##############################################################################
###                                                                        ###
###           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/  #
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# This file may be used for bona fide research purposes within the           #
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data_global
_audit_creation_method     'from SHELXL-97 with Word-Perfect Macro PRPKAPPA'
_journal_date_recd_electronic     2010-12-31
_journal_date_accepted     2011-02-21
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2011
_journal_volume     67
_journal_issue      4
_journal_page_first     m90
_journal_page_last     m92
_journal_paper_category     FM
_journal_coeditor_code     BM3100
_publ_contact_author_name     'Yu-Bin Dong'
_publ_contact_author_address
;
College of Chemistry, Chemical Engineering and Materials Science
Shandong Normal University
Jinan 250014
People's Republic of China
;
_publ_contact_author_email     yubindong@sdnu.edu.cn
_publ_contact_author_fax     '086-0531-86180538'
_publ_contact_author_phone     '086-0531-86180538'
_publ_section_title
;
Bis(μ-2-{5-[(pyridin-4-ylmethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}phenolato)\
bis[(acetylacetonato)copper(II)]: a novel binuclear metallocycle
;
loop_
    _publ_author_name
    _publ_author_address
    'Jing Xiao'
;
College of Chemistry, Chemical Engineering and Materials Science
Key Laboratory of Molecular and Nano Probes
Engineering Research Center of Pesticide and Medicine Intermediate Clean
Production
Ministry of Education
Shandong Provincial Key Laboratory of Clean Production of Fine Chemicals
Shandong Normal University
Jinan 250014
People's Republic of China
;
    'Jian-Ping Ma'
;
College of Chemistry, Chemical Engineering and Materials Science
Key Laboratory of Molecular and Nano Probes
Engineering Research Center of Pesticide and Medicine Intermediate Clean
Production
Ministry of Education
Shandong Provincial Key Laboratory of Clean Production of Fine Chemicals
Shandong Normal University
Jinan 250014
People's Republic of China
;
    'Ru-Qi Huang'
;
College of Chemistry, Chemical Engineering and Materials Science
Key Laboratory of Molecular and Nano Probes
Engineering Research Center of Pesticide and Medicine Intermediate Clean
Production
Ministry of Education
Shandong Provincial Key Laboratory of Clean Production of Fine Chemicals
Shandong Normal University
Jinan 250014
People's Republic of China
;
    'Yu-Bin Dong'
;
College of Chemistry, Chemical Engineering and Materials Science
Key Laboratory of Molecular and Nano Probes
Engineering Research Center of Pesticide and Medicine Intermediate Clean
Production
Ministry of Education
Shandong Provincial Key Laboratory of Clean Production of Fine Chemicals
Shandong Normal University
Jinan 250014
People's Republic of China
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
bis(μ-2-{5-[(pyridin-4-ylmethyl)sulfanyl]-1,3,4-oxadiazol-
2-yl}phenolato)bis[(acetylacetonato)copper(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C38 H34 Cu2 N6 O8 S2'
_chemical_formula_sum     'C38 H34 Cu2 N6 O8 S2'
_chemical_formula_iupac     '[Cu2 (C14 H10 N3 O2 S)2 (C5 H7 O2)2]'
_chemical_formula_weight     893.91
_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     9.934(2)
_cell_length_b     10.069(2)
_cell_length_c     11.627(2)
_cell_angle_alpha     68.146(3)
_cell_angle_beta     88.758(3)
_cell_angle_gamma     62.741(3)
_cell_volume     943.9(3)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     1676
_cell_measurement_theta_min     2.448
_cell_measurement_theta_max     25.361
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     blue
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.573
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     458
_exptl_absorpt_coefficient_mu     1.299
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2003)'
_exptl_absorpt_correction_T_min     0.6592
_exptl_absorpt_correction_T_max     0.9261
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4983
_diffrn_reflns_av_R_equivalents     0.020
_diffrn_reflns_av_sigmaI/netI     0.050
_diffrn_reflns_theta_min     1.92
_diffrn_reflns_theta_max     25.50
_diffrn_reflns_theta_full     25.50
_diffrn_measured_fraction_theta_max     0.982
_diffrn_measured_fraction_theta_full     0.982
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
;
_reflns_number_total     3455
_reflns_number_gt     2864
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0601
_refine_ls_R_factor_gt     0.0488
_refine_ls_wR_factor_gt     0.1161
_refine_ls_wR_factor_ref     0.1238
_refine_ls_goodness_of_fit_ref     1.033
_refine_ls_restrained_S_all     1.033
_refine_ls_number_reflns     3455
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0598P)²+0.7514P] 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     1.03
_refine_diff_density_min     -0.29
_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, 2003)'
_computing_cell_refinement     'SAINT (Bruker, 2003)'
_computing_data_reduction     'SAINT (Bruker, 2003)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.6607(4) 0.5480(4) 0.7398(3) 0.0368(8) Uani d . 1 . .
