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#$Date: 2026-06-06 01:15:45 +0200 (Sat 06 de Jun de 2026) $
#$Revision: 306516 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721107.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_7721107
loop_
_publ_author_name
'Yardan, Alper'
_publ_section_title
;
 A Ligand in the Metal Salt Sea: Extreme Metal-to-Ligand Ratios and the
 Thermodynamic Driving Force of the Halogen Bond
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00722H
_journal_year                    2026
_chemical_formula_moiety         'C18 H18 Br2 Cu2 N2 O8 S'
_chemical_formula_sum            'C18 H18 Br2 Cu2 N2 O8 S'
_chemical_formula_weight         709.312
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           expo2.3
_audit_update_record
;
2026-05-12 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                106.10(2)
_cell_angle_beta                 90.51(2)
_cell_angle_gamma                107.93(2)
_cell_formula_units_Z            2
_cell_length_a                   17.159(4)
_cell_length_b                   10.599(3)
_cell_length_c                   10.619(3)
_cell_measurement_reflns_used    4189
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.998
_cell_measurement_theta_min      2.503
_cell_volume                     1756.0(9)
_computing_structure_refinement  EXPO2014
_computing_structure_solution    EXPO2014
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device_type  'PANalytical EMPYREAN'
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_number            4189
_diffrn_reflns_theta_full        29.998
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.503
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'microcrystalline powder'
_pd_proc_ls_prof_R_factor        0.1045
_pd_proc_ls_prof_wR_factor       0.1445
_refine_ls_goodness_of_fit_all   8.22
_cod_data_source_file            d6dt00722h2.cif
_cod_data_source_block           global
_cod_original_cell_volume        1755.8(5)
_cod_database_code               7721107
_diffrn_radiation_tube_anode     Cu
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
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_occupancy
_atom_site_adp_type
Cu Cu1 0.8070 0.3451 0.4874 0.0380 1.0000 Uiso
Br Br1 0.6140 -0.3416 0.0550 0.0380 1.0000 Uiso
O O1 0.8348 0.2016 0.3756 0.0380 1.0000 Uiso
N N1 0.6875 0.2605 0.4459 0.0380 1.0000 Uiso
C C1 0.7850 0.0876 0.3084 0.0380 1.0000 Uiso
C C2 0.8188 -0.0118 0.2382 0.0380 1.0000 Uiso
C C3 0.7674 -0.1363 0.1638 0.0380 1.0000 Uiso
C C4 0.6814 -0.1690 0.1572 0.0380 1.0000 Uiso
C C5 0.6437 -0.0780 0.2237 0.0380 1.0000 Uiso
C C6 0.6962 0.0522 0.3006 0.0380 1.0000 Uiso
C C7 0.6546 0.1440 0.3683 0.0380 1.0000 Uiso
C C8 0.6381 0.3384 0.5117 0.0380 1.0000 Uiso
C C9 0.5933 0.2893 0.6196 0.0380 1.0000 Uiso
H H1 0.8860 0.0149 0.2443 0.0456 1.0000 Uiso
H H2 0.7948 -0.2099 0.1104 0.0456 1.0000 Uiso
H H3 0.5765 -0.1033 0.2189 0.0456 1.0000 Uiso
H H4 0.5866 0.1048 0.3522 0.0456 1.0000 Uiso
H H5 0.6774 0.4437 0.5493 0.0456 1.0000 Uiso
H H6 0.5898 0.3335 0.4397 0.0456 1.0000 Uiso
H H7 0.7369 0.0176 0.5325 0.0456 1.0000 Uiso
