##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for 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. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2010-05-04
_journal_date_accepted     2010-07-05
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2010
_journal_volume     66
_journal_issue      8
_journal_page_first     m218
_journal_page_last     m221
_journal_paper_category     FM
_journal_coeditor_code     BG3125
_publ_contact_author_name     'Professor Yan-Tuan Li'
_publ_contact_author_address
;
Marine Drug and Food Institute
Ocean University of China
266003 Qingdao
People's Republic of China
;
_publ_contact_author_email     yantuanli@ouc.edu.cn
_publ_contact_author_fax     ?
_publ_contact_author_phone     '86 0532 82031695'
_publ_section_title
;\
[μ₃-cis-N-(2-Aminoethyl)-N'-(2-carboxylatophenyl)\
oxamidato(3-)]bis(2,2'-diamino-4,4'-bithiazole)tetracopper(II)
bis(2,4,6-trinitrophenolate)
;
loop_
    _publ_author_name
    _publ_author_address
    'Xiao-Wen Li'
;
Marine Drug and Food Institute
Ocean University of China
266003 Qingdao
People's Republic of China
;
    'Yan-Tuan Li'
;
Marine Drug and Food Institute
Ocean University of China
266003 Qingdao
People's Republic of China
;
    'Zhi-Yong Wu'
;
Marine Drug and Food Institute
Ocean University of China
266003 Qingdao
People's Republic of China
;
    'Fu-Bin Jiang'
;
College of Chemistry
Beijing Normal University
100875 Beijing
People's Republic of China
;
data_II
_chemical_name_systematic
;
[μ₃-cis-N-(2-Aminoethyl)-N'-(2-
carboxylatophenyl)oxamidato(3-)]bis(2,2'-diamino-4,4'-
bithiazole)tetracopper(II) bis(2,4,6-trinitrophenolate)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C46 H36 Cu4 N20 O22 S4'
_chemical_formula_sum     'C46 H36 Cu4 N20 O22 S4'
_chemical_formula_iupac
                          '[Cu4 (C11 H10 N3 O4)2 (C6 H6 N4 S2)2] (C6 H2 N3 O7)2'
_chemical_formula_weight     1603.34
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.5528(2)
_cell_length_b     10.9391(2)
_cell_length_c     13.1938(2)
_cell_angle_alpha     102.3670(10)
_cell_angle_beta     98.1340(10)
_cell_angle_gamma     105.0590(10)
_cell_volume     1404.91(4)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     4260
_cell_measurement_theta_min     2.216
_cell_measurement_theta_max     27.328
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.13
_exptl_crystal_size_min     0.11
_exptl_crystal_density_diffrn     1.895
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1616
_exptl_absorpt_coefficient_mu     1.744
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min     0.7799
_exptl_absorpt_correction_T_max     0.8313
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(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     'Bruker APEX area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     13345
_diffrn_reflns_av_R_equivalents     0.0212
_diffrn_reflns_av_sigmaI/netI     0.0352
_diffrn_reflns_theta_min     2.00
_diffrn_reflns_theta_max     27.69
_diffrn_reflns_theta_full     27.69
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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     6527
_reflns_number_gt     4897
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0581
_refine_ls_R_factor_gt     0.0394
_refine_ls_wR_factor_gt     0.0946
_refine_ls_wR_factor_ref     0.1033
_refine_ls_goodness_of_fit_ref     1.041
_refine_ls_restrained_S_all     1.041
_refine_ls_number_reflns     6527
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0478P)²+0.7576P] 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     0.690
_refine_diff_density_min     -0.497
_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'
    'Cu' 'Cu' 0.3201 1.2651
                         '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'
_computing_data_collection     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     'SAINT (Bruker, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
XP (Siemens, 1994) and CAMERON (Watkin et al.,  1993)
;
_computing_publication_material     'WINGX (Farrugia, 1999)'
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_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.22895(3) 0.41106(4) 0.46732(3) 0.03526(11) Uani d . 1 . .
