#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:17:33 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/47/7224737.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_7224737
loop_
_publ_author_name
'Sone, Eriko'
'Sato, Moeko'
'Mochizuki, Masaru'
'Kamio, Chihiro'
'Yamanishi, Katsunori'
'Kondo, Mitsuru'
_publ_section_title
;
 Cationic M2L4cages for perchlorate removal from aqueous solutions and
 preferential perchlorate incorporation in hydrophilic solutions
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5004
_journal_paper_doi               10.1039/C6CE00267F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C100 H98 Cl2 Cu2 N16 O5 S'
_chemical_formula_sum            'C100 H98 Cl2 Cu2 N16 O5 S'
_chemical_formula_weight         1834.04
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.689(4)
_cell_length_b                   16.689(4)
_cell_length_c                   32.737(8)
_cell_measurement_reflns_used    8446
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.03
_cell_volume                     9118(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1974
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            57180
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.029
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3832.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.30
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.387
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4361
_refine_ls_R_factor_gt           0.1463
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1245P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3398
_reflns_number_gt                2571
_reflns_number_total             4361
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6ce00267f1.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7224734--7224737.cif.'
_cod_database_code               7224737
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-Y,+X,+Z
3 1/2-X,1/2-Y,+Z
4 +Y,1/2-X,+Z
5 1/2-X,+Y,1/2+Z
6 +Y,+X,1/2+Z
7 +X,1/2-Y,1/2+Z
8 1/2-Y,1/2-X,1/2+Z
9 -X,-Y,-Z
10 1/2+Y,-X,-Z
11 1/2+X,1/2+Y,-Z
12 -Y,1/2+X,-Z
13 1/2+X,-Y,1/2-Z
14 -Y,-X,1/2-Z
15 -X,1/2+Y,1/2-Z
16 1/2+Y,1/2+X,1/2-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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.25 0.25 0.00303(5) 0.0421(5) Uani 1 4 d .
Cu2 Cu 0.25 0.25 0.20711(6) 0.0447(5) Uani 1 4 d .
Cl1 Cl 0.75 0.25 0.0 0.0651(12) Uani 1 4 d .
Cl2 Cl 0.75 0.25 0.25 0.0869(17) Uani 1 4 d .
S1 S 0.2463(5) 0.29994(19) 0.1051(2) 0.098(4) Uiso 0.25 16 d .
O1 O 0.25 0.25 0.0682(2) 0.102(5) Uiso 1 4 d .
O2 O 0.25 0.25 0.1420(2) 0.117(6) Uiso 1 4 d .
O3 O 0.1705(9) 0.3453(8) 0.1052(3) 0.049(6) Uiso 0.25 16 d .
O4 O 0.3144(10) 0.3562(7) 0.1050(3) 0.071(8) Uiso 0.25 16 d .
O5A O 0.75 0.25 0.1552(18) 0.116(18) Uiso 0.25 8 d .
O5B O 0.750(3) 0.303(3) 0.1583(16) 0.064(12) Uiso 0.125 16 d .
N1 N 0.3689(4) 0.2661(4) -0.00399(19) 0.0466(16) Uani 1 16 d .
N2 N 0.4925(4) 0.3055(4) 0.01106(19) 0.0520(17) Uani 1 16 d .
N3 N 0.3659(4) 0.2216(4) 0.2140(2) 0.0532(17) Uani 1 16 d .
N4 N 0.4950(4) 0.2364(5) 0.2009(2) 0.063(2) Uani 1 16 d .
C1 C 0.4164(5) 0.2992(5) 0.0237(2) 0.053(2) Uani 1 16 d .
C2 C 0.4962(5) 0.2717(5) -0.0279(2) 0.0463(19) Uani 1 16 d .
C3 C 0.4187(4) 0.2472(5) -0.0369(2) 0.0470(18) Uani 1 16 d .
C4 C 0.4014(6) 0.2122(5) -0.0740(2) 0.060(2) Uani 1 16 d .
C5 C 0.4638(6) 0.2046(6) -0.1008(3) 0.069(3) Uani 1 16 d .
C6 C 0.5435(6) 0.2294(6) -0.0903(3) 0.066(3) Uani 1 16 d .
C7 C 0.5602(5) 0.2620(5) -0.0534(3) 0.054(2) Uani 1 16 d .
C8 C 0.5611(5) 0.3461(5) 0.0320(2) 0.059(2) Uani 1 16 d .
C9 C 0.5436(5) 0.3619(5) 0.0766(2) 0.0466(19) Uani 1 16 d .
C10 C 0.5575(5) 0.3009(7) 0.1054(2) 0.061(3) Uani 1 16 d .
C11 C 0.5505(5) 0.3208(7) 0.1462(3) 0.065(3) Uani 1 16 d .
C12 C 0.5283(7) 0.3959(7) 0.1584(3) 0.078(3) Uani 1 16 d .
C13 C 0.5097(6) 0.4539(7) 0.1294(3) 0.082(3) Uani 1 16 d .
C14 C 0.5166(6) 0.4376(6) 0.0880(3) 0.068(3) Uani 1 16 d .
C15 C 0.5790(7) 0.2214(7) 0.0935(3) 0.091(3) Uani 1 16 d .
C16 C 0.5212(9) 0.4227(10) 0.2030(3) 0.145(7) Uani 1 16 d .
C17 C 0.4981(7) 0.5026(6) 0.0580(3) 0.084(3) Uani 1 16 d .
C18 C 0.5681(6) 0.2597(6) 0.1796(3) 0.074(3) Uani 1 16 d .
C19 C 0.4192(5) 0.2422(6) 0.1867(3) 0.059(2) Uani 1 16 d .
C20 C 0.4893(5) 0.2086(6) 0.2406(3) 0.061(2) Uani 1 16 d .
C21 C 0.4079(5) 0.1976(5) 0.2485(2) 0.0493(19) Uani 1 16 d .
C22 C 0.3840(6) 0.1692(6) 0.2861(3) 0.068(3) Uani 1 16 d .
C23 C 0.4375(7) 0.1563(6) 0.3154(3) 0.080(3) Uani 1 16 d .
C24 C 0.5209(6) 0.1692(6) 0.3072(3) 0.077(3) Uani 1 16 d .
C25 C 0.5469(6) 0.1966(6) 0.2704(3) 0.076(3) Uani 1 16 d .
H1 H 0.39883 0.3164 0.04915 0.0633 Uiso 1 16 calc R
H4 H 0.35001 0.19465 -0.0805 0.0722 Uiso 1 16 calc R
H5 H 0.45431 0.18288 -0.1265 0.0833 Uiso 1 16 calc R
H6 H 0.58461 0.22294 -0.10919 0.0797 Uiso 1 16 calc R
H7 H 0.61188 0.2769 -0.04593 0.0644 Uiso 1 16 calc R
H8A H 0.57219 0.39653 0.01836 0.0710 Uiso 1 16 calc R
H8B H 0.6085 0.31277 0.02975 0.0710 Uiso 1 16 calc R
H13 H 0.49247 0.50421 0.13791 0.0988 Uiso 1 16 calc R
H15A H 0.53885 0.1845 0.10276 0.1090 Uiso 1 16 calc R
H15B H 0.62974 0.20764 0.10539 0.1090 Uiso 1 16 calc R
H15C H 0.58295 0.21872 0.06425 0.1090 Uiso 1 16 calc R
H16A H 0.56812 0.4064 0.21775 0.1740 Uiso 1 16 calc R
H16B H 0.47466 0.39854 0.21511 0.1740 Uiso 1 16 calc R
H16C H 0.51622 0.47997 0.20411 0.1740 Uiso 1 16 calc R
H17A H 0.54714 0.5232 0.04682 0.1013 Uiso 1 16 calc R
H17B H 0.46964 0.545 0.0715 0.1013 Uiso 1 16 calc R
H17C H 0.4656 0.48132 0.03636 0.1013 Uiso 1 16 calc R
H18A H 0.5927 0.2126 0.1676 0.0890 Uiso 1 16 calc R
H18B H 0.60558 0.28244 0.19904 0.0890 Uiso 1 16 calc R
H19 H 0.40635 0.2589 0.1604 0.0711 Uiso 1 16 calc R
H22 H 0.33008 0.15887 0.29093 0.0816 Uiso 1 16 calc R
H23 H 0.42098 0.13911 0.34104 0.0958 Uiso 1 16 calc R
H24 H 0.55816 0.15857 0.3276 0.0930 Uiso 1 16 calc R
H25 H 0.60085 0.20676 0.26544 0.0907 Uiso 1 16 calc R
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 N1 96.55(18) yes . .
O1 Cu1 N1 96.55(18) yes . 2_555
O1 Cu1 N1 96.55(18) yes . 3_555
O1 Cu1 N1 96.55(18) yes . 4_555
N1 Cu1 N1 89.3(2) yes . 2_555
N1 Cu1 N1 166.9(3) yes . 3_555
N1 Cu1 N1 89.3(2) yes . 4_555
N1 Cu1 N1 89.3(2) yes 2_555 3_555
N1 Cu1 N1 166.9(3) yes 2_555 4_555
N1 Cu1 N1 89.3(2) yes 3_555 4_555
O2 Cu2 N3 96.5(2) yes . .