    C C2 0.5991(5) 0.4954(5) 0.6680(4) 0.0479(10) Uani d . 1 . .
    H H2 0.5868 0.5420 0.5807 0.058 Uiso calc R 1 . .
    C C3 0.5572(6) 0.3772(6) 0.7242(4) 0.0581(12) Uani d . 1 . .
    H H3 0.5163 0.3460 0.6742 0.070 Uiso calc R 1 . .
    C C4 0.5746(6) 0.3040(6) 0.8533(4) 0.0598(12) Uani d . 1 . .
    H H4 0.5453 0.2243 0.8899 0.072 Uiso calc R 1 . .
    C C5 0.6350(5) 0.3490(5) 0.9275(4) 0.0519(11) Uani d . 1 . .
    H H5 0.6470 0.2994 1.0146 0.062 Uiso calc R 1 . .
    C C6 0.6789(4) 0.4696(4) 0.8724(3) 0.0353(8) Uani d . 1 . .
    C C7 0.7438(4) 0.5157(4) 0.9502(3) 0.0336(8) Uani d . 1 . .
    C C8 0.8366(4) 0.5104(4) 1.1162(3) 0.0362(8) Uani d . 1 . .
    C C9 0.9276(4) 0.6064(5) 1.2723(4) 0.0398(9) Uani d . 1 . .
    H H9A 1.0002 0.5685 1.3467 0.048 Uiso calc R 1 . .
    H H9B 0.9716 0.6410 1.1990 0.048 Uiso calc R 1 . .
    C C10 0.7793(4) 0.7502(4) 1.2679(3) 0.0334(8) Uani d . 1 . .
    C C11 0.7207(4) 0.7511(4) 1.3769(3) 0.0381(8) Uani d . 1 . .
    H H11 0.7750 0.6648 1.4543 0.046 Uiso calc R 1 . .
    C C12 0.5824(4) 0.8800(4) 1.3702(3) 0.0374(8) Uani d . 1 . .
    H H12 0.5449 0.8780 1.4445 0.045 Uiso calc R 1 . .
    C C13 0.5575(5) 1.0070(5) 1.1601(4) 0.0429(9) Uani d . 1 . .
    H H13 0.5016 1.0960 1.0843 0.051 Uiso calc R 1 . .
    C C14 0.6956(4) 0.8837(5) 1.1572(3) 0.0394(9) Uani d . 1 . .
    H H14 0.7316 0.8906 1.0818 0.047 Uiso calc R 1 . .
    C C15 0.9525(6) 1.0465(7) 0.8115(5) 0.0678(14) Uani d . 1 . .
    H H15A 0.9030 1.0575 0.8817 0.102 Uiso calc R 1 . .
    H H15B 0.9452 1.1493 0.7573 0.102 Uiso calc R 1 . .
    H H15C 1.0589 0.9648 0.8416 0.102 Uiso calc R 1 . .
    C C16 0.8747(5) 0.9960(5) 0.7390(4) 0.0448(10) Uani d . 1 . .
    C C17 0.8383(5) 1.0743(6) 0.6085(4) 0.0546(11) Uani d . 1 . .
    H H17 0.8560 1.1625 0.5703 0.066 Uiso calc R 1 . .
    C C18 0.7776(4) 1.0318(5) 0.5303(4) 0.0407(9) Uani d . 1 . .
    C C19 0.7474(6) 1.1219(6) 0.3909(4) 0.0592(12) Uani d . 1 . .