H H8 1.0064 0.5532 1.0448 0.0456 1.0000 Uiso
H H9 0.6106 -0.1361 0.5914 0.0456 1.0000 Uiso
C C10 0.7169 0.0459 0.6299 0.0380 1.0000 Uiso
C C11 0.6455 -0.0405 0.6600 0.0380 1.0000 Uiso
H H10 0.9660 0.6509 0.8364 0.0456 1.0000 Uiso
Cu Cu2 0.8952 0.4204 0.7613 0.0380 1.0000 Uiso
O O2 0.8270 0.2454 0.6704 0.0380 1.0000 Uiso
C C12 0.7655 0.1692 0.7148 0.0380 1.0000 Uiso
O O3 0.9853 0.5887 0.8733 0.0380 1.0000 Uiso
C C13 0.9727 0.6092 1.0080 0.0380 1.0000 Uiso
C C14 0.6242 -0.0032 0.7920 0.0380 1.0000 Uiso
N N2 0.8480 0.4195 0.9271 0.0380 1.0000 Uiso
Br Br2 0.5274 -0.1172 0.8405 0.0380 1.0000 Uiso
C C15 0.7401 0.2045 0.8441 0.0380 1.0000 Uiso
H H11 0.9986 0.7156 1.0631 0.0456 1.0000 Uiso
C C16 0.8797 0.5520 1.0241 0.0380 1.0000 Uiso
C C17 0.6676 0.1224 0.8776 0.0380 1.0000 Uiso
C C18 0.7800 0.3309 0.9408 0.0380 1.0000 Uiso
H H12 0.8685 0.5465 1.1248 0.0456 1.0000 Uiso
H H13 0.6483 0.1512 0.9757 0.0456 1.0000 Uiso
H H14 0.7521 0.3486 1.0344 0.0456 1.0000 Uiso
H H15 0.8485 0.6189 1.0014 0.0456 1.0000 Uiso
S S1 0.9033 0.6051 0.5980 0.0380 1.0000 Uiso
O O4 0.9030 0.6737 0.7401 0.0380 1.0000 Uiso
O O5 0.9591 0.6806 0.5230 0.0380 1.0000 Uiso
O O6 0.8127 0.5425 0.5358 0.0380 1.0000 Uiso
O O7 0.9195 0.4670 0.5935 0.0380 1.0000 Uiso
O O8 0.5606 0.1491 0.5933 0.0380 1.0000 Uiso
H H16 0.6391 0.3341 0.7064 0.0456 1.0000 Uiso
H H17 0.5411 0.3276 0.6426 0.0456 1.0000 Uiso
H H18 0.5788 0.1082 0.5107 0.0456 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S Sulphur 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Copper 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Bromine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.54060 1.00000
1.54443 0.50000
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
O1 Cu1 N1 96.65 . .
O1 Cu1 O2 86.93 . .
O1 Cu1 O6 148.01 . .
O1 Cu1 O7 101.33 . .
Cu1 O1 C1 125.66 . .
N1 Cu1 O2 99.27 . .
N1 Cu1 O6 98.38 . .
N1 Cu1 O7 159.62 . .
Cu1 N1 C7 123.17 . .
Cu1 N1 C8 117.02 . .
O2 Cu1 O6 118.03 . .
O2 Cu1 O7 72.42 . .
Cu1 O2 Cu2 87.04 . .
Cu1 O2 C12 122.07 . .
O6 Cu1 O7 70.91 . .
Cu1 O6 S1 97.00 . .
Cu1 O7 Cu2 97.16 . .
Cu1 O7 S1 93.11 . .
Br1 C4 C3 120.19 . .
Br1 C4 C5 117.08 . .
O1 C1 C2 116.71 . .
O1 C1 C6 124.80 . .
C7 N1 C8 119.80 . .
N1 C7 C6 125.80 . .
N1 C7 H4 117.74 . .
N1 C8 C9 115.88 . .
N1 C8 H5 106.83 . .
N1 C8 H6 109.02 . .
C2 C1 C6 118.48 . .
C1 C2 C3 118.75 . .
C1 C2 H1 118.49 . .
C1 C6 C5 122.03 . .
C1 C6 C7 123.69 . .
C3 C2 H1 122.75 . .
C2 C3 C4 122.05 . .
C2 C3 H2 117.20 . .
C4 C3 H2 120.75 . .
C3 C4 C5 122.73 . .
C4 C5 C6 115.95 . .
C4 C5 H3 122.95 . .
C6 C5 H3 121.10 . .
C5 C6 C7 114.27 . .
C6 C7 H4 116.42 . .
C9 C8 H5 110.68 . .
C9 C8 H6 105.62 . .
C8 C9 O8 115.37 . .
C8 C9 H16 104.82 . .
C8 C9 H17 112.30 . .
H5 C8 H6 108.64 . .
O8 C9 H16 111.10 . .
O8 C9 H17 104.62 . .
C9 O8 H18 106.91 . .
H16 C9 H17 108.58 . .
H7 C10 C11 119.54 . .
H7 C10 C12 115.74 . .
H8 C13 O3 106.29 . .
H8 C13 H11 106.77 . .
H8 C13 C16 110.22 . .
H9 C11 C10 121.88 . .
H9 C11 C14 120.31 . .
C11 C10 C12 124.71 . .
C10 C11 C14 117.55 . .
C10 C12 O2 118.29 . .
C10 C12 C15 115.55 . .
C11 C14 Br2 119.83 . .