    Cu Cu2 -0.26026(3) 0.14071(3) 0.26626(3) 0.03419(11) Uani d . 1 . .
    S S1 -0.38321(9) -0.14325(8) -0.06068(6) 0.0467(2) Uani d . 1 . .
    S S2 -0.66596(9) -0.03211(9) 0.33423(7) 0.0524(2) Uani d . 1 . .
    O O1 0.3204(2) 0.5277(2) 0.59916(16) 0.0448(5) Uani d . 1 . .
    O O2 0.3329(2) 0.6768(2) 0.74471(16) 0.0429(5) Uani d . 1 . .
    O O3 -0.16820(18) 0.2453(2) 0.41578(15) 0.0365(5) Uani d . 1 . .
    O O4 -0.08239(19) 0.1913(2) 0.23957(16) 0.0436(5) Uani d . 1 . .
    N N1 0.0520(2) 0.3633(2) 0.50777(18) 0.0309(5) Uani d . 1 . .
    N N2 0.1319(2) 0.3107(3) 0.32969(19) 0.0417(6) Uani d . 1 . .
    N N3 0.3836(3) 0.4377(3) 0.3888(2) 0.0512(7) Uani d . 1 . .
    H H3A 0.4063 0.5176 0.3702 0.061 Uiso d R 1 . .
    H H3B 0.4597 0.4374 0.4203 0.061 Uiso d R 1 . .
    N N4 -0.3270(2) 0.0126(2) 0.12505(18) 0.0345(5) Uani d . 1 . .
    N N5 -0.4364(2) 0.0505(2) 0.28938(18) 0.0347(5) Uani d . 1 . .
    N N6 -0.1632(3) 0.0623(3) 0.0255(2) 0.0637(9) Uani d . 1 . .
    H H6A -0.1139 0.1286 0.0760 0.076 Uiso calc R 1 . .
    H H6B -0.1374 0.0428 -0.0333 0.076 Uiso calc R 1 . .
    N N7 -0.4540(3) 0.1706(3) 0.4526(2) 0.0573(8) Uani d . 1 . .
    H H7A -0.3737 0.2221 0.4633 0.069 Uiso calc R 1 . .
    H H7B -0.5021 0.1817 0.4992 0.069 Uiso calc R 1 . .
    C C1 0.2701(3) 0.5724(3) 0.6772(2) 0.0354(6) Uani d . 1 . .
    C C2 0.1346(3) 0.4971(3) 0.6914(2) 0.0340(6) Uani d . 1 . .
    C C3 0.0312(3) 0.4010(3) 0.6121(2) 0.0315(6) Uani d . 1 . .
    C C4 -0.0898(3) 0.3456(3) 0.6401(2) 0.0404(7) Uani d . 1 . .
    H H4 -0.1579 0.2808 0.5891 0.049 Uiso calc R 1 . .
    C C5 -0.1106(4) 0.3848(3) 0.7415(3) 0.0488(8) Uani d . 1 . .
    H H5 -0.1930 0.3487 0.7575 0.059 Uiso calc R 1 . .
    C C6 -0.0090(4) 0.4775(3) 0.8191(3) 0.0515(9) Uani d . 1 . .
    H H6 -0.0217 0.5031 0.8878 0.062 Uiso calc R 1 . .
    C C7 0.1106(3) 0.5314(3) 0.7936(2) 0.0452(8) Uani d . 1 . .
    H H7 0.1787 0.5934 0.8464 0.054 Uiso calc R 1 . .
    C C8 -0.0429(3) 0.2918(3) 0.4250(2) 0.0307(6) Uani d . 1 . .
    C C9 0.0062(3) 0.2619(3) 0.3221(2) 0.0346(6) Uani d . 1 . .
    C C10 0.2024(3) 0.2938(4) 0.2424(3) 0.0550(9) Uani d . 1 . .
    H H10A 0.1735 0.2028 0.2015 0.066 Uiso calc R 1 . .
