##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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# 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 2.1.    #
#                                                                            #
# 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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data_global
_audit_creation_method     'SHELXL-97'
_journal_date_recd_electronic     2004-10-04
_journal_date_accepted     2004-10-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue     11
_journal_page_first     m1695
_journal_page_last     m1696
_journal_paper_category     EM
_publ_contact_author_name     'Mr Yu-Hong Wang'
_publ_contact_author_address
;
Department of chemistry and chemical engineering
University of Science and Technology of Suzhou
Suzhou 215009
P.R. China
;
_publ_contact_author_email     wangyuhong@mail.usts.edu.cn
_publ_contact_author_fax     '+86 0512 6841 8485'
_publ_contact_author_phone     '+86 0512 6841 8485'
_publ_section_title
;
Bis(isothiocyanato-\kN)bis[8-(methoxycarbonylmethoxy)quinoline-\kN]copper(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Song, Rui-Feng'
;
Department of Chemistry and Chemical Engineering
University of Science and Technology of Suzhou
Suzhou 215009
People's Republic of China
;
    'Wang, Yu-Hong'
;
Department of Chemistry and Chemical Engineering
University of Science and Technology of Suzhou
Suzhou 215009
People's Republic of China
;
    'Jiang, Fan'
;
Department of Chemistry and Chemical Engineering
University of Science and Technology of Suzhou
Suzhou 215009
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis(isothiocyanato-\kN)bis[8-(methoxycarbonylmethoxy)quinoline-\kN]copper(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H22 Cu N4 O6 S2'
_chemical_formula_sum     'C26 H22 Cu N4 O6 S2'
_chemical_formula_iupac     '[Cu (N S C)2 (C13 H11 N O3)2]'
_chemical_formula_weight     614.14
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     16.921(4)
_cell_length_b     10.073(2)
_cell_length_c     17.590(5)
_cell_angle_alpha     90.00
_cell_angle_beta     115.647(4)
_cell_angle_gamma     90.00
_cell_volume     2702.6(11)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5205
_cell_measurement_theta_min     3.0
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     193(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'green'
_exptl_crystal_size_max     0.38
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.509
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1260
_exptl_absorpt_coefficient_mu     1.011
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min     0.700
_exptl_absorpt_correction_T_max     0.906
_exptl_special_details
;
;
_diffrn_ambient_temperature     193(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Mercury'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     7.31
_diffrn_reflns_number     14799
_diffrn_reflns_av_R_equivalents     0.0419
_diffrn_reflns_av_sigmaI/netI     0.0339
_diffrn_reflns_theta_min     3.00
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -21
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     22
_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 > 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.
;
_reflns_number_total     3086
_reflns_number_gt     2849
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0637
_refine_ls_R_factor_gt     0.0549
_refine_ls_wR_factor_gt     0.0985
_refine_ls_wR_factor_ref     0.1013
_refine_ls_goodness_of_fit_ref     1.220
_refine_ls_restrained_S_all     1.220
_refine_ls_number_reflns     3086
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0246P)²+6.2754P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.420
_refine_diff_density_min     -0.428
_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'
    'Cu' 'Cu' 0.3201 1.2651
                         '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'
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation, 2000;
