#------------------------------------------------------------------------------
#$Date: 2019-12-26 22:24:02 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/19/2311944.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311944
loop_
_publ_author_name
'Chu, Xin'
'Zhang, Kou Lin'
_publ_section_title
;
 Preparation and characterization of two new CuII
 supramolecular coordination polymers incorporating sulfobenzoate and
 flexible heterocyclic ligands.
;
_journal_coeditor_code           KY3127
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1087
_journal_page_last               1097
_journal_paper_doi               10.1107/S2053229617014899
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Cu2 (C7 H5 N O5 S)2 (C14 H14 N4) (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C28 H32 Cu2 N6 O14 S2, 4(H2 O)'
_chemical_formula_sum            'C28 H40 Cu2 N6 O18 S2'
_chemical_formula_weight         939.90
_chemical_name_systematic
;Poly[[bis(μ₂-2-amino-4-sulfonatobenzoato-κ³O⁴:N,O^4'^)tetraaqua[μ₂-1,4-bis(triazol-1-ylmethyl)benzene-κ²N¹:N^1'^]dicopper(II)]
tetrahydrate]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 134.327(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4947(16)
_cell_length_b                   10.1948(11)
_cell_length_c                   18.8909(16)
_cell_measurement_reflns_used    6621
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2189
_cell_measurement_theta_min      2.5041
_cell_volume                     1859.2(4)
_computing_cell_refinement
;
SMART (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18121
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       massive
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0391P)²+1.7411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                3100
_reflns_number_total             4280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ky3127sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        1859.2(3)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.1985(3) 0.5704(2) 0.42966(19) 0.0196(6) Uani d . 1 1 . .
C C2 0.1768(3) 0.4342(2) 0.41821(19) 0.0186(6) Uani d . 1 1 . .
C C3 0.2835(3) 0.3511(3) 0.4905(2) 0.0231(6) Uani d . 1 1 . .
H H3 0.2701 0.2609 0.4825 0.028 Uiso calc R 1 1 . .
C C4 0.4106(3) 0.4013(3) 0.5751(2) 0.0272(7) Uani d . 1 1 A .
C C5 0.4283(3) 0.5346(3) 0.5898(2) 0.0353(8) Uani d . 1 1 . .
H H5 0.5113 0.5685 0.6483 0.042 Uiso calc R 1 1 . .
C C6 0.3228(3) 0.6176(3) 0.5178(2) 0.0305(7) Uani d . 1 1 . .
H H6 0.3353 0.7077 0.5286 0.037 Uiso calc R 1 1 . .
C C7 0.0970(3) 0.6657(2) 0.3481(2) 0.0197(6) Uani d . 1 1 . .
C C8 -0.0010(3) 0.6057(3) 0.0859(2) 0.0273(7) Uani d . 1 1 . .
H H8 0.0903 0.6270 0.1422 0.033 Uiso calc R 1 1 . .
C C9 -0.1982(3) 0.5938(3) -0.0677(2) 0.0363(8) Uani d . 1 1 . .
H H9 -0.2679 0.6043 -0.1360 0.044 Uiso calc R 1 1 . .
C C10 -0.2064(3) 0.5263(3) -0.0104(2) 0.0307(7) Uani d . 1 1 . .
H H10 -0.2843 0.4818 -0.0331 0.037 Uiso calc R 1 1 . .
C C11 -0.0069(4) 0.7210(3) -0.0331(3) 0.0414(9) Uani d . 1 1 . .
H H11A -0.0605 0.7065 -0.1025 0.050 Uiso calc R 1 1 . .
H H11B 0.0868 0.6908 0.0049 0.050 Uiso calc R 1 1 . .
C C12 -0.0035(3) 0.8664(3) -0.0155(2) 0.0303(7) Uani d . 1 1 . .
C C13 -0.1150(4) 0.9446(3) -0.0888(2) 0.0386(8) Uani d . 1 1 . .