O2 Cu2 N3 96.5(2) yes . 2_555
O2 Cu2 N3 96.5(2) yes . 3_555
O2 Cu2 N3 96.5(2) yes . 4_555
N3 Cu2 N3 89.3(3) yes . 2_555
N3 Cu2 N3 167.0(3) yes . 3_555
N3 Cu2 N3 89.3(3) yes . 4_555
N3 Cu2 N3 89.3(3) yes 2_555 3_555
N3 Cu2 N3 167.0(3) yes 2_555 4_555
N3 Cu2 N3 89.3(3) yes 3_555 4_555
S1 S1 S1 45.0(4) yes 2_555 3_555
S1 S1 S1 90.0(5) yes 2_555 4_555
S1 S1 O1 66.3(4) yes 2_555 .
S1 S1 O2 66.3(4) yes 2_555 .
S1 S1 O3 80.1(7) yes 2_555 .
S1 S1 O3 147.4(7) yes 2_555 4_555
S1 S1 O4 170.3(8) yes 2_555 .
S1 S1 O4 57.3(7) yes 2_555 2_555
S1 S1 S1 45.0(4) yes 3_555 4_555
S1 S1 O1 55.3(3) yes 3_555 .
S1 S1 O2 55.3(3) yes 3_555 .
S1 S1 O3 125.1(7) yes 3_555 .
S1 S1 O3 102.4(7) yes 3_555 4_555
S1 S1 O4 125.3(8) yes 3_555 .
S1 S1 O4 102.3(7) yes 3_555 2_555
S1 S1 O1 66.3(5) yes 4_555 .
S1 S1 O2 66.3(5) yes 4_555 .
S1 S1 O3 170.1(8) yes 4_555 .
S1 S1 O3 57.4(7) yes 4_555 4_555
S1 S1 O4 80.3(8) yes 4_555 .
S1 S1 O4 147.3(7) yes 4_555 2_555
O1 S1 O2 110.6(3) yes . .
O1 S1 O3 109.3(6) yes . .
O1 S1 O3 97.1(5) yes . 4_555
O1 S1 O4 109.1(6) yes . .
O1 S1 O4 96.8(6) yes . 2_555
O2 S1 O3 109.0(6) yes . .
O2 S1 O3 96.9(5) yes . 4_555
O2 S1 O4 109.3(6) yes . .
O2 S1 O4 97.0(6) yes . 2_555
O3 S1 O3 132.5(7) yes . 4_555
O3 S1 O4 109.5(8) yes . .
O3 S1 O4 22.9(8) yes . 2_555
O3 S1 O4 22.9(7) yes 4_555 .
O3 S1 O4 155.3(8) yes 4_555 2_555
O4 S1 O4 132.4(8) yes . 2_555
Cu1 O1 S1 145.3(2) yes . .
Cu1 O1 S1 145.3(2) yes . 2_555
Cu1 O1 S1 145.3(2) yes . 3_555
Cu1 O1 S1 145.3(2) yes . 4_555
S1 O1 S1 47.5(4) yes . 2_555
S1 O1 S1 69.4(4) yes . 3_555
S1 O1 S1 47.5(4) yes . 4_555
S1 O1 S1 47.5(4) yes 2_555 3_555
S1 O1 S1 69.4(4) yes 2_555 4_555
S1 O1 S1 47.5(4) yes 3_555 4_555
Cu2 O2 S1 145.3(3) yes . .
Cu2 O2 S1 145.3(3) yes . 2_555
Cu2 O2 S1 145.3(3) yes . 3_555
Cu2 O2 S1 145.3(3) yes . 4_555
S1 O2 S1 47.5(4) yes . 2_555
S1 O2 S1 69.4(4) yes . 3_555
S1 O2 S1 47.5(4) yes . 4_555
S1 O2 S1 47.5(4) yes 2_555 3_555
S1 O2 S1 69.4(4) yes 2_555 4_555
S1 O2 S1 47.5(4) yes 3_555 4_555
S1 O3 S1 42.5(4) yes . 2_555
S1 O3 O4 100.0(17) yes . 2_555
S1 O3 O4 57.5(15) yes 2_555 2_555
S1 O4 S1 42.4(4) yes . 4_555
S1 O4 O3 99.6(16) yes . 4_555
S1 O4 O3 57.2(14) yes 4_555 4_555
O5B O5A O5B 167(9) yes . 3_655
O5A O5B O5B 7(4) yes . 3_655
Cu1 N1 C1 124.6(5) yes . .
Cu1 N1 C3 130.1(5) yes . .
C1 N1 C3 105.3(6) yes . .
C1 N2 C2 107.0(6) yes . .
C1 N2 C8 128.3(6) yes . .
C2 N2 C8 124.6(6) yes . .
Cu2 N3 C19 121.2(6) yes . .
Cu2 N3 C21 130.3(5) yes . .
C19 N3 C21 106.8(7) yes . .
C18 N4 C19 126.9(7) yes . .
C18 N4 C20 126.6(7) yes . .
C19 N4 C20 106.4(7) yes . .
N1 C1 N2 113.0(7) yes . .
N2 C2 C3 105.8(7) yes . .
N2 C2 C7 129.9(7) yes . .
C3 C2 C7 124.3(7) yes . .
N1 C3 C2 108.9(6) yes . .
N1 C3 C4 130.5(7) yes . .
C2 C3 C4 120.5(7) yes . .
C3 C4 C5 116.3(8) yes . .
C4 C5 C6 121.8(8) yes . .
C5 C6 C7 121.4(9) yes . .
C2 C7 C6 115.6(8) yes . .
N2 C8 C9 111.9(6) yes . .
C8 C9 C10 119.3(7) yes . .
C8 C9 C14 118.6(7) yes . .
C10 C9 C14 122.1(7) yes . .
C9 C10 C11 117.4(9) yes . .
C9 C10 C15 122.1(7) yes . .
C11 C10 C15 120.6(9) yes . .
C10 C11 C12 121.7(9) yes . .
C10 C11 C18 121.2(9) yes . .
C12 C11 C18 117.2(8) yes . .
C11 C12 C13 120.1(9) yes . .
C11 C12 C16 124.5(10) yes . .
C13 C12 C16 115.4(11) yes . .
C12 C13 C14 120.7(11) yes . .
C9 C14 C13 117.8(9) yes . .
C9 C14 C17 123.3(8) yes . .
C13 C14 C17 118.9(9) yes . .
N4 C18 C11 111.2(7) yes . .
N3 C19 N4 112.5(8) yes . .
N4 C20 C21 106.6(7) yes . .
N4 C20 C25 131.5(8) yes . .
C21 C20 C25 121.8(8) yes . .
N3 C21 C20 107.6(7) yes . .
N3 C21 C22 132.8(8) yes . .
C20 C21 C22 119.6(8) yes . .
C21 C22 C23 120.4(9) yes . .
C22 C23 C24 119.6(9) yes . .
C23 C24 C25 121.7(9) yes . .
C20 C25 C24 116.7(9) yes . .
N1 C1 H1 123.525 no . .
N2 C1 H1 123.514 no . .
C3 C4 H4 121.826 no . .
C5 C4 H4 121.845 no . .
C4 C5 H5 119.120 no . .
C6 C5 H5 119.119 no . .
C5 C6 H6 119.333 no . .
C7 C6 H6 119.304 no . .
C2 C7 H7 122.193 no . .
C6 C7 H7 122.204 no . .
N2 C8 H8A 109.229 no . .
N2 C8 H8B 109.239 no . .
C9 C8 H8A 109.227 no . .
C9 C8 H8B 109.231 no . .
H8A C8 H8B 107.903 no . .
C12 C13 H13 119.627 no . .
C14 C13 H13 119.638 no . .
C10 C15 H15A 109.468 no . .
C10 C15 H15B 109.477 no . .
C10 C15 H15C 109.464 no . .
H15A C15 H15B 109.464 no . .
H15A C15 H15C 109.469 no . .
H15B C15 H15C 109.486 no . .
C12 C16 H16A 109.462 no . .
C12 C16 H16B 109.472 no . .
C12 C16 H16C 109.459 no . .
H16A C16 H16B 109.487 no . .
H16A C16 H16C 109.469 no . .
H16B C16 H16C 109.478 no . .
C14 C17 H17A 109.465 no . .
C14 C17 H17B 109.458 no . .
C14 C17 H17C 109.473 no . .
H17A C17 H17B 109.473 no . .
H17A C17 H17C 109.487 no . .
H17B C17 H17C 109.471 no . .
N4 C18 H18A 109.418 no . .
N4 C18 H18B 109.412 no . .
C11 C18 H18A 109.382 no . .
C11 C18 H18B 109.393 no . .
H18A C18 H18B 108.020 no . .
N3 C19 H19 123.730 no . .
N4 C19 H19 123.735 no . .
C21 C22 H22 119.817 no . .
C23 C22 H22 119.799 no . .
C22 C23 H23 120.215 no . .
C24 C23 H23 120.211 no . .
C23 C24 H24 119.113 no . .
C25 C24 H24 119.140 no . .
C20 C25 H25 121.619 no . .
C24 C25 H25 121.634 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cu1 O1 2.134(7) yes .
Cu1 N1 2.015(7) yes .
Cu1 N1 2.015(7) yes 2_555
Cu1 N1 2.015(7) yes 3_555
Cu1 N1 2.015(7) yes 4_555
Cu2 O2 2.133(8) yes .
Cu2 N3 2.004(7) yes .
