#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179563 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503263.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4503263
loop_
_publ_author_name
'Zhang, Wen-Li'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
'Jiang, Hui'
'Yang, Jin'
'Ping, Guang-Ju'
_publ_section_title
;
 Fine Tuning of the Cu(II)-Bis(imidazole) Networks by Changing Sulfonate
 Anions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1250
_journal_paper_doi               10.1021/cg7008978
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C15 H27 Cu N6 O3, C10 H6 O6 S2, 2(H2 O)'
_chemical_formula_sum            'C25 H37 Cu N6 O11 S2'
_chemical_formula_weight         725.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.29(2)
_cell_angle_beta                 100.680(18)
_cell_angle_gamma                91.136(17)
_cell_formula_units_Z            2
_cell_length_a                   10.438(4)
_cell_length_b                   10.723(5)
_cell_length_c                   14.965(7)
_cell_measurement_reflns_used    total
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1566.6(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15087
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction. 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+1.1970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                5424
_reflns_number_total             7002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7008978-file003.cif
_cod_data_source_block           Compound-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.77053(3) 0.46830(3) 0.21128(2) 0.03143(11) Uani 1 1 d .
C1 C 1.0596(3) 0.0183(3) 0.3932(2) 0.0353(6) Uani 1 1 d .
H1 H 1.0071 0.0578 0.4358 0.042 Uiso 1 1 calc R
C2 C 1.1444(2) 0.0941(2) 0.36818(19) 0.0272(5) Uani 1 1 d .
C3 C 1.2258(2) 0.0357(2) 0.30230(18) 0.0250(5) Uani 1 1 d .
C4 C 1.3128(3) 0.1105(3) 0.2718(2) 0.0311(6) Uani 1 1 d .
H4 H 1.3201 0.2014 0.2967 0.037 Uiso 1 1 calc R
C5 C 1.3849(3) 0.0520(3) 0.2072(2) 0.0377(7) Uani 1 1 d .
H5 H 1.4404 0.1030 0.1877 0.045 Uiso 1 1 calc R
C6 C 1.3770(3) -0.0846(3) 0.1692(2) 0.0355(6) Uani 1 1 d .
H6 H 1.4269 -0.1235 0.1245 0.043 Uiso 1 1 calc R
C7 C 1.2964(3) -0.1615(3) 0.19739(18) 0.0277(5) Uani 1 1 d .
C8 C 1.2162(2) -0.1030(2) 0.26457(17) 0.0243(5) Uani 1 1 d .
C9 C 1.1280(3) -0.1785(3) 0.2935(2) 0.0311(6) Uani 1 1 d .
H9 H 1.1227 -0.2695 0.2702 0.037 Uiso 1 1 calc R
C10 C 1.0511(3) -0.1184(3) 0.3553(2) 0.0359(6) Uani 1 1 d .
H10 H 0.9921 -0.1688 0.3724 0.043 Uiso 1 1 calc R
C11 C 0.5545(3) 0.4426(3) 0.3196(2) 0.0333(6) Uani 1 1 d .
H11 H 0.4896 0.4694 0.2793 0.040 Uiso 1 1 calc R
C12 C 0.5362(3) 0.4018(3) 0.3934(2) 0.0315(6) Uani 1 1 d .
H12 H 0.4578 0.3954 0.4133 0.038 Uiso 1 1 calc R
C13 C 0.7409(3) 0.3956(2) 0.3832(2) 0.0296(6) Uani 1 1 d .
H13 H 0.8297 0.3835 0.3961 0.035 Uiso 1 1 calc R
C14 C 0.6845(3) 0.3222(3) 0.5153(2) 0.0360(6) Uani 1 1 d .
H14A H 0.6498 0.3783 0.5678 0.043 Uiso 1 1 calc R
H14B H 0.7785 0.3249 0.5360 0.043 Uiso 1 1 calc R
C15 C 0.6257(3) 0.1824(3) 0.4912(2) 0.0337(6) Uani 1 1 d .
H15A H 0.6404 0.1560 0.5487 0.040 Uiso 1 1 calc R
H15B H 0.5319 0.1796 0.4691 0.040 Uiso 1 1 calc R
C16 C 0.8752(3) 0.2011(3) 0.1662(2) 0.0412(7) Uani 1 1 d .
H16 H 0.9592 0.2353 0.1992 0.049 Uiso 1 1 calc R
C17 C 0.6715(3) 0.1832(3) 0.1065(2) 0.0411(7) Uani 1 1 d .
H17 H 0.5860 0.2039 0.0902 0.049 Uiso 1 1 calc R
C18 C 0.7129(3) 0.0619(3) 0.0815(2) 0.0373(6) Uani 1 1 d .