H H13 -0.1927 0.9078 -0.1488 0.046 Uiso calc R 1 1 . .
C C14 0.1114(4) 0.9226(3) 0.0730(2) 0.0379(8) Uani d . 1 1 . .
H H14 0.1871 0.8704 0.1225 0.046 Uiso calc R 1 1 . .
Cu Cu1 -0.02625(4) 0.44961(3) 0.20296(2) 0.02237(12) Uani d . 1 1 . .
N N1 0.0468(3) 0.3814(2) 0.33106(17) 0.0206(5) Uani d D 1 1 . .
H H1A 0.045(3) 0.2981(11) 0.326(2) 0.040(10) Uiso d D 1 1 . .
H H1B -0.020(2) 0.399(3) 0.325(2) 0.037(10) Uiso d D 1 1 . .
N N2 -0.0830(3) 0.5336(2) 0.08566(16) 0.0236(5) Uani d . 1 1 . .
N N3 -0.0672(3) 0.6433(2) -0.00532(18) 0.0294(6) Uani d . 1 1 . .
O O1 0.0110(2) 0.62843(17) 0.25905(14) 0.0273(5) Uani d . 1 1 . .
O O2 0.1070(2) 0.78215(17) 0.37282(13) 0.0261(5) Uani d . 1 1 . .
O O3 0.5439(4) 0.1980(4) 0.6018(2) 0.0878(14) Uani d PDU 0.883(3) 1 A 1
O O3' 0.6475(19) 0.313(2) 0.6538(16) 0.0878(14) Uani d PDU 0.117(3) 1 A 2
O O4 0.5192(3) 0.2285(4) 0.7126(2) 0.0778(12) Uani d PDU 0.883(3) 1 A 1
O O4' 0.506(2) 0.1579(12) 0.6447(15) 0.0778(12) Uani d PDU 0.117(3) 1 A 2
O O5 0.6716(3) 0.3674(3) 0.7240(2) 0.0785(13) Uani d PDU 0.883(3) 1 A 1
O O5' 0.611(2) 0.3358(19) 0.7596(9) 0.0785(13) Uani d PDU 0.117(3) 1 A 2
O O1W -0.2376(3) 0.4630(2) 0.1641(2) 0.0653(9) Uani d D 1 1 . .
H H1WA -0.3012 0.4090 0.1424 0.078 Uiso d RD 1 1 . .
H H1WB -0.2589 0.5391 0.1667 0.078 Uiso d RD 1 1 . .
O O2W 0.2022(2) 0.4086(2) 0.26747(16) 0.0427(6) Uani d D 1 1 . .
H H2WA 0.2514 0.4765 0.2883 0.051 Uiso d RD 1 1 . .
H H2WB 0.2215 0.3377 0.2556 0.051 Uiso d RD 1 1 . .
O O3W 0.3816(3) 0.2988(2) 0.89294(19) 0.0548(7) Uani d D 1 1 . .
H H3WA 0.4423 0.2929 0.9556 0.066 Uiso d RD 1 1 . .
H H3WB 0.4184 0.3294 0.8739 0.066 Uiso d RD 1 1 . .
O O4W 0.4732(3) 0.4025(3) 0.8134(2) 0.0777(9) Uani d D 1 1 . .
H H4WA 0.4857 0.3511 0.7848 0.093 Uiso d RD 1 1 . .
H H4WB 0.4910 0.4805 0.8102 0.093 Uiso d RD 1 1 . .
S S1 0.54915(8) 0.29130(8) 0.66184(6) 0.0379(2) Uani d D 1 1 . .
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'
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
C6 C1 C2 . . 118.4(2) ?
C6 C1 C7 . . 118.7(2) ?
C2 C1 C7 . . 122.7(2) ?
C3 C2 C1 . . 119.5(2) ?
C3 C2 N1 . . 120.0(2) ?
C1 C2 N1 . . 120.4(2) ?