Cu2 N3 2.004(7) yes 2_555
Cu2 N3 2.004(7) yes 3_555
Cu2 N3 2.004(7) yes 4_555
S1 S1 1.182(9) yes 2_555
S1 S1 1.671(5) yes 3_555
S1 S1 1.182(9) yes 4_555
S1 O1 1.468(9) yes .
S1 O2 1.468(9) yes .
S1 O3 1.474(16) yes .
S1 O3 1.724(15) yes 4_555
S1 O4 1.474(16) yes .
S1 O4 1.728(14) yes 2_555
O3 O4 0.68(2) yes 2_555
O5A O5B 0.89(5) yes .
O5A O5B 0.89(5) yes 3_655
O5B O5B 1.77(7) yes 3_655
N1 C1 1.325(10) yes .
N1 C3 1.398(10) yes .
N2 C1 1.339(10) yes .
N2 C2 1.396(10) yes .
N2 C8 1.496(11) yes .
N3 C19 1.308(11) yes .
N3 C21 1.389(10) yes .
N4 C18 1.457(12) yes .
N4 C19 1.351(11) yes .
N4 C20 1.385(11) yes .
C2 C3 1.388(11) yes .
C2 C7 1.366(12) yes .
C3 C4 1.380(11) yes .
C4 C5 1.366(13) yes .
C5 C6 1.436(15) yes .
C6 C7 1.353(12) yes .
C8 C9 1.514(10) yes .
C9 C10 1.406(12) yes .
C9 C14 1.393(13) yes .
C10 C11 1.381(11) yes .
C10 C15 1.429(16) yes .
C11 C12 1.367(16) yes .
C11 C18 1.524(14) yes .
C12 C13 1.390(16) yes .
C12 C16 1.533(14) yes .
C13 C14 1.387(14) yes .
C14 C17 1.496(14) yes .
C20 C21 1.394(12) yes .
C20 C25 1.384(13) yes .
C21 C22 1.376(11) yes .
C22 C23 1.328(14) yes .
C23 C24 1.433(15) yes .
C24 C25 1.360(13) yes .
C1 H1 0.930 no .
C4 H4 0.930 no .
C5 H5 0.930 no .
C6 H6 0.930 no .
C7 H7 0.930 no .
C8 H8A 0.970 no .
C8 H8B 0.970 no .
C13 H13 0.930 no .
C15 H15A 0.960 no .
C15 H15B 0.960 no .
C15 H15C 0.960 no .
C16 H16A 0.960 no .
C16 H16B 0.960 no .
C16 H16C 0.960 no .
C17 H17A 0.960 no .
C17 H17B 0.960 no .
C17 H17C 0.960 no .
C18 H18A 0.970 no .
C18 H18B 0.970 no .
C19 H19 0.930 no .
C22 H22 0.930 no .
C23 H23 0.930 no .
C24 H24 0.930 no .
C25 H25 0.930 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cu1 C1 2.974(8) no 2_555
Cu1 C1 2.974(8) no 3_555
Cu1 C1 2.974(8) no 4_555
Cu1 C3 3.105(7) no 2_555
Cu1 C3 3.105(7) no 3_555
Cu1 C3 3.105(7) no 4_555
Cu2 C19 2.905(9) no 2_555
Cu2 C19 2.905(9) no 3_555
Cu2 C19 2.905(9) no 4_555
Cu2 C21 3.090(8) no 2_555
Cu2 C21 3.090(8) no 3_555
Cu2 C21 3.090(8) no 4_555
S1 C1 3.386(10) no 2_555
S1 C19 3.337(11) no 2_555
O1 O3 2.399(13) no 2_555
O1 O3 2.399(13) no 3_555
O1 O4 2.397(12) no 3_555
O1 O4 2.397(12) no 4_555
O1 C1 3.243(9) no .
O1 C1 3.243(9) no 2_555
O1 C1 3.243(9) no 3_555
O1 C1 3.243(9) no 4_555
O2 O3 2.395(13) no 2_555
O2 O3 2.395(13) no 3_555
O2 O4 2.401(12) no 3_555
O2 O4 2.401(12) no 4_555
O2 C19 3.184(9) no .
O2 C19 3.184(9) no 2_555
O2 C19 3.184(9) no 3_555
O2 C19 3.184(9) no 4_555
O3 C1 2.965(12) no 2_555
O3 C9 3.482(15) no 2_555
O3 C10 3.573(15) no 2_555
O3 C13 3.531(17) no 2_555
O3 C14 3.428(17) no 2_555
O3 C19 3.281(14) no 2_555
O3 C19 3.389(14) no 3_555
O4 C1 3.300(14) no .
O4 C1 3.419(14) no 2_555
O4 C19 3.025(13) no 2_555
N1 C1 3.384(10) no 4_555
N1 C3 3.377(10) no 2_555
N1 C4 3.490(11) no 2_555
N1 C7 3.581(11) no .
N2 C4 3.535(11) no .
N2 C10 3.274(9) no .
N2 C14 3.373(11) no .
N2 C15 3.366(13) no .
N3 C19 3.254(11) no 4_555
N3 C21 3.474(11) no 2_555
N3 C25 3.564(12) no .
N4 C10 3.466(10) no .
N4 C12 3.055(14) no .
N4 C16 3.141(18) no .
N4 C22 3.531(12) no .
C1 C4 3.522(11) no .
C1 C7 3.537(12) no .
C1 C9 2.934(11) no .
C1 C10 3.564(11) no .
C1 C14 3.546(13) no .
C2 C5 2.691(11) no .
C3 C4 3.587(12) no 2_555
C3 C6 2.735(12) no .
C4 C7 2.860(13) no .
C7 C8 3.128(11) no .
C8 C15 2.911(14) no .
C8 C17 2.942(14) no .
C9 C12 2.747(12) no .
C10 C13 2.788(16) no .
C11 C14 2.784(14) no .
C11 C19 2.878(13) no .
C12 C19 3.280(15) no .
C15 C18 2.897(14) no .
C16 C18 2.933(19) no .
C16 C19 3.501(18) no .
C18 C25 3.172(13) no .
C19 C22 3.523(12) no .
C19 C25 3.554(13) no .
C20 C23 2.738(13) no .
C21 C22 3.583(13) no 2_555
C21 C24 2.733(13) no .
C22 C25 2.805(14) no .
Cl2 O5A 3.10(6) no .
Cl2 O5A 3.10(6) no 14_665
Cl2 O5B 3.13(5) no .
Cl2 O5B 3.13(5) no 3_655
Cl2 O5B 3.13(5) no 14_665
Cl2 O5B 3.13(5) no 16_545
Cl2 C25 3.567(10) no .
Cl2 C25 3.567(10) no 3_655
Cl2 C25 3.567(10) no 14_665
Cl2 C25 3.567(10) no 16_545
O5A Cl2 3.10(6) no .
O5A C11 3.544(10) no .
O5A C11 3.544(10) no 3_655
O5A C15 3.53(4) no .
O5A C15 3.53(4) no 3_655
O5A C18 3.144(18) no .
O5A C18 3.144(18) no 3_655
O5B Cl2 3.13(5) no .
O5B C6 3.41(5) no 10_565
O5B C11 3.36(5) no .
O5B C15 3.58(5) no 3_655
O5B C18 3.20(5) no .
O5B C18 3.29(5) no 3_655
O5B C24 3.43(5) no 14_665
O5B C25 3.54(5) no 14_665
C5 C14 3.568(14) no 12_645
C6 O5B 3.41(5) no 12_645
C6 C9 3.508(12) no 12_645
C6 C14 3.566(14) no 12_645
C9 C6 3.508(12) no 10_565
C11 O5A 3.544(10) no .
C11 O5B 3.36(5) no .
C14 C5 3.568(14) no 10_565
C14 C6 3.566(14) no 10_565
C15 O5A 3.53(4) no .
C15 O5B 3.58(5) no 3_655
C16 C16 3.350(15) no 14_665
C18 O5A 3.144(18) no .
C18 O5B 3.20(5) no .
C18 O5B 3.29(5) no 3_655
C24 O5B 3.43(5) no 14_665
C25 Cl2 3.567(10) no .
C25 O5B 3.54(5) no 14_665
Cu1 H1 3.1108 no .
Cu1 H1 3.1108 no 2_555
Cu1 H1 3.1108 no 3_555
Cu1 H1 3.1108 no 4_555
Cu1 H4 3.3342 no .
Cu1 H4 3.3342 no 2_555
Cu1 H4 3.3342 no 3_555
Cu1 H4 3.3342 no 4_555
Cu2 H19 3.0281 no .
Cu2 H19 3.0281 no 2_555
Cu2 H19 3.0281 no 3_555
Cu2 H19 3.0281 no 4_555
Cu2 H22 3.4101 no .
Cu2 H22 3.4101 no 2_555
Cu2 H22 3.4101 no 3_555
Cu2 H22 3.4101 no 4_555
S1 H1 3.1477 no .
S1 H1 2.6779 no 2_555
S1 H19 3.2991 no .
S1 H19 2.5379 no 2_555
S1 H19 3.2764 no 3_555
O1 H1 2.7906 no .
O1 H1 2.7906 no 2_555
O1 H1 2.7906 no 3_555
O1 H1 2.7906 no 4_555
O2 H19 2.6824 no .
O2 H19 2.6824 no 2_555
O2 H19 2.6824 no 3_555
O2 H19 2.6824 no 4_555
O3 H1 2.0531 no 2_555
O3 H1 3.4622 no 3_555
O3 H15A 3.5298 no 3_555
O3 H19 2.3858 no 2_555
O3 H19 2.8163 no 3_555
O4 H1 2.4015 no .