    H H10B 0.1846 0.3474 0.1956 0.066 Uiso calc R 1 . .
    C C11 0.3447(3) 0.3347(4) 0.2907(3) 0.0665(12) Uani d . 1 . .
    H H11A 0.3686 0.2591 0.3046 0.080 Uiso calc R 1 . .
    H H11B 0.3958 0.3648 0.2404 0.080 Uiso calc R 1 . .
    C C12 -0.2785(3) -0.0093(3) 0.0381(2) 0.0396(7) Uani d . 1 . .
    C C13 -0.4978(3) -0.1673(3) 0.0187(2) 0.0433(7) Uani d . 1 . .
    H H13 -0.5796 -0.2331 -0.0006 0.052 Uiso calc R 1 . .
    C C14 -0.4525(3) -0.0777(3) 0.1124(2) 0.0330(6) Uani d . 1 . .
    C C15 -0.5151(3) -0.0528(3) 0.2039(2) 0.0349(6) Uani d . 1 . .
    C C16 -0.6385(3) -0.1089(3) 0.2153(3) 0.0462(8) Uani d . 1 . .
    H H16 -0.7012 -0.1801 0.1656 0.055 Uiso calc R 1 . .
    C C17 -0.5034(3) 0.0742(3) 0.3645(2) 0.0383(7) Uani d . 1 . .
    O O5 0.4570(3) 0.2887(3) 0.6403(2) 0.0698(8) Uani d . 1 . .
    O O6 0.6094(3) 0.4168(3) 0.8458(3) 0.1073(13) Uani d . 1 . .
    O O7 0.4962(3) 0.5427(3) 0.9042(2) 0.0782(9) Uani d . 1 . .
    O O8 0.0844(3) 0.2525(3) 0.9667(2) 0.0783(9) Uani d . 1 . .
    O O9 -0.0432(3) 0.0973(3) 0.8332(2) 0.0737(8) Uani d . 1 . .
    O O10 0.1325(4) -0.0136(3) 0.5140(2) 0.0843(9) Uani d . 1 . .
    O O11 0.2391(4) 0.1629(3) 0.4759(2) 0.0838(10) Uani d . 1 . .
    N N8 0.5042(3) 0.4390(3) 0.8536(3) 0.0607(8) Uani d . 1 . .
    N N9 0.0618(3) 0.1872(3) 0.8752(2) 0.0554(8) Uani d . 1 . .
    N N10 0.1995(4) 0.1024(3) 0.5396(2) 0.0585(8) Uani d . 1 . .
    C C18 0.3652(4) 0.2681(3) 0.6916(3) 0.0480(8) Uani d . 1 . .
    C C19 0.3788(3) 0.3362(3) 0.8004(3) 0.0479(8) Uani d . 1 . .
    C C20 0.2815(3) 0.3142(3) 0.8582(3) 0.0462(8) Uani d . 1 . .
    H H20 0.2953 0.3647 0.9275 0.055 Uiso calc R 1 . .
    C C21 0.1621(3) 0.2159(3) 0.8123(3) 0.0438(7) Uani d . 1 . .
    C C22 0.1367(3) 0.1444(3) 0.7084(3) 0.0442(7) Uani d . 1 . .
    H H22 0.0561 0.0785 0.6781 0.053 Uiso calc R 1 . .
    C C23 0.2344(4) 0.1732(3) 0.6502(2) 0.0456(8) Uani d . 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
    Cu1 O1 . 1.876(2) y
    Cu1 N1 . 1.985(2) y
    Cu1 N2 . 1.894(2) y
    Cu1 N3 . 2.045(2) y
    Cu2 O2 2_566 2.341(2) y
    Cu2 O3 . 2.0145(19) y
    Cu2 O4 . 1.919(2) y
    Cu2 N4 . 1.982(2) y
    Cu2 N5 . 1.964(2) y
    C8 O3 . 1.265(3) ?
    C8 N1 . 1.313(3) ?
    C8 C9 . 1.522(4) ?