C2 C3 C4 . . 120.6(3) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C5 C4 C3 . . 119.8(3) ?
C5 C4 S1 . . 121.1(2) ?
C3 C4 S1 . . 119.1(2) ?
C6 C5 C4 . . 119.7(3) ?
C6 C5 H5 . . 120.1 ?
C4 C5 H5 . . 120.1 ?
C5 C6 C1 . . 121.6(3) ?
C5 C6 H6 . . 119.2 ?
C1 C6 H6 . . 119.2 ?
O2 C7 O1 . . 122.9(2) ?
O2 C7 C1 . . 116.7(2) ?
O1 C7 C1 . . 120.3(2) ?
N2 C8 N3 . . 110.7(3) ?
N2 C8 H8 . . 124.7 ?
N3 C8 H8 . . 124.7 ?
C10 C9 N3 . . 106.2(3) ?
C10 C9 H9 . . 126.9 ?
N3 C9 H9 . . 126.9 ?
C9 C10 N2 . . 109.4(3) ?
C9 C10 H10 . . 125.3 ?
N2 C10 H10 . . 125.3 ?
N3 C11 C12 . . 112.9(3) ?
N3 C11 H11A . . 109.0 ?
C12 C11 H11A . . 109.0 ?
N3 C11 H11B . . 109.0 ?
C12 C11 H11B . . 109.0 ?
H11A C11 H11B . . 107.8 ?
C14 C12 C13 . . 119.3(3) ?
C14 C12 C11 . . 120.6(3) ?
C13 C12 C11 . . 120.1(3) ?
C14 C13 C12 3_575 . 120.1(3) y
C14 C13 H13 3_575 . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C12 3_575 . 120.6(3) ?
C13 C14 H14 3_575 . 119.7 ?
C12 C14 H14 . . 119.7 ?
N2 Cu1 O1 . . 87.45(8) y
N2 Cu1 O2 . 2_545 88.65(8) y
O1 Cu1 O2 . 2_545 167.40(8) y
N2 Cu1 N1 . . 173.38(10) y
O1 Cu1 N1 . . 86.94(9) y
O2 Cu1 N1 2_545 . 97.56(8) y
N2 Cu1 O1W . . 100.76(10) y
O1 Cu1 O1W . . 85.11(9) y
O2 Cu1 O1W 2_545 . 83.85(9) y
N1 Cu1 O1W . . 82.27(10) y
N2 Cu1 O2W . . 89.93(9) y
O1 Cu1 O2W . . 97.50(8) y
O2 Cu1 O2W 2_545 . 94.47(8) y
N1 Cu1 O2W . . 87.31(9) y
O1W Cu1 O2W . . 169.12(9) y
C2 N1 Cu1 . . 115.74(17) ?
C2 N1 H1A . . 115(2) ?
Cu1 N1 H1A . . 105(2) ?
C2 N1 H1B . . 114(2) ?
Cu1 N1 H1B . . 101(2) ?
H1A N1 H1B . . 105(3) ?
C8 N2 C10 . . 106.0(2) ?
C8 N2 Cu1 . . 124.82(19) ?
C10 N2 Cu1 . . 129.1(2) ?
C8 N3 C9 . . 107.7(3) ?
C8 N3 C11 . . 125.5(3) ?
C9 N3 C11 . . 126.7(3) ?
C7 O1 Cu1 . . 129.86(17) ?
C7 O2 Cu1 . 2 133.14(18) ?
Cu1 O1W H1WA . . 134.1 ?
Cu1 O1W H1WB . . 114.6 ?
H1WA O1W H1WB . . 110.9 ?
Cu1 O2W H2WA . . 113.8 ?
Cu1 O2W H2WB . . 121.9 ?
H2WA O2W H2WB . . 122.3 ?
H3WA O3W H3WB . . 109.7 ?
H4WA O4W H4WB . . 109.9 ?
O5 S1 O4 . . 113.8(2) ?
O5 S1 O4' . . 140.3(9) ?