O4 H1 2.9341 no 2_555
O4 H15A 3.0490 no 2_555
O4 H19 2.8786 no .
O4 H19 2.3428 no 2_555
N1 H1 3.3718 no 4_555
N1 H4 2.7919 no .
N1 H4 3.0591 no 2_555
N2 H7 2.7707 no .
N2 H15C 2.7213 no .
N2 H17C 3.0827 no .
N3 H16B 3.4662 no .
N3 H16B 3.3210 no 4_555
N3 H19 3.2912 no 4_555
N3 H22 2.7914 no .
N3 H22 3.1281 no 2_555
N4 H15A 3.4057 no .
N4 H16A 3.1385 no .
N4 H16B 2.7676 no .
N4 H25 2.7992 no .
C1 H8A 3.0699 no .
C1 H8B 3.2196 no .
C1 H15C 3.3608 no .
C1 H17C 3.1750 no .
C2 H1 3.0918 no .
C2 H4 3.2513 no .
C2 H6 3.1499 no .
C2 H8A 2.8712 no .
C2 H8B 2.7466 no .
C2 H15C 3.4606 no .
C3 H1 3.0629 no .
C3 H4 2.9258 no 2_555
C3 H5 3.1792 no .
C3 H7 3.2747 no .
C4 H4 2.8113 no 2_555
C4 H6 3.2726 no .
C5 H7 3.2849 no .
C6 H4 3.2973 no .
C7 H5 3.2549 no .
C7 H8A 3.2556 no .
C7 H8B 2.9628 no .
C8 H1 2.8099 no .
C8 H7 2.9251 no .
C8 H15A 3.5753 no .
C8 H15B 3.5257 no .
C8 H15C 2.4021 no .
C8 H17A 3.0043 no .
C8 H17C 2.7663 no .
C9 H1 2.6880 no .
C9 H13 3.2236 no .
C9 H15A 3.0829 no .
C9 H15B 3.0953 no .
C9 H15C 2.5113 no .
C9 H17A 2.8640 no .
C9 H17B 3.2999 no .
C9 H17C 2.7213 no .
C10 H1 3.2351 no .
C10 H8A 3.2753 no .
C10 H8B 2.6265 no .
C10 H18A 2.5814 no .
C10 H18B 3.1839 no .
C10 H19 3.1768 no .
C11 H13 3.2225 no .
C11 H15A 2.6893 no .
C11 H15B 2.6639 no .
C11 H15C 3.2233 no .
C11 H16A 2.7597 no .
C11 H16B 2.8946 no .
C11 H16C 3.3139 no .
C11 H19 2.6597 no .
C12 H18A 3.2562 no .
C12 H18B 2.6499 no .
C12 H19 3.0611 no .
C13 H16A 3.1528 no .
C13 H16B 3.0109 no .
C13 H16C 2.4859 no .
C13 H17A 3.0066 no .
C13 H17B 2.5207 no .
C13 H17C 3.1675 no .
C14 H1 3.0951 no .
C14 H8A 2.5559 no .
C14 H8B 3.2147 no .
C15 H8B 2.6302 no .
C15 H17B 3.3177 no 4_555
C15 H18A 2.4420 no .
C16 H13 2.5733 no .
C16 H18B 2.7353 no .
C17 H1 3.5335 no .
C17 H8A 2.5191 no .
C17 H13 2.6185 no .
C17 H15A 3.4352 no 2_555
C18 H15A 2.8534 no .
C18 H15B 2.7783 no .
C18 H16A 2.7488 no .
C18 H16B 3.0251 no .
C18 H19 2.7711 no .
C18 H25 2.9954 no .
C19 H15A 3.5303 no .
C19 H16B 2.9214 no .
C19 H18A 3.0030 no .
C19 H18B 3.2080 no .
C20 H16B 3.2866 no .
C20 H16B 3.5140 no 4_555
C20 H18A 2.9498 no .
C20 H18B 2.6721 no .
C20 H19 3.0849 no .
C20 H22 3.2339 no .
C20 H22 3.5959 no 2_555
C20 H24 3.1823 no .
C21 H16B 3.0806 no 4_555
C21 H19 3.0614 no .
C21 H22 2.8379 no 2_555
C21 H23 3.1893 no .
C21 H25 3.2709 no .
C22 H16B 3.3490 no 4_555
C22 H22 2.7838 no 2_555
C22 H24 3.2137 no .
C23 H22 3.4110 no 2_555
C23 H25 3.2880 no .
C24 H22 3.2331 no .
C25 H18A 3.4607 no .
C25 H18B 2.9094 no .
C25 H23 3.2695 no .
H1 H8A 3.3430 no .
H1 H8B 3.5569 no .
H1 H15C 3.5134 no .
H1 H17C 2.9988 no .
H4 H4 2.6979 no 2_555
H4 H4 2.6979 no 4_555
H4 H5 2.3101 no .
H5 H6 2.3446 no .
H6 H7 2.3037 no .
H7 H8A 2.9757 no .
H7 H8B 2.5495 no .
H8A H15C 3.3310 no .
H8A H17A 2.3478 no .
H8A H17B 3.4778 no .
H8A H17C 2.3482 no .
H8B H15A 3.4127 no .
H8B H15B 3.0555 no .
H8B H15C 1.9802 no .
H13 H15A 3.2220 no 2_555
H13 H16A 3.3302 no .
H13 H16B 3.0961 no .
H13 H16C 2.2400 no .
H13 H17A 3.1346 no .
H13 H17B 2.3098 no .
H13 H17C 3.3763 no .
H15A H17B 2.7705 no 4_555
H15A H17C 3.4529 no 4_555
H15A H18A 2.3523 no .
H15A H19 3.1611 no .
H15B H17B 3.4619 no 4_555
H15B H18A 2.1299 no .
H15B H18B 3.3347 no .
H15C H17B 3.2155 no 4_555
H15C H18A 3.3888 no .
H16A H18B 2.2463 no .
H16B H18B 2.9674 no .
H16B H19 3.1526 no .
H16B H22 3.5260 no 2_555
H18A H19 3.2133 no .
H18A H25 3.2074 no .
H18B H19 3.5791 no .
H18B H25 2.5153 no .
H22 H22 2.8633 no 2_555
H22 H22 2.8633 no 4_555
H22 H23 2.2586 no .
H23 H24 2.3538 no .
H24 H25 2.3012 no .
Cl1 H7 2.7886 no .
Cl1 H7 2.7886 no 3_655
Cl1 H7 2.7886 no 10_565
Cl1 H7 2.7886 no 12_645
Cl1 H8B 2.7609 no .
Cl1 H8B 2.7609 no 3_655
Cl1 H8B 2.7609 no 10_565
Cl1 H8B 2.7609 no 12_645
Cl1 H15C 3.5312 no .
Cl1 H15C 3.5312 no 3_655
Cl1 H15C 3.5312 no 10_565
Cl1 H15C 3.5312 no 12_645
Cl2 H18B 2.9809 no .
Cl2 H18B 2.9809 no 3_655
Cl2 H18B 2.9809 no 14_665
Cl2 H18B 2.9809 no 16_545
Cl2 H25 2.6405 no .
Cl2 H25 2.6405 no 3_655
Cl2 H25 2.6405 no 14_665
Cl2 H25 2.6405 no 16_545
O5A H6 3.1763 no 10_565
O5A H6 3.1763 no 12_645
O5A H15B 2.6803 no .
O5A H15B 2.6803 no 3_655
O5A H18A 2.7289 no .
O5A H18A 2.7289 no 3_655
O5A H18B 2.8575 no .
O5A H18B 2.8575 no 3_655
O5A H24 3.5913 no 14_665
O5A H24 3.5913 no 16_545
O5B H6 2.5095 no 10_565
O5B H15B 3.0892 no .
O5B H15B 2.6596 no 3_655
O5B H18A 3.0400 no .
O5B H18A 2.6599 no 3_655
O5B H18B 2.7729 no .