    C9 O4 . 1.278(3) ?
    C9 N2 . 1.275(4) ?
    S1 C13 . 1.715(3) ?
    S1 C12 . 1.732(3) ?
    S2 C16 . 1.715(3) ?
    S2 C17 . 1.739(3) ?
    O1 C1 . 1.285(3) ?
    O2 C1 . 1.242(3) ?
    N1 C3 . 1.415(3) ?
    N2 C10 . 1.462(4) ?
    N3 C11 . 1.448(4) ?
    N3 H3A . 0.9381 ?
    N3 H3B . 0.8517 ?
    N4 C12 . 1.323(4) ?
    N4 C14 . 1.394(3) ?
    N5 C17 . 1.317(4) ?
    N5 C15 . 1.393(4) ?
    N6 C12 . 1.319(4) ?
    N6 H6A . 0.8600 ?
    N6 H6B . 0.8600 ?
    N7 C17 . 1.324(4) ?
    N7 H7A . 0.8600 ?
    N7 H7B . 0.8600 ?
    C1 C2 . 1.513(4) ?
    C2 C7 . 1.397(4) ?
    C2 C3 . 1.414(4) ?
    C3 C4 . 1.400(4) ?
    C4 C5 . 1.382(4) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.381(5) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.368(5) ?
    C6 H6 . 0.9300 ?
    C7 H7 . 0.9300 ?
    C10 C11 . 1.456(5) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C13 C14 . 1.337(4) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.465(4) ?
    C15 C16 . 1.332(4) ?
    C16 H16 . 0.9300 ?
    O5 C18 . 1.259(4) ?
    O6 N8 . 1.210(4) ?
    O7 N8 . 1.217(4) ?
    O8 N9 . 1.218(4) ?
    O9 N9 . 1.236(4) ?
    O10 N10 . 1.228(4) ?
    O11 N10 . 1.230(4) ?
    N8 C19 . 1.461(5) ?
    N9 C21 . 1.447(4) ?
    N10 C23 . 1.443(4) ?
    C18 C19 . 1.437(5) ?
    C18 C23 . 1.442(5) ?
    C19 C20 . 1.367(4) ?
    C20 C21 . 1.383(5) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.376(4) ?
    C22 C23 . 1.382(4) ?
    C22 H22 . 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
    O1 Cu1 N1 . . 95.46(9) y
    N1 Cu1 N2 . . 84.42(10) y
    N2 Cu1 N3 . . 81.51(10) y
    O3 Cu2 O4 . . 83.44(8) y
    N4 Cu2 N5 . . 82.54(9) y
    O2 Cu2 O4 2_566 . 102.56(9) y
    O2 Cu2 N5 2_566 . 89.85(9) y
    O2 Cu2 N4 2_566 . 107.11(9) y
    O2 Cu2 O3 2_566 . 85.08(8) y
    C1 O1 Cu1 . . 127.92(18) ?
    C1 O2 Cu2 . 2_566 116.40(19) ?
    O1 Cu1 N2 . . 173.15(11) y
    O1 Cu1 N3 . . 98.33(9) y
    N1 Cu1 N3 . . 165.85(10) y
    O4 Cu2 N5 . . 167.33(10) y
    O4 Cu2 N4 . . 91.25(9) y
    N5 Cu2 O3 . . 100.37(9) y
    N4 Cu2 O3 . . 167.55(9) y
    C13 S1 C12 . . 90.33(14) ?
    C16 S2 C17 . . 89.88(15) ?
    C8 O3 Cu2 . . 111.99(17) ?
    C9 O4 Cu2 . . 113.42(17) ?
    C8 N1 C3 . . 124.6(2) ?
    C8 N1 Cu1 . . 111.00(18) ?
    C3 N1 Cu1 . . 124.39(18) ?
    C9 N2 C10 . . 125.2(3) ?
    C9 N2 Cu1 . . 114.98(19) ?
    C10 N2 Cu1 . . 119.81(19) ?