O4 S1 O4' . . 57.3(9) ?
O5 S1 O3 . . 113.6(2) ?
O4 S1 O3 . . 110.6(2) ?
O4' S1 O3 . . 53.7(9) ?
O5 S1 O3' . . 51.7(8) ?
O4 S1 O3' . . 147.9(9) ?
O4' S1 O3' . . 112.6(8) ?
O3 S1 O3' . . 64.3(8) ?
O5 S1 O5' . . 58.8(8) ?
O4 S1 O5' . . 58.0(8) ?
O4' S1 O5' . . 111.1(8) ?
O3 S1 O5' . . 149.9(8) ?
O3' S1 O5' . . 109.2(8) ?
O5 S1 C4 . . 106.57(16) ?
O4 S1 C4 . . 107.04(17) ?
O4' S1 C4 . . 113.0(9) ?
O3 S1 C4 . . 104.42(16) ?
O3' S1 C4 . . 104.9(9) ?
O5' S1 C4 . . 105.6(8) ?
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 C6 . 1.384(4) ?
C1 C2 . 1.404(3) ?
C1 C7 . 1.498(4) ?
C2 C3 . 1.381(4) ?
C2 N1 . 1.429(3) ?
C3 C4 . 1.388(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.374(4) ?
C4 S1 . 1.776(3) ?
C5 C6 . 1.374(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 O2 . 1.248(3) ?
C7 O1 . 1.262(3) ?
C8 N2 . 1.326(4) ?
C8 N3 . 1.328(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.351(4) ?
C9 N3 . 1.363(4) ?
C9 H9 . 0.9300 ?
C10 N2 . 1.360(4) ?
C10 H10 . 0.9300 ?
C11 N3 . 1.469(4) ?
C11 C12 . 1.512(4) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C14 . 1.380(4) ?
C12 C13 . 1.381(4) ?
C13 C14 3_575 1.380(4) ?
C13 H13 . 0.9300 ?
C14 C13 3_575 1.380(4) ?
C14 H14 . 0.9300 ?
Cu1 N1 . 1.994(2) y
Cu1 N2 . 1.964(2) y
Cu1 O1 . 1.9885(18) y
Cu1 O2 2_545 1.9929(18) y
Cu1 O1W . 2.402(3) y
Cu1 O2W . 2.431(2) y
Cu1 H1B . 2.32(3) ?
N1 H1A . 0.854(10) ?
N1 H1B . 0.857(10) ?
O2 Cu1 2 1.9929(18) ?
O3 S1 . 1.444(3) ?
O3' S1 . 1.455(9) ?
O4 S1 . 1.427(3) ?
O4' S1 . 1.427(9) ?
O5 S1 . 1.414(3) ?
O5' S1 . 1.472(9) ?
O1W H1WA . 0.8457 ?
O1W H1WB . 0.8401 ?
O2W H2WA . 0.8423 ?
O2W H2WB . 0.8500 ?
O3W H3WA . 0.8483 ?
O3W H3WB . 0.8500 ?
O4W H4WA . 0.8501 ?
O4W H4WB . 0.8454 ?