O5B H18B 3.1058 no 3_655
O5B H24 2.8145 no 14_665
O5B H25 3.0557 no 14_665
N2 H17A 3.4937 no 9_665
C2 H17A 3.5537 no 9_665
C2 H17B 3.4243 no 9_665
C3 H17A 3.4919 no 12_645
C4 H17A 3.1569 no 12_645
C5 H17A 3.1746 no 12_645
C5 H23 3.3070 no 7_554
C5 H23 3.3120 no 8_554
C6 H17A 3.5383 no 12_645
C6 H24 3.2837 no 7_554
C7 H8A 3.4461 no 12_645
C7 H8B 3.4145 no 12_645
C7 H15B 3.4945 no 10_565
C7 H17B 3.3122 no 9_665
C9 H6 3.2999 no 10_565
C10 H6 3.3608 no 10_565
C11 H6 3.4984 no 10_565
C13 H5 3.2722 no 10_565
C13 H23 3.4389 no 15_655
C14 H5 3.5407 no 10_565
C14 H6 3.5317 no 10_565
C15 H7 3.3980 no 12_645
C16 H16A 2.8662 no 14_665
C16 H16B 3.4520 no 14_665
C16 H16C 3.2070 no 14_665
C17 H8A 3.2334 no 9_665
C17 H17A 3.5392 no 9_665
C17 H17C 3.1587 no 9_665
C22 H16C 3.5842 no 15_645
C23 H5 3.3015 no 7_555
C23 H5 3.3270 no 8_555
C23 H13 3.1861 no 15_645
C23 H16C 3.1092 no 15_645
C24 H5 3.4698 no 7_555
C24 H6 3.4445 no 7_555
C24 H13 3.2960 no 15_645
C24 H16C 3.2398 no 15_645
C24 H18A 3.5426 no 16_545
C25 H25 3.3235 no 16_545
H4 H17A 3.4284 no 12_645
H4 H23 3.2178 no 8_554
H5 C13 3.2722 no 12_645
H5 C14 3.5407 no 12_645
H5 C23 3.3015 no 7_554
H5 C23 3.3270 no 8_554
H5 C24 3.4698 no 7_554
H5 H13 3.2737 no 12_645
H5 H17A 3.4752 no 12_645
H5 H22 3.3048 no 8_554
H5 H23 3.2039 no 7_554
H5 H23 2.5621 no 8_554
H5 H24 3.5019 no 7_554
H6 O5A 3.1763 no 10_565
H6 O5B 2.5095 no 12_645
H6 C9 3.2999 no 12_645
H6 C10 3.3608 no 12_645
H6 C11 3.4984 no 12_645
H6 C14 3.5317 no 12_645
H6 C24 3.4445 no 7_554
H6 H15B 3.2057 no 10_565
H6 H24 2.8961 no 7_554
H7 Cl1 2.7886 no .
H7 C15 3.3980 no 10_565
H7 H8A 3.5365 no 12_645
H7 H8B 3.1242 no 12_645
H7 H15B 2.9616 no 10_565
H7 H15C 3.0017 no 10_565
H7 H17B 3.3744 no 9_665
H8A C7 3.4461 no 10_565
H8A C17 3.2334 no 9_665
H8A H7 3.5365 no 10_565
H8A H17A 3.2115 no 9_665
H8A H17B 3.1770 no 9_665
H8A H17C 2.7862 no 9_665
H8B Cl1 2.7609 no .
H8B C7 3.4145 no 10_565
H8B H7 3.1242 no 10_565
H13 C23 3.1861 no 15_655
H13 C24 3.2960 no 15_655
H13 H5 3.2737 no 10_565
H13 H23 2.7623 no 15_655
H13 H24 2.9369 no 15_655
H15B O5A 2.6803 no .
H15B O5B 3.0892 no .
H15B O5B 2.6596 no 3_655
H15B C7 3.4945 no 12_645
H15B H6 3.2057 no 12_645
H15B H7 2.9616 no 12_645
H15B H24 3.3567 no 16_545
H15C Cl1 3.5312 no .
H15C H7 3.0017 no 12_645
H16A C16 2.8662 no 14_665
H16A H16A 2.1955 no 14_665
H16A H16B 3.0135 no 14_665
H16A H16C 2.9759 no 14_665
H16B C16 3.4520 no 14_665
H16B H16A 3.0135 no 14_665
H16B H16C 3.0969 no 14_665
H16C C16 3.2070 no 14_665
H16C C22 3.5842 no 15_655
H16C C23 3.1092 no 15_655
H16C C24 3.2398 no 15_655
H16C H16A 2.9759 no 14_665
H16C H16B 3.0969 no 14_665
H16C H16C 3.0060 no 14_665
H16C H23 3.2152 no 15_655
H16C H24 3.3916 no 15_655
H17A N2 3.4937 no 9_665
H17A C2 3.5537 no 9_665
H17A C3 3.4919 no 10_565
H17A C4 3.1569 no 10_565
H17A C5 3.1746 no 10_565
H17A C6 3.5383 no 10_565
H17A C17 3.5392 no 9_665
H17A H4 3.4284 no 10_565
H17A H5 3.4752 no 10_565
H17A H8A 3.2115 no 9_665
H17A H17A 3.5317 no 9_665
H17A H17C 2.7324 no 9_665
H17B C2 3.4243 no 9_665
H17B C7 3.3122 no 9_665
H17B H7 3.3744 no 9_665
H17B H8A 3.1770 no 9_665
H17C C17 3.1587 no 9_665
H17C H8A 2.7862 no 9_665
H17C H17A 2.7324 no 9_665
H17C H17C 2.7156 no 9_665
H18A O5A 2.7289 no .
H18A O5B 3.0400 no .
H18A O5B 2.6599 no 3_655
H18A C24 3.5426 no 16_545
H18A H24 2.8065 no 16_545
H18A H25 3.4507 no 16_545
H18B Cl2 2.9809 no .
H18B O5A 2.8575 no .
H18B O5B 2.7729 no .
H18B O5B 3.1058 no 3_655
H22 H5 3.3048 no 8_555
H23 C5 3.3070 no 7_555
H23 C5 3.3120 no 8_555
H23 C13 3.4389 no 15_645
H23 H4 3.2178 no 8_555
H23 H5 3.2039 no 7_555
H23 H5 2.5621 no 8_555
H23 H13 2.7623 no 15_645
H23 H16C 3.2152 no 15_645
H24 O5A 3.5913 no 14_665
H24 O5B 2.8145 no 14_665
H24 C6 3.2837 no 7_555
H24 H5 3.5019 no 7_555
H24 H6 2.8961 no 7_555
H24 H13 2.9369 no 15_645
H24 H15B 3.3567 no 16_545
H24 H16C 3.3916 no 15_645
H24 H18A 2.8065 no 16_545
H25 Cl2 2.6405 no .
H25 O5B 3.0557 no 14_665
H25 C25 3.3235 no 16_545
H25 H18A 3.4507 no 16_545
H25 H25 2.6964 no 16_545
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Cu1 N1 C1 -23.9(4) no . . .
O1 Cu1 N1 C3 156.6(4) no . . .
N1 Cu1 O1 S1 86.52(17) no . . .
N1 Cu1 O1 S1 176.52(17) no . . 2_555
N1 Cu1 O1 S1 -93.48(17) no . . 3_555
N1 Cu1 O1 S1 -3.48(17) no . . 4_555
O1 Cu1 N1 C1 -23.9(4) no . 2_555 2_555
O1 Cu1 N1 C3 156.6(4) no . 2_555 2_555
N1 Cu1 O1 S1 -3.48(17) no 2_555 . .
N1 Cu1 O1 S1 86.52(17) no 2_555 . 2_555
N1 Cu1 O1 S1 176.52(17) no 2_555 . 3_555
N1 Cu1 O1 S1 -93.48(17) no 2_555 . 4_555
O1 Cu1 N1 C1 -23.9(4) no . 3_555 3_555
O1 Cu1 N1 C3 156.6(4) no . 3_555 3_555
N1 Cu1 O1 S1 -93.48(17) no 3_555 . .
N1 Cu1 O1 S1 -3.48(17) no 3_555 . 2_555
N1 Cu1 O1 S1 86.52(17) no 3_555 . 3_555
N1 Cu1 O1 S1 176.52(17) no 3_555 . 4_555
O1 Cu1 N1 C1 -23.9(4) no . 4_555 4_555
O1 Cu1 N1 C3 156.6(4) no . 4_555 4_555
N1 Cu1 O1 S1 176.52(17) no 4_555 . .
N1 Cu1 O1 S1 -93.48(17) no 4_555 . 2_555
N1 Cu1 O1 S1 -3.48(17) no 4_555 . 3_555
N1 Cu1 O1 S1 86.52(17) no 4_555 . 4_555
N1 Cu1 N1 C1 -120.4(5) no . 2_555 2_555
N1 Cu1 N1 C3 60.1(5) no . 2_555 2_555
N1 Cu1 N1 C1 72.6(5) no 2_555 . .
N1 Cu1 N1 C3 -106.9(5) no 2_555 . .
N1 Cu1 N1 C1 72.6(5) no . 4_555 4_555
N1 Cu1 N1 C3 -106.9(5) no . 4_555 4_555
N1 Cu1 N1 C1 -120.4(5) no 4_555 . .
N1 Cu1 N1 C3 60.1(5) no 4_555 . .
N1 Cu1 N1 C1 -120.4(5) no 2_555 3_555 3_555
N1 Cu1 N1 C3 60.1(5) no 2_555 3_555 3_555
N1 Cu1 N1 C1 72.6(5) no 3_555 2_555 2_555
N1 Cu1 N1 C3 -106.9(5) no 3_555 2_555 2_555
N1 Cu1 N1 C1 -120.4(5) no 3_555 4_555 4_555
N1 Cu1 N1 C3 60.1(5) no 3_555 4_555 4_555
N1 Cu1 N1 C1 72.6(5) no 4_555 3_555 3_555
N1 Cu1 N1 C3 -106.9(5) no 4_555 3_555 3_555
O2 Cu2 N3 C19 29.1(5) no . . .
O2 Cu2 N3 C21 -167.9(5) no . . .
N3 Cu2 O2 S1 -108.00(19) no . . .
N3 Cu2 O2 S1 162.00(19) no . . 2_555
N3 Cu2 O2 S1 72.00(19) no . . 3_555
N3 Cu2 O2 S1 -18.00(19) no . . 4_555
O2 Cu2 N3 C19 29.1(5) no . 2_555 2_555
O2 Cu2 N3 C21 -167.9(5) no . 2_555 2_555
N3 Cu2 O2 S1 -18.00(19) no 2_555 . .