    H H19A 0.8032 1.0463 0.3536 0.089 Uiso calc R 1 . .
    H H19B 0.7804 1.2027 0.3699 0.089 Uiso calc R 1 . .
    H H19C 0.6392 1.1747 0.3592 0.089 Uiso calc R 1 . .
    Cu Cu1 0.74960(5) 0.78995(5) 0.74221(4) 0.03533(17) Uani d . 1 . .
    N N1 0.7770(3) 0.6339(3) 0.9165(3) 0.0348(7) Uani d . 1 . .
    N N3 0.4987(3) 1.0079(4) 1.2632(3) 0.0376(7) Uani d . 1 . .
    N N4 0.8382(4) 0.6303(4) 1.0261(3) 0.0399(7) Uani d . 1 . .
    O O1 0.7454(3) 0.9161(3) 0.5690(2) 0.0419(6) Uani d . 1 . .
    O O2 0.8497(3) 0.8818(3) 0.8052(3) 0.0470(7) Uani d . 1 . .
    O O3 0.6969(3) 0.6615(3) 0.6816(2) 0.0437(6) Uani d . 1 . .
    O O7 0.7792(3) 0.4311(3) 1.0781(2) 0.0374(6) Uani d . 1 . .
    S S1 0.89967(12) 0.43850(11) 1.27595(8) 0.0424(3) Uani d . 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 O3 . 1.297(4) ?
    C1 C2 . 1.413(5) ?
    C1 C6 . 1.418(5) ?
    C2 C3 . 1.371(6) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.378(6) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.368(6) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.403(5) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.436(5) ?
    C7 N1 . 1.298(5) ?
    C7 O7 . 1.366(4) ?
    C8 N4 . 1.276(5) ?
    C8 O7 . 1.360(4) ?
    C8 S1 . 1.733(4) ?
    C9 C10 . 1.504(5) ?
    C9 S1 . 1.821(4) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 C14 . 1.374(5) ?
    C10 C11 . 1.385(5) ?
    C11 C12 . 1.369(5) ?
    C11 H11 . 0.9300 ?
    C12 N3 . 1.330(5) ?
    C12 H12 . 0.9300 ?
    C13 N3 . 1.324(5) ?
    C13 C14 . 1.376(5) ?
    C13 H13 . 0.9300 ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.508(6) ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 0.9600 ?
    C16 O2 . 1.253(5) ?
    C16 C17 . 1.388(6) ?
    C17 C18 . 1.387(6) ?
    C17 H17 . 0.9300 ?
    C18 O1 . 1.267(4) ?
    C18 C19 . 1.489(6) ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9600 ?
    C19 H19C . 0.9600 ?
    Cu1 O1 . 1.929(3) ?
    Cu1 O2 . 1.939(3) ?
    Cu1 O3 . 1.939(2) ?
    Cu1 N1 . 1.978(3) ?
    Cu1 N3 2_677 2.354(3) ?
    N1 N4 . 1.406(4) ?
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
    O3 C1 C2 . . 118.9(3) ?
    O3 C1 C6 . . 124.9(3) ?
    C2 C1 C6 . . 116.2(3) ?
    C3 C2 C1 . . 121.6(4) ?
    C3 C2 H2 . . 119.2 ?
    C1 C2 H2 . . 119.2 ?
    C2 C3 C4 . . 121.1(4) ?
    C2 C3 H3 . . 119.4 ?
    C4 C3 H3 . . 119.4 ?
    C5 C4 C3 . . 119.8(4) ?
    C5 C4 H4 . . 120.1 ?
    C3 C4 H4 . . 120.1 ?
    C4 C5 C6 . . 120.2(4) ?
    C4 C5 H5 . . 119.9 ?
    C6 C5 H5 . . 119.9 ?
    C5 C6 C1 . . 121.1(3) ?
    C5 C6 C7 . . 120.3(3) ?
    C1 C6 C7 . . 118.6(3) ?
    N1 C7 O7 . . 110.7(3) ?
    N1 C7 C6 . . 128.7(3) ?
    O7 C7 C6 . . 120.6(3) ?
    N4 C8 O7 . . 114.0(3) ?