    C11 N3 Cu1 . . 108.12(19) ?
    C11 N3 H3A . . 106.7 ?
    Cu1 N3 H3A . . 115.1 ?
    C11 N3 H3B . . 106.8 ?
    Cu1 N3 H3B . . 117.9 ?
    H3A N3 H3B . . 101.5 ?
    C12 N4 C14 . . 110.8(2) ?
    C12 N4 Cu2 . . 134.5(2) ?
    C14 N4 Cu2 . . 114.69(18) ?
    C17 N5 C15 . . 111.4(2) ?
    C17 N5 Cu2 . . 133.8(2) ?
    C15 N5 Cu2 . . 114.45(18) ?
    C12 N6 H6A . . 120.0 ?
    C12 N6 H6B . . 120.0 ?
    H6A N6 H6B . . 120.0 ?
    C17 N7 H7A . . 120.0 ?
    C17 N7 H7B . . 120.0 ?
    H7A N7 H7B . . 120.0 ?
    O2 C1 O1 . . 121.0(3) ?
    O2 C1 C2 . . 118.0(3) ?
    O1 C1 C2 . . 121.0(2) ?
    C7 C2 C3 . . 118.2(3) ?
    C7 C2 C1 . . 115.0(3) ?
    C3 C2 C1 . . 126.8(3) ?
    C4 C3 C2 . . 118.3(3) ?
    C4 C3 N1 . . 121.9(2) ?
    C2 C3 N1 . . 119.8(2) ?
    C5 C4 C3 . . 121.6(3) ?
    C5 C4 H4 . . 119.2 ?
    C3 C4 H4 . . 119.2 ?
    C6 C5 C4 . . 119.9(3) ?
    C6 C5 H5 . . 120.0 ?
    C4 C5 H5 . . 120.0 ?
    C7 C6 C5 . . 119.2(3) ?
    C7 C6 H6 . . 120.4 ?
    C5 C6 H6 . . 120.4 ?
    C6 C7 C2 . . 122.7(3) ?
    C6 C7 H7 . . 118.7 ?
    C2 C7 H7 . . 118.7 ?
    O3 C8 N1 . . 131.1(3) ?
    O3 C8 C9 . . 114.5(2) ?
    N1 C8 C9 . . 114.4(2) ?
    N2 C9 O4 . . 128.2(3) ?
    N2 C9 C8 . . 115.2(2) ?
    O4 C9 C8 . . 116.6(2) ?
    C11 C10 N2 . . 106.4(3) ?
    C11 C10 H10A . . 110.5 ?
    N2 C10 H10A . . 110.5 ?
    C11 C10 H10B . . 110.5 ?
    N2 C10 H10B . . 110.5 ?
    H10A C10 H10B . . 108.6 ?
    N3 C11 C10 . . 114.3(3) ?
    N3 C11 H11A . . 108.7 ?
    C10 C11 H11A . . 108.7 ?
    N3 C11 H11B . . 108.7 ?
    C10 C11 H11B . . 108.7 ?
    H11A C11 H11B . . 107.6 ?
    N6 C12 N4 . . 124.6(3) ?
    N6 C12 S1 . . 122.4(2) ?
    N4 C12 S1 . . 113.0(2) ?
    C14 C13 S1 . . 110.2(2) ?
    C14 C13 H13 . . 124.9 ?
    S1 C13 H13 . . 124.9 ?
    C13 C14 N4 . . 115.7(3) ?
    C13 C14 C15 . . 131.0(3) ?
    N4 C14 C15 . . 113.2(2) ?
    C16 C15 N5 . . 115.2(3) ?
    C16 C15 C14 . . 129.7(3) ?
    N5 C15 C14 . . 114.9(2) ?
    C15 C16 S2 . . 110.7(2) ?
    C15 C16 H16 . . 124.6 ?
    S2 C16 H16 . . 124.6 ?
    N5 C17 N7 . . 123.8(3) ?
    N5 C17 S2 . . 112.8(2) ?