N3 Cu2 O2 S1 -108.00(19) no 2_555 . 2_555
N3 Cu2 O2 S1 162.00(19) no 2_555 . 3_555
N3 Cu2 O2 S1 72.00(19) no 2_555 . 4_555
O2 Cu2 N3 C19 29.1(5) no . 3_555 3_555
O2 Cu2 N3 C21 -167.9(5) no . 3_555 3_555
N3 Cu2 O2 S1 72.00(19) no 3_555 . .
N3 Cu2 O2 S1 -18.00(19) no 3_555 . 2_555
N3 Cu2 O2 S1 -108.00(19) no 3_555 . 3_555
N3 Cu2 O2 S1 162.00(19) no 3_555 . 4_555
O2 Cu2 N3 C19 29.1(5) no . 4_555 4_555
O2 Cu2 N3 C21 -167.9(5) no . 4_555 4_555
N3 Cu2 O2 S1 162.00(19) no 4_555 . .
N3 Cu2 O2 S1 72.00(19) no 4_555 . 2_555
N3 Cu2 O2 S1 -18.00(19) no 4_555 . 3_555
N3 Cu2 O2 S1 -108.00(19) no 4_555 . 4_555
N3 Cu2 N3 C19 125.6(5) no . 2_555 2_555
N3 Cu2 N3 C21 -71.4(6) no . 2_555 2_555
N3 Cu2 N3 C19 -67.3(5) no 2_555 . .
N3 Cu2 N3 C21 95.7(6) no 2_555 . .
N3 Cu2 N3 C19 -67.3(5) no . 4_555 4_555
N3 Cu2 N3 C21 95.7(6) no . 4_555 4_555
N3 Cu2 N3 C19 125.6(5) no 4_555 . .
N3 Cu2 N3 C21 -71.4(6) no 4_555 . .
N3 Cu2 N3 C19 125.6(5) no 2_555 3_555 3_555
N3 Cu2 N3 C21 -71.4(6) no 2_555 3_555 3_555
N3 Cu2 N3 C19 -67.3(5) no 3_555 2_555 2_555
N3 Cu2 N3 C21 95.7(6) no 3_555 2_555 2_555
N3 Cu2 N3 C19 125.6(5) no 3_555 4_555 4_555
N3 Cu2 N3 C21 -71.4(6) no 3_555 4_555 4_555
N3 Cu2 N3 C19 -67.3(5) no 4_555 3_555 3_555
N3 Cu2 N3 C21 95.7(6) no 4_555 3_555 3_555
S1 S1 S1 S1 180.0(9) no 2_555 3_555 4_555
S1 S1 S1 S1 0.0(5) no 2_555 3_555 2_555
S1 S1 S1 O1 90.0(7) no 2_555 3_555 .
S1 S1 S1 O2 -90.0(7) no 2_555 3_555 .
S1 S1 S1 O3 -179.8(9) no 2_555 3_555 3_555
S1 S1 S1 O3 -0.1(6) no 2_555 3_555 2_555
S1 S1 S1 O4 0.2(7) no 2_555 3_555 3_555
S1 S1 S1 O4 179.9(8) no 2_555 3_555 4_555
S1 S1 S1 S1 0.0(3) no 3_555 2_555 3_555
S1 S1 S1 S1 0.0(6) no 3_555 2_555 4_555
S1 S1 S1 O1 -63.9(5) no 3_555 2_555 .
S1 S1 S1 O2 63.9(5) no 3_555 2_555 .
S1 S1 S1 O3 179.8(6) no 3_555 2_555 .
S1 S1 S1 O4 -179.9(7) no 3_555 2_555 2_555
S1 S1 S1 O4 -0.2(9) no 3_555 2_555 3_555
S1 S1 S1 S1 0.0(3) no 2_555 4_555 2_555
S1 S1 S1 S1 0.0(6) no 2_555 4_555 3_555
S1 S1 S1 O1 63.9(5) no 2_555 4_555 .
S1 S1 S1 O2 -63.9(5) no 2_555 4_555 .
S1 S1 S1 O3 -179.8(6) no 2_555 4_555 4_555
S1 S1 S1 O3 -0.3(14) no 2_555 4_555 3_555
S1 S1 S1 O4 179.9(7) no 2_555 4_555 .
S1 S1 S1 S1 0.0(6) no 4_555 2_555 3_555
S1 S1 S1 S1 0.0(3) no 4_555 2_555 4_555
S1 S1 S1 O1 -63.9(5) no 4_555 2_555 .
S1 S1 S1 O2 63.9(5) no 4_555 2_555 .
S1 S1 S1 O3 179.8(7) no 4_555 2_555 .
S1 S1 S1 O4 -179.9(6) no 4_555 2_555 2_555
S1 S1 S1 O4 -0.2(14) no 4_555 2_555 3_555
S1 S1 O1 Cu1 129.4(4) no 2_555 . .
S1 S1 O1 S1 -0.0(3) no 2_555 . 2_555
S1 S1 O1 S1 -50.6(4) no 2_555 . 3_555
S1 S1 O1 S1 -101.2(4) no 2_555 . 4_555
O1 S1 S1 S1 63.9(4) no . 2_555 3_555
O1 S1 S1 S1 63.9(4) no . 2_555 4_555
O1 S1 S1 O1 0.00(14) no . 2_555 .
O1 S1 S1 O2 127.8(4) no . 2_555 .
O1 S1 S1 O3 -116.3(4) no . 2_555 .
O1 S1 S1 O4 -116.0(4) no . 2_555 2_555
O1 S1 S1 O4 63.7(11) no . 2_555 3_555
S1 S1 O2 Cu2 -129.4(4) no 2_555 . .
S1 S1 O2 S1 0.0(3) no 2_555 . 2_555
S1 S1 O2 S1 50.6(4) no 2_555 . 3_555
S1 S1 O2 S1 101.1(4) no 2_555 . 4_555
O2 S1 S1 S1 -63.9(4) no . 2_555 3_555
O2 S1 S1 S1 -63.9(4) no . 2_555 4_555
O2 S1 S1 O1 -127.8(4) no . 2_555 .
O2 S1 S1 O2 -0.00(14) no . 2_555 .
O2 S1 S1 O3 115.9(4) no . 2_555 .
O2 S1 S1 O4 116.2(4) no . 2_555 2_555
O2 S1 S1 O4 -64.1(11) no . 2_555 3_555
S1 S1 O3 S1 -0.0(4) no 2_555 . 2_555
S1 S1 O3 O4 -0.7(9) no 2_555 . 2_555
O3 S1 S1 S1 -179.8(6) no . 2_555 3_555
O3 S1 S1 S1 -179.8(7) no . 2_555 4_555
O3 S1 S1 O1 116.3(5) no . 2_555 .
O3 S1 S1 O2 -115.9(5) no . 2_555 .
O3 S1 S1 O3 0.0(3) no . 2_555 .
O3 S1 S1 O4 0.3(4) no . 2_555 2_555
O3 S1 S1 O4 179.9(11) no . 2_555 3_555
S1 S1 O3 S1 0.3(12) no 2_555 4_555 4_555
S1 S1 O3 O4 179.5(14) no 2_555 4_555 .
O3 S1 S1 S1 -0.3(14) no 4_555 2_555 3_555
O3 S1 S1 S1 -0.3(10) no 4_555 2_555 4_555
O3 S1 S1 O1 -64.2(12) no 4_555 2_555 .
O3 S1 S1 O2 63.7(12) no 4_555 2_555 .
O3 S1 S1 O3 179.6(14) no 4_555 2_555 .
O3 S1 S1 O4 179.9(12) no 4_555 2_555 2_555
O3 S1 S1 O4 -0(2) no 4_555 2_555 3_555
S1 S1 O4 S1 -0.0(4) no 2_555 2_555 2_555
S1 S1 O4 O3 179.2(10) no 2_555 2_555 .
O4 S1 S1 S1 179.9(7) no 2_555 2_555 3_555
O4 S1 S1 S1 179.9(6) no 2_555 2_555 4_555
O4 S1 S1 O1 116.0(5) no 2_555 2_555 .
O4 S1 S1 O2 -116.2(5) no 2_555 2_555 .
O4 S1 S1 O3 -0.3(4) no 2_555 2_555 .
O4 S1 S1 O4 0.0(3) no 2_555 2_555 2_555
O4 S1 S1 O4 179.6(13) no 2_555 2_555 3_555
S1 S1 S1 S1 0.0(6) no 3_555 4_555 2_555
S1 S1 S1 S1 0.0(3) no 3_555 4_555 3_555
S1 S1 S1 O1 63.9(5) no 3_555 4_555 .
S1 S1 S1 O2 -63.9(5) no 3_555 4_555 .
S1 S1 S1 O3 -179.8(7) no 3_555 4_555 4_555
S1 S1 S1 O3 -0.3(9) no 3_555 4_555 3_555
S1 S1 S1 O4 179.9(6) no 3_555 4_555 .
S1 S1 S1 S1 0.0(5) no 4_555 3_555 4_555
S1 S1 S1 S1 180.0(9) no 4_555 3_555 2_555
S1 S1 S1 O1 -90.0(7) no 4_555 3_555 .
S1 S1 S1 O2 90.0(7) no 4_555 3_555 .
