?
    C13 C12 N5 Cu1 . . . . -177.8(4) ?
    C14 C15 C16 C17 . . . . 3.0(6) ?
    C15 C14 N6 C18 . . . . -0.9(5) ?
    C15 C14 N6 Cu1 . . . . 178.8(3) ?
    C15 C16 C17 C18 . . . . -2.7(6) ?
    C16 C17 C18 C19 . . . . 178.9(3) ?
    C16 C17 C18 N6 . . . . 0.6(5) ?
    C17 C18 C19 N7 . . . . -176.9(3) ?
    C17 C18 C19 N9 . . . . 5.1(6) ?
    C17 C18 N6 C14 . . . . 1.2(5) ?
    C17 C18 N6 Cu1 . . . . -178.5(3) ?
    C18 C19 N7 Cu1 . . . . -5.4(4) ?
    C18 C19 N7 N8 . . . . -179.5(3) ?
    C18 C19 N9 C20 . . . . 179.8(3) ?
    C18 C19 N9 N10 . . . . -4.9(6) ?
    C19 C18 N6 C14 . . . . -177.4(3) ?
    C19 C18 N6 Cu1 . . . . 2.9(3) ?
    C19 N7 N8 C20 . . . . 0.0(3) ?
    C21 C22 C23 C24 . . . . 176.8(3) ?
    C21 C22 C26 C25 . . . . -177.3(4) ?
    C22 C21 S1 C20 . . . . -70.0(3) ?
    C22 C23 C24 N11 . . . . 0.8(6) ?
    C23 C22 C26 C25 . . . . -0.8(7) ?
    C23 C24 N11 C25 . . . . -0.9(6) ?
    C26 C22 C23 C24 . . . . 0.1(6) ?
    C26 C25 N11 C24 . . . . 0.3(8) ?
    Cu1 N7 N8 C20 . . . . -172.2(2) ?
    Cu2 N1 N2 C7 . . . . 165.1(2) ?
    N1 C6 N3 C7 . . . . -2.8(3) ?
    N1 C6 N3 N4 . . . . 175.7(3) ?
    N1 Cu2 N1 C6 2_676 . . . 63(17) ?
    N1 Cu2 N1 N2 2_676 . . . -101(17) ?
    N1 Cu2 N12 C1 . . . . -169.2(3) ?
    N1 Cu2 N12 C1 2_676 . . . 10.8(3) ?
    N1 Cu2 N12 C5 2_676 . . . -172.4(2) ?
    N1 Cu2 N12 C5 . . . . 7.6(2) ?
    N2 C7 N3 C6 . . . . 3.0(3) ?
    N2 C7 N3 N4 . . . . -175.4(3) ?
    N2 C7 S2 C8 . . . . 8.5(3) ?
    N3 C6 N1 Cu2 . . . . -167.13(19) ?
    N3 C6 N1 N2 . . . . 1.7(3) ?
    N3 C7 N2 N1 . . . . -2.0(3) ?
    N3 C7 S2 C8 . . . . -172.7(2) ?
    N5 C12 C13 C9 . . . . 0.3(8) ?
    N5 Cu1 N5 C11 2_775 . . .  6E1(3)
                                     ?
    N5 Cu1 N5 C12 2_775 . . .  -12E1(3)
                                       ?
    N5 Cu1 N6 C14 . . . . 83.5(3) ?
    N5 Cu1 N6 C14 2_775 . . . -96.5(3) ?
    N5 Cu1 N6 C18 2_775 . . . 83.2(2) ?
    N5 Cu1 N6 C18 . . . . -96.8(2) ?
    N5 Cu1 N7 C19 . . . . 92.0(2) ?
    N5 Cu1 N7 C19 2_775 . . . -88.0(2) ?
    N5 Cu1 N7 N8 2_775 . . . 83.9(3) ?
    N5 Cu1 N7 N8 . . . . -96.1(3) ?
    N6 C14 C15 C16 . . . . -1.2(5) ?
    N6 C18 C19 N7 . . . . 1.6(4) ?
    N6 C18 C19 N9 . . . . -176.5(3) ?
    N6 Cu1 N5 C11 2_775 . . . -134.8(3) ?