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
O1W H1WA O3 4_465 0.85 1.98 2.814(4) 170.6
O1W H1WB O3W 3_566 0.84 2.03 2.812(4) 153.7
O2W H2WA O5 3_666 0.84 2.00 2.785(4) 154.6
O2W H2WB O3W 4_565 0.85 2.35 2.817(3) 115.4
O3W H3WA O3 4_566 0.85 2.06 2.879(4) 163.4
O3W H3WB O4W . 0.85 1.89 2.737(4) 171.5
O4W H4WA O4 . 0.85 2.12 2.968(5) 178.0
N1 H1A O1 2_545 0.854(10) 2.105(18) 2.881(3) 151(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_4
_geom_torsion
C6 C1 C2 C3 . . -5.9(4)
C7 C1 C2 C3 . . 169.7(2)
C6 C1 C2 N1 . . 176.0(3)
C7 C1 C2 N1 . . -8.4(4)
C1 C2 C3 C4 . . 1.4(4)
N1 C2 C3 C4 . . 179.5(3)
C2 C3 C4 C5 . . 3.7(5)
C2 C3 C4 S1 . . -175.2(2)
C3 C4 C5 C6 . . -4.1(5)
S1 C4 C5 C6 . . 174.8(3)
C4 C5 C6 C1 . . -0.6(5)
C2 C1 C6 C5 . . 5.5(5)
C7 C1 C6 C5 . . -170.2(3)
C6 C1 C7 O2 . . -23.2(4)
C2 C1 C7 O2 . . 161.2(3)
C6 C1 C7 O1 . . 153.8(3)
C2 C1 C7 O1 . . -21.8(4)
N3 C9 C10 N2 . . -0.1(4)
N3 C11 C12 C14 . . 91.9(4)
N3 C11 C12 C13 . . -89.0(4)
C14 C12 C13 C14 . 3_575 -0.4(5)
C11 C12 C13 C14 . 3_575 -179.5(3)
C13 C12 C14 C13 . 3_575 0.4(5)
C11 C12 C14 C13 . 3_575 179.5(3)
C3 C2 N1 Cu1 . . -128.6(2)
C1 C2 N1 Cu1 . . 49.5(3)
O1 Cu1 N1 C2 . . -49.3(2)
O2 Cu1 N1 C2 2_545 . 142.48(19)
O1W Cu1 N1 C2 . . -134.8(2)
O2W Cu1 N1 C2 . . 48.33(19)
N3 C8 N2 C10 . . -0.2(3)
N3 C8 N2 Cu1 . . 176.82(18)
C9 C10 N2 C8 . . 0.1(3)
C9 C10 N2 Cu1 . . -176.7(2)
O1 Cu1 N2 C8 . . 62.1(2)
O2 Cu1 N2 C8 2_545 . -129.9(2)
O1W Cu1 N2 C8 . . 146.6(2)
O2W Cu1 N2 C8 . . -35.5(2)
O1 Cu1 N2 C10 . . -121.7(3)
O2 Cu1 N2 C10 2_545 . 46.3(2)
O1W Cu1 N2 C10 . . -37.1(3)
O2W Cu1 N2 C10 . . 140.8(2)
N2 C8 N3 C9 . . 0.1(3)
N2 C8 N3 C11 . . -178.1(2)
C10 C9 N3 C8 . . 0.0(4)
C10 C9 N3 C11 . . 178.2(3)
C12 C11 N3 C8 . . -81.0(4)
C12 C11 N3 C9 . . 101.1(4)
O2 C7 O1 Cu1 . . -178.2(2)
C1 C7 O1 Cu1 . . 5.0(4)
N2 Cu1 O1 C7 . . -151.0(3)
O2 Cu1 O1 C7 2_545 . 136.8(3)
N1 Cu1 O1 C7 . . 25.4(3)
O1W Cu1 O1 C7 . . 107.9(3)
O2W Cu1 O1 C7 . . -61.4(3)
O1 C7 O2 Cu1 . 2 -9.9(4)
C1 C7 O2 Cu1 . 2 166.97(19)
C5 C4 S1 O5 . . -14.5(4)
C3 C4 S1 O5 . . 164.3(3)
C5 C4 S1 O4 . . 107.6(3)
C3 C4 S1 O4 . . -73.6(3)
C5 C4 S1 O4' . . 168.6(10)
C3 C4 S1 O4' . . -12.5(10)
C5 C4 S1 O3 . . -135.1(3)
C3 C4 S1 O3 . . 43.7(3)
C5 C4 S1 O3' . . -68.4(9)
C3 C4 S1 O3' . . 110.5(9)
C5 C4 S1 O5' . . 46.9(9)
C3 C4 S1 O5' . . -134.2(9)