H18 H 0.6626 -0.0151 0.0451 0.045 Uiso 1 1 calc R
C19 C 0.9335(3) -0.0295(3) 0.1052(2) 0.0428(7) Uani 1 1 d .
H19A H 0.9892 -0.0244 0.1659 0.051 Uiso 1 1 calc R
H19B H 0.8838 -0.1142 0.0813 0.051 Uiso 1 1 calc R
C20 C 1.0147(6) -0.0192(6) 0.0380(4) 0.116(3) Uani 1 1 d .
H20A H 1.0912 0.0372 0.0770 0.139 Uiso 1 1 calc R
H20B H 1.0451 -0.1057 0.0155 0.139 Uiso 1 1 calc R
C21 C 0.6985(3) -0.2714(3) 0.3232(2) 0.0317(6) Uani 1 1 d .
H21 H 0.6911 -0.3025 0.3740 0.038 Uiso 1 1 calc R
C22 C 0.7310(3) -0.2599(3) 0.1887(2) 0.0388(7) Uani 1 1 d .
H22 H 0.7508 -0.2825 0.1281 0.047 Uiso 1 1 calc R
C23 C 0.6959(3) -0.1415(3) 0.2357(2) 0.0403(7) Uani 1 1 d .
H23 H 0.6873 -0.0686 0.2140 0.048 Uiso 1 1 calc R
C24 C 0.6226(3) -0.0517(3) 0.3936(2) 0.0370(7) Uani 1 1 d .
H24A H 0.6365 -0.0754 0.4522 0.044 Uiso 1 1 calc R
H24B H 0.5290 -0.0529 0.3716 0.044 Uiso 1 1 calc R
C25 C 0.6833(3) 0.0858(3) 0.4151(2) 0.0361(6) Uani 1 1 d .
H25A H 0.6681 0.1112 0.3572 0.043 Uiso 1 1 calc R
H25B H 0.7770 0.0879 0.4370 0.043 Uiso 1 1 calc R
N1 N 0.6835(2) 0.4385(2) 0.31291(16) 0.0299(5) Uani 1 1 d .
N2 N 0.6554(2) 0.3719(2) 0.43323(16) 0.0289(5) Uani 1 1 d .
N3 N 0.7746(2) 0.2718(2) 0.15968(17) 0.0344(5) Uani 1 1 d .
N4 N 0.8427(2) 0.0744(2) 0.11999(17) 0.0325(5) Uani 1 1 d .
N5 N 0.7332(2) -0.3420(2) 0.24413(16) 0.0315(5) Uani 1 1 d .
N6 N 0.6752(2) -0.1502(2) 0.32162(17) 0.0323(5) Uani 1 1 d .
O1 O 1.0597(2) 0.2906(2) 0.48408(17) 0.0481(6) Uani 1 1 d .
O2 O 1.2881(2) 0.3034(2) 0.47259(14) 0.0396(5) Uani 1 1 d .
O1W O 0.5557(2) 0.4372(2) 0.09271(18) 0.0432(5) Uani 1 1 d .
O3 O 1.1212(3) 0.3235(2) 0.34437(16) 0.0501(6) Uani 1 1 d .
O2W O 0.9799(2) 0.5417(3) 0.33685(18) 0.0435(5) Uani 1 1 d .
O4 O 1.3223(3) -0.3858(2) 0.22643(18) 0.0537(6) Uani 1 1 d .
O3W O 1.1677(3) 0.3704(3) 0.1790(3) 0.0643(8) Uani 1 1 d .
O5 O 1.3898(3) -0.3565(2) 0.08869(18) 0.0584(7) Uani 1 1 d .
O4W O 1.3257(4) 0.2532(3) 0.0434(2) 0.0729(9) Uani 1 1 d .
O6 O 1.1597(3) -0.3753(2) 0.09281(18) 0.0596(7) Uani 1 1 d .
O5W O 0.8909(3) 0.4885(3) 0.12380(19) 0.0588(7) Uani 1 1 d D
S1 S 1.15484(7) 0.26722(6) 0.42253(5) 0.03124(16) Uani 1 1 d .
S2 S 1.29082(8) -0.33388(7) 0.14744(5) 0.03832(18) Uani 1 1 d .
H1A H 0.527(4) 0.507(4) 0.100(3) 0.067(14) Uiso 1 1 d .
H1B H 0.580(4) 0.417(4) 0.044(3) 0.061(13) Uiso 1 1 d .
H2A H 0.965(4) 0.582(4) 0.385(3) 0.061(13) Uiso 1 1 d .