    N7 C17 S2 . . 123.4(2) ?
    O6 N8 O7 . . 123.7(4) ?
    O6 N8 C19 . . 118.9(3) ?
    O7 N8 C19 . . 117.4(3) ?
    O8 N9 O9 . . 123.1(3) ?
    O8 N9 C21 . . 118.7(3) ?
    O9 N9 C21 . . 118.2(3) ?
    O10 N10 O11 . . 123.7(3) ?
    O10 N10 C23 . . 118.9(3) ?
    O11 N10 C23 . . 117.4(3) ?
    O5 C18 C19 . . 123.7(3) ?
    O5 C18 C23 . . 125.0(3) ?
    C19 C18 C23 . . 111.3(3) ?
    C20 C19 C18 . . 124.8(3) ?
    C20 C19 N8 . . 116.8(3) ?
    C18 C19 N8 . . 118.4(3) ?
    C19 C20 C21 . . 119.0(3) ?
    C19 C20 H20 . . 120.5 ?
    C21 C20 H20 . . 120.5 ?
    C22 C21 C20 . . 121.5(3) ?
    C22 C21 N9 . . 119.3(3) ?
    C20 C21 N9 . . 119.2(3) ?
    C21 C22 C23 . . 118.1(3) ?
    C21 C22 H22 . . 120.9 ?
    C23 C22 H22 . . 120.9 ?
    C22 C23 C18 . . 125.0(3) ?
    C22 C23 N10 . . 116.1(3) ?
    C18 C23 N10 . . 118.8(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
    Cu1 O1 C1 O2 . . . . -157.0(2) ?
    Cu2 O2 C1 O1 2_566 . . . 104.8(3) ?
    O1 C1 C2 C3 . . . . -22.1(5) ?
    O1 C1 C2 C7 . . . . 160.2(3) ?
    O2 C1 C2 C3 . . . . 159.8(3) ?
    O2 C1 C2 C7 . . . . -17.9(4) ?
    O6 N8 C19 C18 . . . . -47.5(5) ?
    O6 N8 C19 C20 . . . . 133.9(4) ?
    O7 N8 C19 C18 . . . . 133.0(4) ?
    O7 N8 C19 C20 . . . . -45.6(5) ?
    O8 N9 C21 C20 . . . . 1.5(5) ?
    O8 N9 C21 C22 . . . . -178.8(3) ?
    O9 N9 C21 C20 . . . . -178.7(3) ?
    O9 N9 C21 C22 . . . . 1.0(5) ?
    O10 N10 C23 C18 . . . . 142.4(4) ?
    O10 N10 C23 C22 . . . . -38.3(5) ?
    O11 N10 C23 C18 . . . . -37.8(5) ?
    O11 N10 C23 C22 . . . . 141.6(3) ?
    N1 Cu1 O1 C1 . . . . -10.6(3) ?
    N3 Cu1 O1 C1 . . . . 166.2(3) ?
    O4 Cu2 O3 C8 . . . . -1.4(2) ?
    N5 Cu2 O3 C8 . . . . 166.41(19) ?
    N4 Cu2 O3 C8 . . . . 63.9(5) ?
    O2 Cu2 O3 C8 2_566 . . . -104.6(2) ?
    N5 Cu2 O4 C9 . . . . -108.0(4) ?
    N4 Cu2 O4 C9 . . . . -168.3(2) ?
    O3 Cu2 O4 C9 . . . . 0.4(2) ?
    O2 Cu2 O4 C9 2_566 . . . 83.8(2) ?
    O1 Cu1 N1 C8 . . . . 171.8(2) ?
    N2 Cu1 N1 C8 . . . . -1.3(2) ?
    N3 Cu1 N1 C8 . . . . 4.8(6) ?
    O1 Cu1 N1 C3 . . . . -8.4(2) ?
    N2 Cu1 N1 C3 . . . . 178.5(2) ?
    N3 Cu1 N1 C3 . . . . -175.4(4) ?