    N4 C8 S1 . . 128.1(3) ?
    O7 C8 S1 . . 117.9(3) ?
    C10 C9 S1 . . 112.1(3) ?
    C10 C9 H9A . . 109.2 ?
    S1 C9 H9A . . 109.2 ?
    C10 C9 H9B . . 109.2 ?
    S1 C9 H9B . . 109.2 ?
    H9A C9 H9B . . 107.9 ?
    C14 C10 C11 . . 117.3(3) ?
    C14 C10 C9 . . 122.2(3) ?
    C11 C10 C9 . . 120.5(3) ?
    C12 C11 C10 . . 119.6(3) ?
    C12 C11 H11 . . 120.2 ?
    C10 C11 H11 . . 120.2 ?
    N3 C12 C11 . . 123.6(3) ?
    N3 C12 H12 . . 118.2 ?
    C11 C12 H12 . . 118.2 ?
    N3 C13 C14 . . 124.5(4) ?
    N3 C13 H13 . . 117.7 ?
    C14 C13 H13 . . 117.7 ?
    C10 C14 C13 . . 118.8(3) ?
    C10 C14 H14 . . 120.6 ?
    C13 C14 H14 . . 120.6 ?
    C16 C15 H15A . . 109.5 ?
    C16 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C16 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    O2 C16 C17 . . 125.3(4) ?
    O2 C16 C15 . . 115.0(4) ?
    C17 C16 C15 . . 119.6(4) ?
    C18 C17 C16 . . 125.4(4) ?
    C18 C17 H17 . . 117.3 ?
    C16 C17 H17 . . 117.3 ?
    O1 C18 C17 . . 124.2(4) ?
    O1 C18 C19 . . 115.1(4) ?
    C17 C18 C19 . . 120.7(4) ?
    C18 C19 H19A . . 109.5 ?
    C18 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C18 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    O1 Cu1 O3 . . 87.28(11) ?
    O1 Cu1 O2 . . 92.62(12) ?
    O3 Cu1 O2 . . 166.99(12) ?
    O1 Cu1 N1 . . 171.94(11) ?
    O3 Cu1 N1 . . 88.68(11) ?
    O2 Cu1 N1 . . 89.75(12) ?
    O1 Cu1 N3 . 2_677 91.34(11) ?
    O3 Cu1 N3 . 2_677 99.97(11) ?
    O2 Cu1 N3 . 2_677 93.04(11) ?
    N1 Cu1 N3 . 2_677 96.23(11) ?
    C7 N1 N4 . . 107.8(3) ?
    C7 N1 Cu1 . . 126.5(2) ?
    N4 N1 Cu1 . . 125.7(2) ?
    C13 N3 C12 . . 116.2(3) ?
    C13 N3 Cu1 . 2_677 122.5(2) ?
    C12 N3 Cu1 . 2_677 121.1(2) ?
    C8 N4 N1 . . 104.8(3) ?
    C18 O1 Cu1 . . 126.0(2) ?
    C16 O2 Cu1 . . 125.5(3) ?
    C1 O3 Cu1 . . 130.9(2) ?
    C8 O7 C7 . . 102.7(3) ?
    C8 S1 C9 . . 98.31(18) ?
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
    O3 C1 C2 C3 . . . . -179.3(4) ?
    C6 C1 C2 C3 . . . . 1.1(6) ?
    C1 C2 C3 C4 . . . . -0.5(7) ?
    C2 C3 C4 C5 . . . . -0.2(8) ?
    C3 C4 C5 C6 . . . . 0.2(7) ?
    C4 C5 C6 C1 . . . . 0.5(6) ?
    C4 C5 C6 C7 . . . . -179.3(4) ?
    O3 C1 C6 C5 . . . . 179.3(4) ?
    C2 C1 C6 C5 . . . . -1.1(5) ?
    O3 C1 C6 C7 . . . . -0.8(5) ?
    C2 C1 C6 C7 . . . . 178.7(3) ?
    C5 C6 C7 N1 . . . . -172.8(4) ?
    C1 C6 C7 N1 . . . . 7.4(6) ?
    C5 C6 C7 O7 . . . . 7.1(5) ?