H2B H 1.020(4) 0.487(4) 0.347(3) 0.052(12) Uiso 1 1 d .
H3A H 1.198(5) 0.440(5) 0.190(4) 0.080(17) Uiso 1 1 d .
H3B H 1.182(5) 0.361(5) 0.229(4) 0.09(2) Uiso 1 1 d .
H4A H 1.277(5) 0.284(5) 0.082(4) 0.10(2) Uiso 1 1 d .
H4B H 1.386(5) 0.311(5) 0.065(4) 0.085(17) Uiso 1 1 d .
H5B' H 0.935(5) 0.581(5) 0.138(4) 0.103(17) Uiso 1 1 d D
H5A' H 0.958(9) 0.410(9) 0.107(7) 0.26(5) Uiso 1 1 d D
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N5 92.76(9) . 1_565
N1 Cu1 N3 87.76(9) . .
N5 Cu1 N3 168.80(10) 1_565 .
N1 Cu1 O5W 168.51(11) . .
N5 Cu1 O5W 92.67(11) 1_565 .
N3 Cu1 O5W 88.88(11) . .
C2 C1 C10 120.6(2) . .
C2 C1 H1 119.7 . .
C10 C1 H1 119.7 . .
C1 C2 C3 120.7(2) . .
C1 C2 S1 118.2(2) . .
C3 C2 S1 121.02(19) . .
C8 C3 C4 119.0(2) . .
C8 C3 C2 118.1(2) . .
C4 C3 C2 122.8(2) . .
C5 C4 C3 121.2(3) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 120.7(2) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C7 C6 C5 120.6(2) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 120.4(2) . .
C6 C7 S2 118.7(2) . .
C8 C7 S2 120.9(2) . .
C3 C8 C9 119.4(2) . .
C3 C8 C7 118.1(2) . .
C9 C8 C7 122.5(2) . .
C10 C9 C8 120.4(2) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C1 120.8(2) . .
C9 C10 H10 119.6 . .
C1 C10 H10 119.6 . .
C12 C11 N1 109.5(3) . .
C12 C11 H11 125.3 . .
N1 C11 H11 125.3 . .
C11 C12 N2 106.5(2) . .
C11 C12 H12 126.8 . .
N2 C12 H12 126.8 . .
N1 C13 N2 111.2(2) . .
N1 C13 H13 124.4 . .
N2 C13 H13 124.4 . .
N2 C14 C15 111.7(2) . .
N2 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
N2 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 107.9 . .
C25 C15 C14 112.7(2) . .
C25 C15 H15A 109.0 . .
C14 C15 H15A 109.0 . .
C25 C15 H15B 109.0 . .
C14 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
N3 C16 N4 111.9(3) . .
N3 C16 H16 124.0 . .
N4 C16 H16 124.0 . .
C18 C17 N3 109.7(3) . .
C18 C17 H17 125.1 . .
N3 C17 H17 125.1 . .
C17 C18 N4 106.4(3) . .
C17 C18 H18 126.8 . .
N4 C18 H18 126.8 . .
C20 C19 N4 112.1(3) . .
C20 C19 H19A 109.2 . .
N4 C19 H19A 109.2 . .
C20 C19 H19B 109.2 . .
N4 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
C20 C20 C19 129.2(6) 2_755 .
C20 C20 H20A 105.0 2_755 .
C19 C20 H20A 105.0 . .
C20 C20 H20B 105.0 2_755 .
C19 C20 H20B 105.0 . .
H20A C20 H20B 105.8 . .
N5 C21 N6 111.9(2) . .
N5 C21 H21 124.0 . .
N6 C21 H21 124.0 . .
C23 C22 N5 109.7(3) . .
C23 C22 H22 125.1 . .
N5 C22 H22 125.1 . .
C22 C23 N6 106.3(2) . .
C22 C23 H23 126.9 . .
N6 C23 H23 126.9 . .
N6 C24 C25 113.7(2) . .
N6 C24 H24A 108.8 . .
C25 C24 H24A 108.8 . .
N6 C24 H24B 108.8 . .
C25 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C24 C25 C15 111.0(2) . .
C24 C25 H25A 109.4 . .
C15 C25 H25A 109.4 . .
C24 C25 H25B 109.4 . .
C15 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C13 N1 C11 105.5(2) . .
C13 N1 Cu1 124.85(18) . .
C11 N1 Cu1 129.2(2) . .
C13 N2 C12 107.2(2) . .
C13 N2 C14 126.1(2) . .
C12 N2 C14 126.6(2) . .
C16 N3 C17 104.8(2) . .
C16 N3 Cu1 128.4(2) . .