    N1 Cu1 N2 C9 . . . . 1.0(2) ?
    N3 Cu1 N2 C9 . . . . -177.5(3) ?
    N1 Cu1 N2 C10 . . . . -178.6(3) ?
    N3 Cu1 N2 C10 . . . . 2.9(3) ?
    O1 Cu1 N3 C11 . . . . 167.3(3) ?
    N2 Cu1 N3 C11 . . . . -19.7(3) ?
    N1 Cu1 N3 C11 . . . . -25.8(6) ?
    O4 Cu2 N4 C12 . . . . -13.3(3) ?
    N5 Cu2 N4 C12 . . . . 177.8(3) ?
    O3 Cu2 N4 C12 . . . . -77.7(5) ?
    O2 Cu2 N4 C12 2_566 . . . 90.3(3) ?
    O4 Cu2 N4 C14 . . . . 165.5(2) ?
    N5 Cu2 N4 C14 . . . . -3.4(2) ?
    O3 Cu2 N4 C14 . . . . 101.1(4) ?
    O2 Cu2 N4 C14 2_566 . . . -90.9(2) ?
    O4 Cu2 N5 C17 . . . . 128.4(4) ?
    N4 Cu2 N5 C17 . . . . -170.4(3) ?
    O3 Cu2 N5 C17 . . . . 21.8(3) ?
    O2 Cu2 N5 C17 2_566 . . . -63.1(3) ?
    O4 Cu2 N5 C15 . . . . -59.9(5) ?
    N4 Cu2 N5 C15 . . . . 1.3(2) ?
    O3 Cu2 N5 C15 . . . . -166.4(2) ?
    O2 Cu2 N5 C15 2_566 . . . 108.6(2) ?
    Cu2 O2 C1 C2 2_566 . . . -77.1(3) ?
    Cu1 O1 C1 C2 . . . . 25.0(4) ?
    C7 C2 C3 C4 . . . . 0.2(4) ?
    C1 C2 C3 C4 . . . . -177.5(3) ?
    C7 C2 C3 N1 . . . . -179.8(3) ?
    C1 C2 C3 N1 . . . . 2.6(4) ?
    C8 N1 C3 C4 . . . . 11.6(4) ?
    Cu1 N1 C3 C4 . . . . -168.2(2) ?
    C8 N1 C3 C2 . . . . -168.5(3) ?
    Cu1 N1 C3 C2 . . . . 11.8(4) ?
    C2 C3 C4 C5 . . . . 1.5(5) ?
    N1 C3 C4 C5 . . . . -178.6(3) ?
    C3 C4 C5 C6 . . . . -2.2(5) ?
    C4 C5 C6 C7 . . . . 1.3(5) ?
    C5 C6 C7 C2 . . . . 0.4(5) ?
    C3 C2 C7 C6 . . . . -1.1(5) ?
    C1 C2 C7 C6 . . . . 176.8(3) ?
    Cu2 O3 C8 N1 . . . . -179.3(3) ?
    Cu2 O3 C8 C9 . . . . 1.9(3) ?
    C3 N1 C8 O3 . . . . 2.7(5) ?
    Cu1 N1 C8 O3 . . . . -177.5(3) ?
    C3 N1 C8 C9 . . . . -178.5(2) ?
    Cu1 N1 C8 C9 . . . . 1.3(3) ?
    C10 N2 C9 O4 . . . . -0.7(6) ?
    Cu1 N2 C9 O4 . . . . 179.6(3) ?
    C10 N2 C9 C8 . . . . 179.0(3) ?
    Cu1 N2 C9 C8 . . . . -0.6(4) ?
    Cu2 O4 C9 N2 . . . . -179.7(3) ?
    Cu2 O4 C9 C8 . . . . 0.5(3) ?
    O3 C8 C9 N2 . . . . 178.4(3) ?
    N1 C8 C9 N2 . . . . -0.6(4) ?
    O3 C8 C9 O4 . . . . -1.7(4) ?
    N1 C8 C9 O4 . . . . 179.3(3) ?