Rigaku Corporation, 1999)
;
_computing_cell_refinement     'CrystalClear'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2003)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1998)'
_computing_publication_material     'SHELXTL'
loop_
    _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
    _atom_site_type_symbol
    Cu1 0.5000 0.63129(4) 0.2500 0.02447(14) Uani d S 1 . . Cu
    S1 0.33594(6) 0.95242(9) 0.04734(6) 0.0485(2) Uani d . 1 . . S
    O1 0.62229(12) 0.60085(18) 0.21048(12) 0.0299(4) Uani d . 1 . . O
    O2 0.77796(14) 0.4745(2) 0.31565(15) 0.0462(6) Uani d . 1 . . O
    O3 0.85255(14) 0.6276(2) 0.27963(17) 0.0557(7) Uani d . 1 . . O
    N1 0.46466(14) 0.4872(2) 0.16115(13) 0.0261(5) Uani d . 1 . . N
    N2 0.42919(16) 0.7630(2) 0.16733(15) 0.0354(6) Uani d . 1 . . N
    C1 0.38726(18) 0.4299(3) 0.13755(18) 0.0335(6) Uani d . 1 . . C
    H1 0.3503 0.4601 0.1620 0.040 Uiso calc R 1 . . H
    C2 0.3572(2) 0.3272(3) 0.07845(19) 0.0393(7) Uani d . 1 . . C
    H2 0.3019 0.2870 0.0647 0.047 Uiso calc R 1 . . H
    C3 0.40786(19) 0.2856(3) 0.04095(18) 0.0358(7) Uani d . 1 . . C
    H3 0.3877 0.2170 -0.0001 0.043 Uiso calc R 1 . . H
    C4 0.49061(18) 0.3444(3) 0.06280(17) 0.0302(6) Uani d . 1 . . C
    C5 0.5468(2) 0.3055(3) 0.02665(18) 0.0374(7) Uani d . 1 . . C
    H5 0.5291 0.2376 -0.0149 0.045 Uiso calc R 1 . . H
    C6 0.6262(2) 0.3646(3) 0.05078(18) 0.0385(7) Uani d . 1 . . C
    H6 0.6634 0.3376 0.0258 0.046 Uiso calc R 1 . . H
    C7 0.65411(19) 0.4655(3) 0.11237(18) 0.0326(6) Uani d . 1 . . C
    H7 0.7096 0.5065 0.1283 0.039 Uiso calc R 1 . . H
    C8 0.60136(17) 0.5046(3) 0.14920(16) 0.0261(5) Uani d . 1 . . C
    C9 0.51783(17) 0.4455(2) 0.12511(16) 0.0248(5) Uani d . 1 . . C
    C10 0.70390(18) 0.6681(3) 0.2358(2) 0.0373(7) Uani d . 1 . . C
    H10A 0.7064 0.7435 0.2729 0.045 Uiso calc R 1 . . H
    H10B 0.7081 0.7044 0.1854 0.045 Uiso calc R 1 . . H
    C11 0.78098(18) 0.5763(3) 0.2823(2) 0.0382(7) Uani d . 1 . . C
    C12 0.9318(2) 0.5480(5) 0.3221(3) 0.0813(16) Uani d . 1 . . C
    H12A 0.9430 0.5342 0.3810 0.122 Uiso calc R 1 . . H
    H12B 0.9817 0.5946 0.3200 0.122 Uiso calc R 1 . . H
    H12C 0.9239 0.4620 0.2937 0.122 Uiso calc R 1 . . H
    C13 0.39038(18) 0.8424(3) 0.11794(17) 0.0283(6) Uani d . 1 . . C
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cu1 0.0251(2) 0.0204(2) 0.0262(2) 0.000 0.00945(19) 0.000
    S1 0.0444(5) 0.0390(5) 0.0614(6) 0.0141(4) 0.0224(4) 0.0225(4)
    O1 0.0250(9) 0.0257(10) 0.0394(11) -0.0032(7) 0.0141(8) -0.0074(8)
    O2 0.0377(12) 0.0420(13) 0.0530(14) 0.0062(10) 0.0143(11) -0.0024(11)
    O3 0.0274(11) 0.0552(15) 0.0844(18) -0.0116(10) 0.0241(12) -0.0261(14)
    N1 0.0240(11) 0.0251(11) 0.0270(11) 0.0005(9) 0.0091(9) 0.0003(9)
    N2 0.0418(14) 0.0276(12) 0.0347(13) 0.0042(11) 0.0145(12) 0.0037(11)
    C1 0.0265(14) 0.0377(16) 0.0355(15) -0.0048(12) 0.0126(12) -0.0065(13)
    C2 0.0313(15) 0.0437(17) 0.0404(17) -0.0120(13) 0.0131(14) -0.0094(14)
    C3 0.0399(16) 0.0315(15) 0.0295(14) -0.0057(13) 0.0090(13) -0.0068(12)
    C4 0.0356(15) 0.0262(14) 0.0273(13) 0.0033(11) 0.0123(12) 0.0017(11)
    C5 0.0478(18) 0.0355(16) 0.0303(15) 0.0025(14) 0.0182(14) -0.0043(13)
    C6 0.0439(17) 0.0443(18) 0.0345(15) 0.0056(14) 0.0238(14) -0.0013(14)
    C7 0.0310(14) 0.0350(15) 0.0336(15) 0.0014(12) 0.0157(12) 0.0034(12)
    C8 0.0281(13) 0.0227(13) 0.0265(13) 0.0033(10) 0.0108(11) 0.0034(10)
    C9 0.0276(13) 0.0212(13) 0.0235(12) 0.0032(10) 0.0092(11) 0.0033(10)
    C10 0.0316(15) 0.0275(14) 0.0552(19) -0.0076(12) 0.0211(14) -0.0064(13)
    C11 0.0268(14) 0.0404(17) 0.0454(18) -0.0040(13) 0.0137(13) -0.0209(15)
    C12 0.0274(18) 0.082(3) 0.123(4) -0.0003(19) 0.022(2) -0.045(3)
    C13 0.0304(14) 0.0244(14) 0.0343(14) 0.0004(11) 0.0180(12) -0.0011(11)
_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 N2 2_655 1.950(2) n
    Cu1 N2 . 1.950(2) yes
    Cu1 N1 . 2.024(2) yes
    Cu1 N1 2_655 2.024(2) n
    Cu1 O1 . 2.4708(19) yes
    Cu1 O1 2_655 2.4708(19) n
    S1 C13 . 1.621(3) ?