    N6 Cu1 N5 C11 . . . . 45.2(3) ?
    N6 Cu1 N5 C12 . . . . -136.8(4) ?
    N6 Cu1 N5 C12 2_775 . . . 43.2(4) ?
    N6 Cu1 N6 C14 2_775 . . .  11E1(5)
                                      ?
    N6 Cu1 N6 C18 2_775 . . .  -7E1(5)
                                      ?
    N6 Cu1 N7 C19 . . . . 5.2(2) ?
    N6 Cu1 N7 C19 2_775 . . . -174.8(2) ?
    N6 Cu1 N7 N8 . . . . 177.1(3) ?
    N6 Cu1 N7 N8 2_775 . . . -2.9(3) ?
    N7 C19 N9 C20 . . . . 1.6(3) ?
    N7 C19 N9 N10 . . . . 176.9(3) ?
    N7 Cu1 N5 C11 . . . . -34.7(3) ?
    N7 Cu1 N5 C11 2_775 . . . 145.3(3) ?
    N7 Cu1 N5 C12 2_775 . . . -36.7(4) ?
    N7 Cu1 N5 C12 . . . . 143.3(4) ?
    N7 Cu1 N6 C14 2_775 . . . -4.1(3) ?
    N7 Cu1 N6 C14 . . . . 175.9(3) ?
    N7 Cu1 N6 C18 2_775 . . . 175.5(2) ?
    N7 Cu1 N6 C18 . . . . -4.5(2) ?
    N7 Cu1 N7 C19 2_775 . . . -21.0(3) ?
    N7 Cu1 N7 N8 2_775 . . . 150.9(4) ?
    N8 C20 N9 C19 . . . . -1.6(3) ?
    N8 C20 N9 N10 . . . . -177.5(3) ?
    N8 C20 S1 C21 . . . . -2.2(3) ?
    N9 C19 N7 Cu1 . . . . 173.07(19) ?
    N9 C19 N7 N8 . . . . -1.0(3) ?
    N9 C20 N8 N7 . . . . 1.0(3) ?
    N9 C20 S1 C21 . . . . 177.7(3) ?
    N11 C25 C26 C22 . . . . 0.6(9) ?
    N12 C1 C2 C3 . . . . -0.6(6) ?
    N12 C5 C6 N1 . . . . -8.5(4) ?
    N12 C5 C6 N3 . . . . 174.2(3) ?
    N12 Cu2 N1 C6 2_676 . . . 168.2(2) ?
    N12 Cu2 N1 C6 . . . . -11.8(2) ?
    N12 Cu2 N1 N2 2_676 . . . 3.6(3) ?
    N12 Cu2 N1 N2 . . . . -176.4(3) ?
    N12 Cu2 N12 C1 2_676 . . .  -6E1(5)
                                       ?
    N12 Cu2 N12 C5 2_676 . . .  11E1(5)
                                       ?
    S1 C20 N8 N7 . . . . -179.0(2) ?
    S1 C20 N9 C19 . . . . 178.4(2) ?
    S1 C20 N9 N10 . . . . 2.6(4) ?
    S1 C21 C22 C23 . . . . 151.1(3) ?
    S1 C21 C22 C26 . . . . -32.5(5) ?
    S2 C7 N2 N1 . . . . 176.9(2) ?
    S2 C7 N3 C6 . . . . -176.0(2) ?
    S2 C7 N3 N4 . . . . 5.6(4) ?
    S2 C8 C9 C10 . . . . -146.7(3) ?
    S2 C8 C9 C13 . . . . 36.7(5) ?
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
    N4 H4A O2 2_676 0.95 2.57 3.103(5) 116.2
    N4 H4A O4 2_676 0.95 2.02 2.907(6) 156.4
    N4 H4B O5 1_565 1.01 2.07 3.026(5) 156.2
    N10 H10A O6 2_765 0.93 2.29 3.039(5) 137.7
    N10 H10A O7 . 0.93 2.65 3.233(6) 121.5
    N10 H10B O3 1_655 0.95 2.31 3.107(5) 141.0
    O4 H4C O3 . 0.82 2.04 2.834(6) 161.7
    O5 H5 O8 . 0.82 2.05 2.835(6) 161.5