    C9 N2 C10 C11 . . . . -165.2(3) ?
    Cu1 N2 C10 C11 . . . . 14.4(4) ?
    Cu1 N3 C11 C10 . . . . 34.3(4) ?
    N2 C10 C11 N3 . . . . -31.6(5) ?
    C14 N4 C12 N6 . . . . 178.2(3) ?
    Cu2 N4 C12 N6 . . . . -3.0(5) ?
    C14 N4 C12 S1 . . . . -1.4(3) ?
    Cu2 N4 C12 S1 . . . . 177.46(17) ?
    C13 S1 C12 N6 . . . . -178.3(3) ?
    C13 S1 C12 N4 . . . . 1.2(3) ?
    C12 S1 C13 C14 . . . . -0.7(3) ?
    S1 C13 C14 N4 . . . . 0.1(4) ?
    S1 C13 C14 C15 . . . . 176.5(3) ?
    C12 N4 C14 C13 . . . . 0.8(4) ?
    Cu2 N4 C14 C13 . . . . -178.2(2) ?
    C12 N4 C14 C15 . . . . -176.2(3) ?
    Cu2 N4 C14 C15 . . . . 4.7(3) ?
    C17 N5 C15 C16 . . . . -1.8(4) ?
    Cu2 N5 C15 C16 . . . . -175.4(2) ?
    C17 N5 C15 C14 . . . . 174.5(3) ?
    Cu2 N5 C15 C14 . . . . 0.9(3) ?
    C13 C14 C15 C16 . . . . -4.6(6) ?
    N4 C14 C15 C16 . . . . 171.9(3) ?
    C13 C14 C15 N5 . . . . 179.9(3) ?
    N4 C14 C15 N5 . . . . -3.6(4) ?
    N5 C15 C16 S2 . . . . 1.6(4) ?
    C14 C15 C16 S2 . . . . -174.0(3) ?
    C17 S2 C16 C15 . . . . -0.7(3) ?
    C15 N5 C17 N7 . . . . -177.2(3) ?
    Cu2 N5 C17 N7 . . . . -5.3(5) ?
    C15 N5 C17 S2 . . . . 1.1(3) ?
    Cu2 N5 C17 S2 . . . . 173.04(16) ?
    C16 S2 C17 N5 . . . . -0.2(3) ?
    C16 S2 C17 N7 . . . . 178.1(3) ?
    O5 C18 C19 C20 . . . . -178.9(3) ?
    C23 C18 C19 C20 . . . . 0.4(5) ?
    O5 C18 C19 N8 . . . . 2.5(5) ?
    C23 C18 C19 N8 . . . . -178.1(3) ?
    C18 C19 C20 C21 . . . . 3.0(5) ?
    N8 C19 C20 C21 . . . . -178.5(3) ?
    C19 C20 C21 C22 . . . . -3.3(5) ?
    C19 C20 C21 N9 . . . . 176.5(3) ?
    C20 C21 C22 C23 . . . . 0.1(5) ?
    N9 C21 C22 C23 . . . . -179.6(3) ?
    C21 C22 C23 C18 . . . . 3.7(5) ?
    C21 C22 C23 N10 . . . . -175.6(3) ?
    O5 C18 C23 C22 . . . . 175.5(3) ?
    C19 C18 C23 C22 . . . . -3.8(5) ?
    O5 C18 C23 N10 . . . . -5.2(5) ?
    C19 C18 C23 N10 . . . . 175.5(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
    N3 H3B O1 2_666 0.85 2.31 3.025(3) 141.3
    N3 H3A O5 2_666 0.94 2.28 3.161(4) 156.8
    N6 H6A O4 . 0.86 2.07 2.772(3) 138.4
    N6 H6B O9 1_554 0.86 2.25 3.043(4) 152.3
    N7 H7A O3 . 0.86 2.31 3.050(3) 144.7
    N7 H7B O5 1_455 0.86 2.14 2.932(3) 153.2