    C1 C6 C7 O7 . . . . -172.7(3) ?
    S1 C9 C10 C14 . . . . -98.3(4) ?
    S1 C9 C10 C11 . . . . 80.8(4) ?
    C14 C10 C11 C12 . . . . 1.9(5) ?
    C9 C10 C11 C12 . . . . -177.3(3) ?
    C10 C11 C12 N3 . . . . -0.3(6) ?
    C11 C10 C14 C13 . . . . -2.1(5) ?
    C9 C10 C14 C13 . . . . 177.1(3) ?
    N3 C13 C14 C10 . . . . 0.8(6) ?
    O2 C16 C17 C18 . . . . -4.3(7) ?
    C15 C16 C17 C18 . . . . 174.8(4) ?
    C16 C17 C18 O1 . . . . 1.1(7) ?
    C16 C17 C18 C19 . . . . -178.1(4) ?
    O7 C7 N1 N4 . . . . 0.1(4) ?
    C6 C7 N1 N4 . . . . -180.0(3) ?
    O7 C7 N1 Cu1 . . . . 179.3(2) ?
    C6 C7 N1 Cu1 . . . . -0.8(5) ?
    O1 Cu1 N1 C7 . . . . -67.6(9) ?
    O3 Cu1 N1 C7 . . . . -7.6(3) ?
    O2 Cu1 N1 C7 . . . . -174.7(3) ?
    N3 Cu1 N1 C7 2_677 . . . 92.3(3) ?
    O1 Cu1 N1 N4 . . . . 111.5(8) ?
    O3 Cu1 N1 N4 . . . . 171.4(3) ?
    O2 Cu1 N1 N4 . . . . 4.4(3) ?
    N3 Cu1 N1 N4 2_677 . . . -88.7(3) ?
    C14 C13 N3 C12 . . . . 0.8(6) ?
    C14 C13 N3 Cu1 . . . 2_677 -173.6(3) ?
    C11 C12 N3 C13 . . . . -1.1(6) ?
    C11 C12 N3 Cu1 . . . 2_677 173.5(3) ?
    O7 C8 N4 N1 . . . . -0.2(4) ?
    S1 C8 N4 N1 . . . . 179.0(3) ?
    C7 N1 N4 C8 . . . . 0.0(4) ?
    Cu1 N1 N4 C8 . . . . -179.2(2) ?
    C17 C18 O1 Cu1 . . . . 7.7(6) ?
    C19 C18 O1 Cu1 . . . . -173.1(3) ?
    O3 Cu1 O1 C18 . . . . -177.0(3) ?
    O2 Cu1 O1 C18 . . . . -10.0(3) ?
    N1 Cu1 O1 C18 . . . . -117.0(8) ?
    N3 Cu1 O1 C18 2_677 . . . 83.1(3) ?
    C17 C16 O2 Cu1 . . . . -1.7(6) ?
    C15 C16 O2 Cu1 . . . . 179.1(3) ?
    O1 Cu1 O2 C16 . . . . 7.0(3) ?
    O3 Cu1 O2 C16 . . . . 96.3(6) ?
    N1 Cu1 O2 C16 . . . . 179.3(3) ?
    N3 Cu1 O2 C16 2_677 . . . -84.4(3) ?
    C2 C1 O3 Cu1 . . . . 168.1(3) ?
    C6 C1 O3 Cu1 . . . . -12.3(5) ?
    O1 Cu1 O3 C1 . . . . -172.6(3) ?
    O2 Cu1 O3 C1 . . . . 97.5(6) ?
    N1 Cu1 O3 C1 . . . . 14.3(3) ?
    N3 Cu1 O3 C1 2_677 . . . -81.8(3) ?
    N4 C8 O7 C7 . . . . 0.2(4) ?
    S1 C8 O7 C7 . . . . -179.0(2) ?
    N1 C7 O7 C8 . . . . -0.2(4) ?
    C6 C7 O7 C8 . . . . 179.9(3) ?
    N4 C8 S1 C9 . . . . 10.6(4) ?
    O7 C8 S1 C9 . . . . -170.2(3) ?
    C10 C9 S1 C8 . . . . 81.6(3) ?