C11 C14 C17 119.67 . .
H10 O3 Cu2 91.43 . .
H10 O3 C13 111.55 . .
O2 Cu2 O3 166.99 . .
O2 Cu2 N2 94.58 . .
O2 Cu2 O7 91.04 . .
Cu2 O2 C12 126.05 . .
O3 Cu2 N2 84.31 . .
O3 Cu2 O7 94.56 . .
Cu2 O3 C13 109.89 . .
N2 Cu2 O7 159.12 . .
Cu2 N2 C16 111.64 . .
Cu2 N2 C18 125.23 . .
Cu2 O7 S1 110.51 . .
O2 C12 C15 126.08 . .
C12 C15 C17 121.58 . .
C12 C15 C18 122.90 . .
O3 C13 H11 111.21 . .
O3 C13 C16 110.70 . .
H11 C13 C16 111.45 . .
C13 C16 N2 106.58 . .
C13 C16 H12 112.68 . .
C13 C16 H15 109.26 . .
Br2 C14 C17 119.99 . .
C14 C17 C15 120.16 . .
C14 C17 H13 118.54 . .
C16 N2 C18 119.94 . .
N2 C16 H12 112.54 . .
N2 C16 H15 107.43 . .
N2 C18 C15 123.65 . .
N2 C18 H14 120.28 . .
C17 C15 C18 115.09 . .
C15 C17 H13 120.93 . .
C15 C18 H14 115.95 . .
H12 C16 H15 108.20 . .
O4 S1 O5 118.54 . .
O4 S1 O6 107.54 . .
O4 S1 O7 104.60 . .
O5 S1 O6 114.32 . .
O5 S1 O7 111.23 . .
O6 S1 O7 98.32 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.846045 .
Cu1 N1 1.957235 .
Cu1 O2 2.522580 .
Cu1 O6 1.981388 .
Cu1 O7 2.069536 .
Br1 C4 1.854315 .
O1 C1 1.254613 .
N1 C7 1.232885 .
N1 C8 1.418117 .
C1 C2 1.397239 .
C1 C6 1.447138 .
C2 C3 1.354517 .
C2 H1 1.096148 .
C3 C4 1.403153 .
C3 H2 1.066944 .
C4 C5 1.364542 .
C5 C6 1.406967 .
C5 H3 1.097868 .
C6 C7 1.423013 .
C7 H4 1.105664 .
C8 C9 1.507854 .
C8 H5 1.070083 .
C8 H6 1.102006 .
C9 O8 1.361843 .
C9 H16 1.099683 .
C9 H17 1.095869 .
H7 C10 1.083532 .
H8 C13 1.084608 .
H9 C11 1.060865 .
C10 C11 1.386261 .
C10 C12 1.370531 .
C11 C14 1.430103 .
H10 O3 0.986485 .
Cu2 O2 1.841933 .
Cu2 O3 2.020043 .
Cu2 N2 1.945352 .
Cu2 O7 1.991490 .
O2 C12 1.296790 .
C12 C15 1.429258 .
O3 C13 1.414794 .
C13 H11 1.063596 .
C13 C16 1.551621 .
C14 Br2 1.899726 .
C14 C17 1.363388 .
N2 C16 1.430448 .
N2 C18 1.291185 .
C15 C17 1.394561 .
C15 C18 1.406139 .
C16 H12 1.102451 .
C16 H15 1.083793 .
C17 H13 1.085812 .
C18 H14 1.100724 .
S1 O4 1.483568 .
S1 O5 1.444326 .
S1 O6 1.547366 .
S1 O7 1.560029 .
O8 H18 0.966491 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Cu1 O1 C1 -4.62 . . . .
O2 Cu1 O1 C1 94.36 . . . .
O6 Cu1 O1 C1 -122.25 . . . .
O7 Cu1 O1 C1 165.74 . . . .
O1 Cu1 N1 C7 1.67 . . . .
O1 Cu1 N1 C8 -179.53 . . . .
O2 Cu1 N1 C7 -86.29 . . . .
O2 Cu1 N1 C8 92.51 . . . .
O6 Cu1 N1 C7 153.35 . . . .
O6 Cu1 N1 C8 -27.84 . . . .
O7 Cu1 N1 C7 -150.20 . . . .
O7 Cu1 N1 C8 28.61 . . . .
O1 Cu1 O2 Cu2 128.27 . . . .
O1 Cu1 O2 C12 -100.20 . . . .
N1 Cu1 O2 Cu2 -135.48 . . . .