S1 S1 S1 O3 0.2(7) no 4_555 3_555 3_555
S1 S1 S1 O3 179.9(8) no 4_555 3_555 2_555
S1 S1 S1 O4 -179.8(9) no 4_555 3_555 3_555
S1 S1 S1 O4 -0.1(6) no 4_555 3_555 4_555
S1 S1 O1 Cu1 -180.0(5) no 3_555 . .
S1 S1 O1 S1 50.6(4) no 3_555 . 2_555
S1 S1 O1 S1 0.0(3) no 3_555 . 3_555
S1 S1 O1 S1 -50.6(4) no 3_555 . 4_555
O1 S1 S1 S1 90.0(4) no . 3_555 4_555
O1 S1 S1 S1 -90.0(4) no . 3_555 2_555
O1 S1 S1 O1 0.0 no . 3_555 .
O1 S1 S1 O2 -180.0(5) no . 3_555 .
O1 S1 S1 O3 90.2(6) no . 3_555 3_555
O1 S1 S1 O3 -90.1(4) no . 3_555 2_555
O1 S1 S1 O4 -89.8(6) no . 3_555 3_555
O1 S1 S1 O4 89.9(4) no . 3_555 4_555
S1 S1 O2 Cu2 180.0(5) no 3_555 . .
S1 S1 O2 S1 -50.6(4) no 3_555 . 2_555
S1 S1 O2 S1 -0.0(3) no 3_555 . 3_555
S1 S1 O2 S1 50.6(4) no 3_555 . 4_555
O2 S1 S1 S1 -90.0(4) no . 3_555 4_555
O2 S1 S1 S1 90.0(4) no . 3_555 2_555
O2 S1 S1 O1 180.0(5) no . 3_555 .
O2 S1 S1 O2 -0.0 no . 3_555 .
O2 S1 S1 O3 -89.8(6) no . 3_555 3_555
O2 S1 S1 O3 89.9(4) no . 3_555 2_555
O2 S1 S1 O4 90.2(6) no . 3_555 3_555
O2 S1 S1 O4 -90.1(4) no . 3_555 4_555
S1 S1 O3 S1 -0.1(5) no 3_555 . 2_555
S1 S1 O3 O4 -0.8(12) no 3_555 . 2_555
O3 S1 S1 S1 -179.8(9) no . 3_555 4_555
O3 S1 S1 S1 0.2(6) no . 3_555 2_555
O3 S1 S1 O1 90.2(7) no . 3_555 .
O3 S1 S1 O2 -89.8(7) no . 3_555 .
O3 S1 S1 O3 -179.6(6) no . 3_555 3_555
O3 S1 S1 O3 0.1(8) no . 3_555 2_555
O3 S1 S1 O4 0.4(11) no . 3_555 3_555
O3 S1 S1 O4 -179.9(6) no . 3_555 4_555
S1 S1 O3 S1 0.1(3) no 3_555 4_555 4_555
S1 S1 O3 O4 179.3(8) no 3_555 4_555 .
O3 S1 S1 S1 -0.1(4) no 4_555 3_555 4_555
O3 S1 S1 S1 179.9(6) no 4_555 3_555 2_555
O3 S1 S1 O1 -90.1(5) no 4_555 3_555 .
O3 S1 S1 O2 89.9(5) no 4_555 3_555 .
O3 S1 S1 O3 0.1(8) no 4_555 3_555 3_555
O3 S1 S1 O3 179.7(4) no 4_555 3_555 2_555
O3 S1 S1 O4 -180.0(6) no 4_555 3_555 3_555
O3 S1 S1 O4 -0.3(6) no 4_555 3_555 4_555
S1 S1 O4 S1 -0.1(5) no 3_555 . 4_555
S1 S1 O4 O3 -0.8(12) no 3_555 . 4_555
O4 S1 S1 S1 0.2(6) no . 3_555 4_555
O4 S1 S1 S1 -179.8(9) no . 3_555 2_555
O4 S1 S1 O1 -89.8(7) no . 3_555 .
O4 S1 S1 O2 90.2(7) no . 3_555 .
O4 S1 S1 O3 0.4(11) no . 3_555 3_555
O4 S1 S1 O3 -180.0(6) no . 3_555 2_555
O4 S1 S1 O4 -179.7(6) no . 3_555 3_555
O4 S1 S1 O4 0.0(8) no . 3_555 4_555
S1 S1 O4 S1 0.1(4) no 3_555 2_555 2_555
S1 S1 O4 O3 179.3(8) no 3_555 2_555 .
O4 S1 S1 S1 179.9(6) no 2_555 3_555 4_555
O4 S1 S1 S1 -0.1(4) no 2_555 3_555 2_555
O4 S1 S1 O1 89.9(5) no 2_555 3_555 .
O4 S1 S1 O2 -90.1(5) no 2_555 3_555 .
O4 S1 S1 O3 -179.9(6) no 2_555 3_555 3_555
O4 S1 S1 O3 -0.3(6) no 2_555 3_555 2_555
O4 S1 S1 O4 0.0(8) no 2_555 3_555 3_555
O4 S1 S1 O4 179.8(5) no 2_555 3_555 4_555
S1 S1 O1 Cu1 -129.4(5) no 4_555 . .
S1 S1 O1 S1 101.2(5) no 4_555 . 2_555
S1 S1 O1 S1 50.6(4) no 4_555 . 3_555
S1 S1 O1 S1 0.0(4) no 4_555 . 4_555
O1 S1 S1 S1 -63.9(4) no . 4_555 2_555
O1 S1 S1 S1 -63.9(4) no . 4_555 3_555
O1 S1 S1 O1 0.00(14) no . 4_555 .
O1 S1 S1 O2 -127.8(4) no . 4_555 .
O1 S1 S1 O3 116.3(4) no . 4_555 4_555
O1 S1 S1 O3 -64.2(11) no . 4_555 3_555
O1 S1 S1 O4 116.0(4) no . 4_555 .
S1 S1 O2 Cu2 129.4(5) no 4_555 . .
S1 S1 O2 S1 -101.1(5) no 4_555 . 2_555
S1 S1 O2 S1 -50.6(4) no 4_555 . 3_555
S1 S1 O2 S1 0.0(4) no 4_555 . 4_555
O2 S1 S1 S1 63.9(4) no . 4_555 2_555
O2 S1 S1 S1 63.9(4) no . 4_555 3_555
O2 S1 S1 O1 127.8(4) no . 4_555 .
O2 S1 S1 O2 0.00(14) no . 4_555 .
O2 S1 S1 O3 -115.9(4) no . 4_555 4_555
O2 S1 S1 O3 63.7(11) no . 4_555 3_555
O2 S1 S1 O4 -116.2(4) no . 4_555 .
S1 S1 O3 S1 0.0(4) no 4_555 4_555 4_555
S1 S1 O3 O4 179.2(10) no 4_555 4_555 .
O3 S1 S1 S1 179.8(6) no 4_555 4_555 2_555
O3 S1 S1 S1 179.8(7) no 4_555 4_555 3_555
O3 S1 S1 O1 -116.3(5) no 4_555 4_555 .
O3 S1 S1 O2 115.9(5) no 4_555 4_555 .
O3 S1 S1 O3 0.0(3) no 4_555 4_555 4_555
O3 S1 S1 O3 179.6(13) no 4_555 4_555 3_555
O3 S1 S1 O4 -0.3(4) no 4_555 4_555 .
S1 S1 O4 S1 0.0(4) no 4_555 . 4_555
S1 S1 O4 O3 -0.7(9) no 4_555 . 4_555
O4 S1 S1 S1 -179.9(7) no . 4_555 2_555
O4 S1 S1 S1 -179.9(6) no . 4_555 3_555
O4 S1 S1 O1 -116.0(5) no . 4_555 .
O4 S1 S1 O2 116.2(5) no . 4_555 .
O4 S1 S1 O3 0.3(4) no . 4_555 4_555
O4 S1 S1 O3 179.9(11) no . 4_555 3_555
O4 S1 S1 O4 0.0(3) no . 4_555 .
S1 S1 O4 S1 0.3(12) no 4_555 2_555 2_555
S1 S1 O4 O3 179.5(14) no 4_555 2_555 .
O4 S1 S1 S1 -0.2(10) no 2_555 4_555 2_555
O4 S1 S1 S1 -0.2(14) no 2_555 4_555 3_555
O4 S1 S1 O1 63.7(12) no 2_555 4_555 .
O4 S1 S1 O2 -64.1(12) no 2_555 4_555 .
O4 S1 S1 O3 179.9(12) no 2_555 4_555 4_555
O4 S1 S1 O3 -0(2) no 2_555 4_555 3_555
O4 S1 S1 O4 179.6(14) no 2_555 4_555 .
O1 S1 O2 Cu2 180.0 no . . .
O1 S1 O2 S1 -50.6(3) no . . 2_555
O1 S1 O2 S1 0.0(3) no . . 3_555
O1 S1 O2 S1 50.6(3) no . . 4_555
O2 S1 O1 Cu1 180.0 no . . .
O2 S1 O1 S1 50.6(3) no . . 2_555
O2 S1 O1 S1 -0.0(3) no . . 3_555
O2 S1 O1 S1 -50.6(3) no . . 4_555
O1 S1 O3 S1 60.4(4) no . . 2_555
O1 S1 O3 O4 59.7(9) no . . 2_555
O3 S1 O1 Cu1 60.1(9) no . . .