C17 N3 Cu1 126.8(2) . .
C16 N4 C18 107.1(2) . .
C16 N4 C19 126.0(3) . .
C18 N4 C19 126.6(2) . .
C21 N5 C22 105.1(2) . .
C21 N5 Cu1 126.47(18) . 1_545
C22 N5 Cu1 128.3(2) . 1_545
C21 N6 C23 107.0(2) . .
C21 N6 C24 125.6(2) . .
C23 N6 C24 127.0(2) . .
H1A O1W H1B 108(4) . .
H2A O2W H2B 106(4) . .
H3A O3W H3B 101(5) . .
H4A O4W H4B 99(5) . .
Cu1 O5W H5B' 116(3) . .
Cu1 O5W H5A' 116(5) . .
H5B' O5W H5A' 113(6) . .
O2 S1 O1 114.18(14) . .
O2 S1 O3 112.20(14) . .
O1 S1 O3 112.09(15) . .
O2 S1 C2 105.78(12) . .
O1 S1 C2 105.81(13) . .
O3 S1 C2 106.01(13) . .
O4 S2 O6 112.97(16) . .
O4 S2 O5 112.03(15) . .
O6 S2 O5 113.15(16) . .
O4 S2 C7 106.44(14) . .
O6 S2 C7 106.24(14) . .
O5 S2 C7 105.28(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.007(2) .
Cu1 N5 2.009(2) 1_565
Cu1 N3 2.021(2) .
Cu1 O5W 2.026(3) .
C1 C2 1.363(4) .
C1 C10 1.400(4) .
C1 H1 0.9300 .
C2 C3 1.432(3) .
C2 S1 1.783(3) .
C3 C8 1.419(4) .
C3 C4 1.422(4) .
C4 C5 1.350(4) .
C4 H4 0.9300 .
C5 C6 1.400(4) .
C5 H5 0.9300 .
C6 C7 1.370(4) .
C6 H6 0.9300 .
C7 C8 1.437(3) .
C7 S2 1.771(3) .
C8 C9 1.420(4) .
C9 C10 1.362(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.345(4) .
C11 N1 1.369(4) .
C11 H11 0.9300 .
C12 N2 1.364(4) .
C12 H12 0.9300 .
C13 N1 1.320(4) .
C13 N2 1.332(3) .
C13 H13 0.9300 .
C14 N2 1.464(4) .
C14 C15 1.521(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C25 1.520(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N3 1.313(4) .
C16 N4 1.333(4) .
C16 H16 0.9300 .
C17 C18 1.346(4) .
C17 N3 1.374(4) .
C17 H17 0.9300 .
C18 N4 1.357(4) .
C18 H18 0.9300 .
C19 C20 1.456(5) .
C19 N4 1.471(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C20 1.309(9) 2_755
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N5 1.320(3) .
C21 N6 1.333(3) .
C21 H21 0.9300 .
C22 C23 1.351(4) .
C22 N5 1.376(4) .
C22 H22 0.9300 .
C23 N6 1.372(4) .
C23 H23 0.9300 .
C24 N6 1.464(4) .
C24 C25 1.511(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
N5 Cu1 2.009(2) 1_545
O1 S1 1.452(2) .
O2 S1 1.438(2) .
O1W H1A 0.80(5) .
O1W H1B 0.79(4) .
O3 S1 1.460(2) .
O2W H2A 0.76(4) .
O2W H2B 0.76(4) .
O4 S2 1.439(3) .
O3W H3A 0.76(5) .
O3W H3B 0.77(6) .
O5 S2 1.455(2) .
O4W H4A 0.84(6) .
O4W H4B 0.82(5) .
O6 S2 1.444(3) .
O5W H5B' 1.03(5) .
O5W H5A' 1.11(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O5 0.80(5) 2.08(5) 2.845(4) 159(4) 1_465
O1W H1B O5 0.79(4) 1.99(5) 2.764(4) 171(4) 2_755
O2W H2A O1 0.76(4) 2.10(4) 2.857(3) 174(4) 2_766
O2W H2B O3 0.76(4) 2.06(4) 2.810(3) 169(4) .
O3W H3A O4 0.76(5) 2.13(5) 2.873(4) 167(5) 1_565
O3W H3B O3 0.77(6) 2.08(6) 2.790(4) 152(5) .
O4W H4B O1W 0.82(5) 2.11(5) 2.914(4) 168(5) 1_655
O4W H4A O3W 0.84(6) 2.03(6) 2.868(5) 176(5) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C10 C1 C2 C3 0.4(4) . .
C10 C1 C2 S1 -177.7(2) . .
C1 C2 C3 C8 -0.5(4) . .