N1 Cu1 O2 C12 -3.95 . . . .
O6 Cu1 O2 Cu2 -30.75 . . . .
O6 Cu1 O2 C12 100.78 . . . .
O7 Cu1 O2 Cu2 25.37 . . . .
O7 Cu1 O2 C12 156.90 . . . .
O1 Cu1 O6 S1 -75.13 . . . .
N1 Cu1 O6 S1 167.67 . . . .
O2 Cu1 O6 S1 62.43 . . . .
O7 Cu1 O6 S1 5.56 . . . .
O1 Cu1 O7 Cu2 -106.57 . . . .
O1 Cu1 O7 S1 142.30 . . . .
N1 Cu1 O7 Cu2 44.90 . . . .
N1 Cu1 O7 S1 -66.23 . . . .
O2 Cu1 O7 Cu2 -23.50 . . . .
O2 Cu1 O7 S1 -134.63 . . . .
O6 Cu1 O7 Cu2 105.65 . . . .
O6 Cu1 O7 S1 -5.48 . . . .
Cu1 O1 C1 C2 -174.86 . . . .
Cu1 O1 C1 C6 4.10 . . . .
Cu1 N1 C7 C6 1.91 . . . .
Cu1 N1 C7 H4 179.36 . . . .
C8 N1 C7 C6 -176.87 . . . .
C8 N1 C7 H4 0.59 . . . .
Cu1 N1 C8 C9 -105.93 . . . .
Cu1 N1 C8 H5 17.91 . . . .
Cu1 N1 C8 H6 135.14 . . . .
C7 N1 C8 C9 72.92 . . . .
C7 N1 C8 H5 -163.24 . . . .
C7 N1 C8 H6 -46.01 . . . .
O1 C1 C2 C3 -179.78 . . . .
O1 C1 C2 H1 -0.82 . . . .
C6 C1 C2 C3 1.20 . . . .
C6 C1 C2 H1 -179.84 . . . .
O1 C1 C6 C5 -179.62 . . . .
O1 C1 C6 C7 0.52 . . . .
C2 C1 C6 C5 -0.68 . . . .
C2 C1 C6 C7 179.45 . . . .
C1 C2 C3 C4 -1.19 . . . .
C1 C2 C3 H2 179.35 . . . .
H1 C2 C3 C4 179.90 . . . .
H1 C2 C3 H2 0.44 . . . .
C2 C3 C4 Br1 -179.46 . . . .
C2 C3 C4 C5 0.62 . . . .
H2 C3 C4 Br1 -0.02 . . . .
H2 C3 C4 C5 -179.95 . . . .
Br1 C4 C5 C6 -179.98 . . . .
Br1 C4 C5 H3 0.15 . . . .
C3 C4 C5 C6 -0.05 . . . .
C3 C4 C5 H3 -179.92 . . . .
C4 C5 C6 C1 0.10 . . . .
C4 C5 C6 C7 180.00 . . . .
H3 C5 C6 C1 180.00 . . . .
H3 C5 C6 C7 -0.15 . . . .
C1 C6 C7 N1 -3.79 . . . .
C1 C6 C7 H4 178.73 . . . .
C5 C6 C7 N1 176.34 . . . .
C5 C6 C7 H4 -1.14 . . . .
N1 C8 C9 O8 -40.25 . . . .
N1 C8 C9 H16 82.28 . . . .
N1 C8 C9 H17 -160.02 . . . .
H5 C8 C9 O8 -162.06 . . . .
H5 C8 C9 H16 -39.53 . . . .
H5 C8 C9 H17 78.17 . . . .
H6 C8 C9 O8 80.53 . . . .
H6 C8 C9 H16 -156.94 . . . .
H6 C8 C9 H17 -39.24 . . . .
C8 C9 O8 H18 6.24 . . . .
H16 C9 O8 H18 -112.88 . . . .
H17 C9 O8 H18 130.14 . . . .
H7 C10 C11 H9 2.23 . . . .
H7 C10 C11 C14 176.39 . . . .
C12 C10 C11 H9 -178.76 . . . .
C12 C10 C11 C14 -4.61 . . . .
H7 C10 C12 O2 4.54 . . . .
H7 C10 C12 C15 -178.56 . . . .
C11 C10 C12 O2 -174.50 . . . .
C11 C10 C12 C15 2.40 . . . .
H9 C11 C14 Br2 -5.55 . . . .
H9 C11 C14 C17 -177.35 . . . .
C10 C11 C14 Br2 -179.80 . . . .