    O1 C8 . 1.377(3) ?
    O1 C10 . 1.425(3) ?
    O2 C11 . 1.192(4) ?
    O3 C11 . 1.336(4) ?
    O3 C12 . 1.460(5) ?
    N1 C1 . 1.323(3) ?
    N1 C9 . 1.371(3) ?
    N2 C13 . 1.154(3) ?
    C1 C2 . 1.397(4) ?
    C1 H1 . 0.9500 ?
    C2 C3 . 1.354(4) ?
    C2 H2 . 0.9500 ?
    C3 C4 . 1.411(4) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.410(4) ?
    C4 C9 . 1.419(4) ?
    C5 C6 . 1.358(4) ?
    C5 H5 . 0.9500 ?
    C6 C7 . 1.410(4) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.368(4) ?
    C7 H7 . 0.9500 ?
    C8 C9 . 1.419(4) ?
    C10 C11 . 1.518(4) ?
    C10 H10A . 0.9900 ?
    C10 H10B . 0.9900 ?
    C12 H12A . 0.9800 ?
    C12 H12B . 0.9800 ?
    C12 H12C . 0.9800 ?
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
    N2 Cu1 N2 2_655 . 94.27(15) yes
    N2 Cu1 N1 2_655 . 160.81(9) n
    N2 Cu1 N1 . . 91.79(10) yes
    N2 Cu1 N1 2_655 2_655 91.79(10) n
    N2 Cu1 N1 . 2_655 160.81(9) yes
    N1 Cu1 N1 . 2_655 88.38(12) yes
    N2 Cu1 O1 2_655 . 88.58(9) n
    N2 Cu1 O1 . . 101.17(9) yes
    N1 Cu1 O1 . . 72.38(7) yes
    N1 Cu1 O1 2_655 . 97.17(8) n
    N2 Cu1 O1 2_655 2_655 101.17(9) n
    N2 Cu1 O1 . 2_655 88.58(9) yes
    N1 Cu1 O1 . 2_655 97.17(8) yes
    N1 Cu1 O1 2_655 2_655 72.38(7) n
    C8 O1 C10 . . 117.7(2) ?
    C8 O1 Cu1 . . 110.16(15) ?
    C10 O1 Cu1 . . 131.99(16) ?
    C11 O3 C12 . . 114.5(3) ?
    C1 N1 C9 . . 118.7(2) ?
    C1 N1 Cu1 . . 118.46(19) ?
    C9 N1 Cu1 . . 122.87(17) ?
    C13 N2 Cu1 . . 177.1(2) ?
    N1 C1 C2 . . 123.2(3) ?
    N1 C1 H1 . . 118.4 ?
    C2 C1 H1 . . 118.4 ?
    C3 C2 C1 . . 119.2(3) ?
    C3 C2 H2 . . 120.4 ?
    C1 C2 H2 . . 120.4 ?
    C2 C3 C4 . . 120.0(3) ?
    C2 C3 H3 . . 120.0 ?
    C4 C3 H3 . . 120.0 ?
    C5 C4 C3 . . 123.0(3) ?
    C5 C4 C9 . . 119.4(3) ?
    C3 C4 C9 . . 117.6(3) ?
    C6 C5 C4 . . 120.4(3) ?
    C6 C5 H5 . . 119.8 ?
    C4 C5 H5 . . 119.8 ?
    C5 C6 C7 . . 120.9(3) ?
    C5 C6 H6 . . 119.6 ?
    C7 C6 H6 . . 119.6 ?
    C8 C7 C6 . . 120.1(3) ?
    C8 C7 H7 . . 120.0 ?
    C6 C7 H7 . . 120.0 ?
    C7 C8 O1 . . 125.0(2) ?
    C7 C8 C9 . . 120.5(3) ?
    O1 C8 C9 . . 114.5(2) ?
    N1 C9 C8 . . 120.1(2) ?
    N1 C9 C4 . . 121.2(2) ?