S1 C2 C3 C8 177.53(19) . .
C1 C2 C3 C4 178.0(3) . .
S1 C2 C3 C4 -4.0(4) . .
C8 C3 C4 C5 0.6(4) . .
C2 C3 C4 C5 -177.9(3) . .
C3 C4 C5 C6 -0.7(5) . .
C4 C5 C6 C7 -0.4(5) . .
C5 C6 C7 C8 1.6(4) . .
C5 C6 C7 S2 -179.7(2) . .
C4 C3 C8 C9 -179.0(2) . .
C2 C3 C8 C9 -0.4(4) . .
C4 C3 C8 C7 0.5(4) . .
C2 C3 C8 C7 179.1(2) . .
C6 C7 C8 C3 -1.6(4) . .
S2 C7 C8 C3 179.70(19) . .
C6 C7 C8 C9 177.9(3) . .
S2 C7 C8 C9 -0.8(4) . .
C3 C8 C9 C10 1.5(4) . .
C7 C8 C9 C10 -178.0(3) . .
C8 C9 C10 C1 -1.6(4) . .
C2 C1 C10 C9 0.7(5) . .
N1 C11 C12 N2 0.0(3) . .
N2 C14 C15 C25 63.7(3) . .
N3 C17 C18 N4 0.5(4) . .
N4 C19 C20 C20 -35.0(13) . 2_755
N5 C22 C23 N6 -0.3(4) . .
N6 C24 C25 C15 -179.2(2) . .
C14 C15 C25 C24 179.8(3) . .
N2 C13 N1 C11 0.3(3) . .
N2 C13 N1 Cu1 -173.16(17) . .
C12 C11 N1 C13 -0.2(3) . .
C12 C11 N1 Cu1 172.93(19) . .
N5 Cu1 N1 C13 -122.0(2) 1_565 .
N3 Cu1 N1 C13 69.2(2) . .
O5W Cu1 N1 C13 -3.9(6) . .
N5 Cu1 N1 C11 66.1(2) 1_565 .
N3 Cu1 N1 C11 -102.8(2) . .
O5W Cu1 N1 C11 -175.8(5) . .
N1 C13 N2 C12 -0.4(3) . .
N1 C13 N2 C14 179.3(2) . .
C11 C12 N2 C13 0.2(3) . .
C11 C12 N2 C14 -179.5(2) . .
C15 C14 N2 C13 -110.0(3) . .
C15 C14 N2 C12 69.6(3) . .
N4 C16 N3 C17 0.7(4) . .
N4 C16 N3 Cu1 -177.25(19) . .
C18 C17 N3 C16 -0.7(4) . .
C18 C17 N3 Cu1 177.2(2) . .
N1 Cu1 N3 C16 -105.7(3) . .
N5 Cu1 N3 C16 161.4(4) 1_565 .
O5W Cu1 N3 C16 63.3(3) . .
N1 Cu1 N3 C17 76.8(3) . .
N5 Cu1 N3 C17 -16.1(6) 1_565 .
O5W Cu1 N3 C17 -114.2(3) . .
N3 C16 N4 C18 -0.4(4) . .
N3 C16 N4 C19 173.8(3) . .
C17 C18 N4 C16 -0.1(3) . .
C17 C18 N4 C19 -174.2(3) . .
C20 C19 N4 C16 -70.5(5) . .
C20 C19 N4 C18 102.6(5) . .
N6 C21 N5 C22 -0.4(3) . .
N6 C21 N5 Cu1 -177.21(19) . 1_545
C23 C22 N5 C21 0.4(3) . .
C23 C22 N5 Cu1 177.2(2) . 1_545
N5 C21 N6 C23 0.2(3) . .
N5 C21 N6 C24 173.6(3) . .
C22 C23 N6 C21 0.1(3) . .
C22 C23 N6 C24 -173.2(3) . .
C25 C24 N6 C21 141.7(3) . .
C25 C24 N6 C23 -46.3(4) . .
C1 C2 S1 O2 119.6(2) . .
C3 C2 S1 O2 -58.5(2) . .
C1 C2 S1 O1 -1.9(3) . .
C3 C2 S1 O1 -179.9(2) . .
C1 C2 S1 O3 -121.1(2) . .
C3 C2 S1 O3 60.9(2) . .
C6 C7 S2 O4 124.0(2) . .
C8 C7 S2 O4 -57.3(3) . .
C6 C7 S2 O6 -115.3(3) . .
C8 C7 S2 O6 63.4(3) . .
C6 C7 S2 O5 4.9(3) . .
C8 C7 S2 O5 -176.4(2) . .