C10 C11 C14 C17 8.40 . . . .
O3 Cu2 O2 Cu1 -140.70 . . . .
O3 Cu2 O2 C12 90.99 . . . .
N2 Cu2 O2 Cu1 134.75 . . . .
N2 Cu2 O2 C12 6.43 . . . .
O7 Cu2 O2 Cu1 -25.12 . . . .
O7 Cu2 O2 C12 -153.44 . . . .
O2 Cu2 O3 H10 166.31 . . . .
O2 Cu2 O3 C13 -80.13 . . . .
N2 Cu2 O3 H10 -107.97 . . . .
N2 Cu2 O3 C13 5.59 . . . .
O7 Cu2 O3 H10 51.09 . . . .
O7 Cu2 O3 C13 164.66 . . . .
O2 Cu2 N2 C16 -172.69 . . . .
O2 Cu2 N2 C18 -13.04 . . . .
O3 Cu2 N2 C16 20.32 . . . .
O3 Cu2 N2 C18 179.97 . . . .
O7 Cu2 N2 C16 -67.56 . . . .
O7 Cu2 N2 C18 92.09 . . . .
O2 Cu2 O7 Cu1 31.38 . . . .
O2 Cu2 O7 S1 127.44 . . . .
O3 Cu2 O7 Cu1 -160.37 . . . .
O3 Cu2 O7 S1 -64.32 . . . .
N2 Cu2 O7 Cu1 -74.38 . . . .
N2 Cu2 O7 S1 21.67 . . . .
Cu1 O2 C12 C10 62.20 . . . .
Cu1 O2 C12 C15 -114.34 . . . .
Cu2 O2 C12 C10 174.58 . . . .
Cu2 O2 C12 C15 -1.96 . . . .
C10 C12 C15 C17 -3.96 . . . .
C10 C12 C15 C18 -176.07 . . . .
O2 C12 C15 C17 172.67 . . . .
O2 C12 C15 C18 0.55 . . . .
H10 O3 C13 H8 -168.71 . . . .
H10 O3 C13 H11 -52.88 . . . .
H10 O3 C13 C16 71.60 . . . .
Cu2 O3 C13 H8 91.42 . . . .
Cu2 O3 C13 H11 -152.74 . . . .
Cu2 O3 C13 C16 -28.27 . . . .
H8 C13 C16 N2 -72.97 . . . .
H8 C13 C16 H12 50.93 . . . .
H8 C13 C16 H15 171.24 . . . .
O3 C13 C16 N2 44.33 . . . .
O3 C13 C16 H12 168.24 . . . .
O3 C13 C16 H15 -71.46 . . . .
H11 C13 C16 N2 168.66 . . . .
H11 C13 C16 H12 -67.43 . . . .
H11 C13 C16 H15 52.88 . . . .
C11 C14 C17 C15 -10.21 . . . .
C11 C14 C17 H13 176.67 . . . .
Br2 C14 C17 C15 178.01 . . . .
Br2 C14 C17 H13 4.88 . . . .
Cu2 N2 C16 C13 -39.23 . . . .
Cu2 N2 C16 H12 -163.23 . . . .
Cu2 N2 C16 H15 77.78 . . . .
C18 N2 C16 C13 159.91 . . . .
C18 N2 C16 H12 35.91 . . . .
C18 N2 C16 H15 -83.09 . . . .
Cu2 N2 C18 C15 15.16 . . . .
Cu2 N2 C18 H14 -169.02 . . . .
C16 N2 C18 C15 173.25 . . . .
C16 N2 C18 H14 -10.93 . . . .
C12 C15 C17 C14 8.10 . . . .
C12 C15 C17 H13 -178.94 . . . .
C18 C15 C17 C14 -179.21 . . . .
C18 C15 C17 H13 -6.25 . . . .
C12 C15 C18 N2 -7.79 . . . .
C12 C15 C18 H14 176.22 . . . .
C17 C15 C18 N2 179.62 . . . .
C17 C15 C18 H14 3.64 . . . .
O4 S1 O6 Cu1 -115.31 . . . .
O5 S1 O6 Cu1 110.83 . . . .
O7 S1 O6 Cu1 -7.05 . . . .
O4 S1 O7 Cu1 117.37 . . . .
O4 S1 O7 Cu2 18.53 . . . .
O5 S1 O7 Cu1 -113.52 . . . .
O5 S1 O7 Cu2 147.65 . . . .
O6 S1 O7 Cu1 6.71 . . . .
O6 S1 O7 Cu2 -92.13 . . . .