    C8 C9 C4 . . 118.7(2) ?
    O1 C10 C11 . . 111.7(2) ?
    O1 C10 H10A . . 109.3 ?
    C11 C10 H10A . . 109.3 ?
    O1 C10 H10B . . 109.3 ?
    C11 C10 H10B . . 109.3 ?
    H10A C10 H10B . . 107.9 ?
    O2 C11 O3 . . 125.6(3) ?
    O2 C11 C10 . . 125.4(3) ?
    O3 C11 C10 . . 109.0(3) ?
    O3 C12 H12A . . 109.5 ?
    O3 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    O3 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    N2 C13 S1 . . 179.0(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
    N2 Cu1 O1 C8 2_655 . . . 178.32(17) ?
    N2 Cu1 O1 C8 . . . . -87.61(17) ?
    N1 Cu1 O1 C8 . . . . 0.70(15) ?
    N1 Cu1 O1 C8 2_655 . . . 86.70(16) ?
    N2 Cu1 O1 C10 2_655 . . . -5.7(2) ?
    N2 Cu1 O1 C10 . . . . 88.4(2) ?
    N1 Cu1 O1 C10 . . . . 176.7(2) ?
    N1 Cu1 O1 C10 2_655 . . . -97.3(2) ?
    N2 Cu1 N1 C1 2_655 . . . 171.9(3) ?
    N2 Cu1 N1 C1 . . . . -79.7(2) ?
    N1 Cu1 N1 C1 2_655 . . . 81.1(2) ?
    O1 Cu1 N1 C1 . . . . 179.2(2) ?
    N2 Cu1 N1 C9 2_655 . . . -7.4(4) ?
    N2 Cu1 N1 C9 . . . . 101.0(2) ?
    N1 Cu1 N1 C9 2_655 . . . -98.2(2) ?
    O1 Cu1 N1 C9 . . . . -0.11(18) ?
    N2 Cu1 N2 C13 2_655 . . . 68(5) ?
    N1 Cu1 N2 C13 . . . . -94(5) ?
    N1 Cu1 N2 C13 2_655 . . .  18E1(10)
                                       ?
    O1 Cu1 N2 C13 . . . . -21(5) ?
    C9 N1 C1 C2 . . . . 1.0(4) ?
    Cu1 N1 C1 C2 . . . . -178.3(2) ?
    N1 C1 C2 C3 . . . . -2.0(5) ?
    C1 C2 C3 C4 . . . . 1.1(5) ?
    C2 C3 C4 C5 . . . . 179.7(3) ?
    C2 C3 C4 C9 . . . . 0.7(4) ?
    C3 C4 C5 C6 . . . . -179.3(3) ?
    C9 C4 C5 C6 . . . . -0.3(4) ?
    C4 C5 C6 C7 . . . . 0.1(5) ?
    C5 C6 C7 C8 . . . . 0.5(4) ?
    C6 C7 C8 O1 . . . . 179.3(2) ?
    C6 C7 C8 C9 . . . . -0.9(4) ?
    C10 O1 C8 C7 . . . . 2.0(4) ?
    Cu1 O1 C8 C7 . . . . 178.7(2) ?
    C10 O1 C8 C9 . . . . -177.8(2) ?
    Cu1 O1 C8 C9 . . . . -1.1(3) ?
    C1 N1 C9 C8 . . . . -179.8(2) ?
    Cu1 N1 C9 C8 . . . . -0.5(3) ?
    C1 N1 C9 C4 . . . . 0.9(4) ?
    Cu1 N1 C9 C4 . . . . -179.83(18) ?
    C7 C8 C9 N1 . . . . -178.7(2) ?
    O1 C8 C9 N1 . . . . 1.2(3) ?
    C7 C8 C9 C4 . . . . 0.7(4) ?
    O1 C8 C9 C4 . . . . -179.5(2) ?
    C5 C4 C9 N1 . . . . 179.3(2) ?
    C3 C4 C9 N1 . . . . -1.7(4) ?
    C5 C4 C9 C8 . . . . 0.0(4) ?
    C3 C4 C9 C8 . . . . 179.0(2) ?
    C8 O1 C10 C11 . . . . -67.9(3) ?
    Cu1 O1 C10 C11 . . . . 116.3(2) ?
    C12 O3 C11 O2 . . . . 0.0(5) ?
    C12 O3 C11 C10 . . . . -179.8(3) ?
    O1 C10 C11 O2 . . . . -20.4(4) ?
    O1 C10 C11 O3 . . . . 159.4(2) ?
    Cu1 N2 C13 S1 . . . . 72(19) ?