O3 S1 O1 S1 -69.4(7) no . . 2_555
O3 S1 O1 S1 -119.9(6) no . . 3_555
O3 S1 O1 S1 -170.5(7) no . . 4_555
O1 S1 O3 S1 -55.8(3) no . 4_555 4_555
O1 S1 O3 O4 123.4(7) no . 4_555 .
O3 S1 O1 Cu1 -79.8(7) no 4_555 . .
O3 S1 O1 S1 150.7(6) no 4_555 . 2_555
O3 S1 O1 S1 100.2(5) no 4_555 . 3_555
O3 S1 O1 S1 49.6(5) no 4_555 . 4_555
O1 S1 O4 S1 -60.6(4) no . . 4_555
O1 S1 O4 O3 -61.3(9) no . . 4_555
O4 S1 O1 Cu1 -59.7(9) no . . .
O4 S1 O1 S1 170.9(8) no . . 2_555
O4 S1 O1 S1 120.3(7) no . . 3_555
O4 S1 O1 S1 69.7(7) no . . 4_555
O1 S1 O4 S1 56.0(3) no . 2_555 2_555
O1 S1 O4 O3 -124.8(8) no . 2_555 .
O4 S1 O1 Cu1 79.8(7) no 2_555 . .
O4 S1 O1 S1 -49.6(5) no 2_555 . 2_555
O4 S1 O1 S1 -100.2(5) no 2_555 . 3_555
O4 S1 O1 S1 -150.8(6) no 2_555 . 4_555
O2 S1 O3 S1 -60.5(4) no . . 2_555
O2 S1 O3 O4 -61.2(9) no . . 2_555
O3 S1 O2 Cu2 -59.9(9) no . . .
O3 S1 O2 S1 69.5(7) no . . 2_555
O3 S1 O2 S1 120.1(6) no . . 3_555
O3 S1 O2 S1 170.7(7) no . . 4_555
O2 S1 O3 S1 56.0(3) no . 4_555 4_555
O2 S1 O3 O4 -124.7(7) no . 4_555 .
O3 S1 O2 Cu2 79.7(7) no 4_555 . .
O3 S1 O2 S1 -150.9(6) no 4_555 . 2_555
O3 S1 O2 S1 -100.3(5) no 4_555 . 3_555
O3 S1 O2 S1 -49.8(5) no 4_555 . 4_555
O2 S1 O4 S1 60.5(4) no . . 4_555
O2 S1 O4 O3 59.8(9) no . . 4_555
O4 S1 O2 Cu2 59.8(9) no . . .
O4 S1 O2 S1 -170.7(8) no . . 2_555
O4 S1 O2 S1 -120.2(7) no . . 3_555
O4 S1 O2 S1 -69.6(7) no . . 4_555
O2 S1 O4 S1 -55.8(3) no . 2_555 2_555
O2 S1 O4 O3 123.4(8) no . 2_555 .
O4 S1 O2 Cu2 -79.9(7) no 2_555 . .
O4 S1 O2 S1 49.5(5) no 2_555 . 2_555
O4 S1 O2 S1 100.1(5) no 2_555 . 3_555
O4 S1 O2 S1 150.6(6) no 2_555 . 4_555
O3 S1 O3 S1 179.7(10) no . 4_555 4_555
O3 S1 O3 O4 -1.0(11) no . 4_555 .
O3 S1 O3 S1 -179.7(10) no 4_555 . 2_555
O3 S1 O3 O4 179.6(8) no 4_555 . 2_555
O3 S1 O4 S1 179.9(8) no . . 4_555
O3 S1 O4 O3 179.2(8) no . . 4_555
O4 S1 O3 S1 179.9(8) no . . 2_555
O4 S1 O3 O4 179.2(8) no . . 2_555
O3 S1 O4 S1 -179.2(13) no . 2_555 2_555
O3 S1 O4 O3 -0.0(8) no . 2_555 .
O4 S1 O3 S1 0.7(11) no 2_555 . 2_555
O4 S1 O3 O4 0.0(7) no 2_555 . 2_555
O3 S1 O4 S1 0.7(11) no 4_555 . 4_555
O3 S1 O4 O3 -0.0(7) no 4_555 . 4_555
O4 S1 O3 S1 -179.2(12) no . 4_555 4_555
O4 S1 O3 O4 -0.0(8) no . 4_555 .
O3 S1 O4 S1 -179.8(16) no 4_555 2_555 2_555
O3 S1 O4 O3 -0.6(17) no 4_555 2_555 .
O4 S1 O3 S1 -179.9(16) no 2_555 4_555 4_555
O4 S1 O3 O4 -0.7(17) no 2_555 4_555 .
O4 S1 O4 S1 179.8(10) no . 2_555 2_555
O4 S1 O4 O3 -1.0(11) no . 2_555 .
O4 S1 O4 S1 -179.7(10) no 2_555 . 4_555
O4 S1 O4 O3 179.6(8) no 2_555 . 4_555
S1 O3 O4 S1 0.5(9) no . 2_555 2_555
S1 O3 O4 S1 0.0(3) no . 2_555 .
S1 O3 O4 S1 -0.0(3) no 2_555 2_555 2_555
S1 O3 O4 S1 -0.5(9) no 2_555 2_555 .
Cu1 N1 C1 N2 -177.9(4) no . . .
Cu1 N1 C3 C2 178.5(4) no . . .
Cu1 N1 C3 C4 -0.0(12) no . . .
C1 N1 C3 C2 -1.1(8) no . . .
C1 N1 C3 C4 -179.6(7) no . . .
C3 N1 C1 N2 1.7(8) no . . .
C1 N2 C2 C3 0.8(8) no . . .
C1 N2 C2 C7 -178.7(7) no . . .
C2 N2 C1 N1 -1.6(9) no . . .
C1 N2 C8 C9 16.6(11) no . . .
C8 N2 C1 N1 173.7(7) no . . .
C2 N2 C8 C9 -168.8(6) no . . .
C8 N2 C2 C3 -174.8(6) no . . .
C8 N2 C2 C7 5.7(12) no . . .
Cu2 N3 C19 N4 164.4(5) no . . .
Cu2 N3 C21 C20 -162.2(4) no . . .
Cu2 N3 C21 C22 16.2(12) no . . .
C19 N3 C21 C20 2.6(8) no . . .
C19 N3 C21 C22 -179.0(8) no . . .
C21 N3 C19 N4 -2.2(9) no . . .
C18 N4 C19 N3 -175.4(8) no . . .
C19 N4 C18 C11 22.1(12) no . . .
C18 N4 C20 C21 177.1(8) no . . .
C18 N4 C20 C25 1.0(15) no . . .
C20 N4 C18 C11 -153.5(8) no . . .
C19 N4 C20 C21 0.9(9) no . . .
C19 N4 C20 C25 -175.3(9) no . . .
C20 N4 C19 N3 0.8(10) no . . .
N2 C2 C3 N1 0.2(8) no . . .
N2 C2 C3 C4 178.8(6) no . . .
N2 C2 C7 C6 -177.6(7) no . . .
C3 C2 C7 C6 3.0(11) no . . .
C7 C2 C3 N1 179.7(7) no . . .
C7 C2 C3 C4 -1.6(12) no . . .
N1 C3 C4 C5 177.4(7) no . . .
C2 C3 C4 C5 -1.0(11) no . . .
C3 C4 C5 C6 2.0(13) no . . .
C4 C5 C6 C7 -0.6(14) no . . .
C5 C6 C7 C2 -1.9(12) no . . .
N2 C8 C9 C10 84.4(8) no . . .
N2 C8 C9 C14 -97.6(8) no . . .
C8 C9 C10 C11 172.0(6) no . . .
C8 C9 C10 C15 -7.1(12) no . . .
C8 C9 C14 C13 -172.8(7) no . . .
C8 C9 C14 C17 4.7(12) no . . .
C10 C9 C14 C13 5.2(13) no . . .
C10 C9 C14 C17 -177.3(7) no . . .
C14 C9 C10 C11 -5.9(12) no . . .
C14 C9 C10 C15 175.0(7) no . . .
C9 C10 C11 C12 2.4(12) no . . .
C9 C10 C11 C18 -177.2(7) no . . .
C15 C10 C11 C12 -178.5(8) no . . .
C15 C10 C11 C18 1.9(13) no . . .
C10 C11 C12 C13 1.8(15) no . . .
C10 C11 C12 C16 -178.6(8) no . . .
C10 C11 C18 N4 -110.6(9) no . . .
C12 C11 C18 N4 69.8(11) no . . .
C18 C11 C12 C13 -178.6(8) no . . .
C18 C11 C12 C16 1.0(14) no . . .
C11 C12 C13 C14 -2.6(16) no . . .
C16 C12 C13 C14 177.7(9) no . . .
C12 C13 C14 C9 -0.8(15) no . . .
C12 C13 C14 C17 -178.4(9) no . . .
N4 C20 C21 N3 -2.2(9) no . . .
N4 C20 C21 C22 179.2(6) no . . .
N4 C20 C25 C24 179.1(8) no . . .
C21 C20 C25 C24 3.5(14) no . . .
C25 C20 C21 N3 174.4(8) no . . .
C25 C20 C21 C22 -4.2(13) no . . .
N3 C21 C22 C23 -174.6(7) no . . .
C20 C21 C22 C23 3.7(12) no . . .
C21 C22 C23 C24 -2.5(14) no . . .
C22 C23 C24 C25 1.9(15) no . . .
C23 C24 C25 C20 -2.3(14) no . . .
