#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/56/2205608.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_2205608
loop_
_publ_author_name
'Gasque, Laura'
'Mijangos, Edgar'
'Ortiz-Frade, Luis '
_publ_section_title
;[μ-5,11-Bis(dimethylethyleneamino)-2,8-dimethyl-1,4,5,6,7,10,11,12-octahydroimidazo[4,5-h]imidazo[4,5-c][1,6]diazecine]bis[aquasulfatocopper(II)]
 hexahydrate: a dinuclear copper sulfate complex based on a diazecine ligand
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m673
_journal_page_last               m676
_journal_paper_doi               10.1107/S1600536805006896
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (S O4)2 (C20 H36 N8) (H2 O)2] , 6H2 O'
_chemical_formula_moiety         'C20 H40 Cu2 N8 O10 S2 , 6H2 O'
_chemical_formula_sum            'C20 H52 Cu2 N8 O16 S2'
_chemical_formula_weight         851.9
_chemical_name_systematic
;μ-[2,8-Dimethyl-5,11-bis(dimethylethyleneamine)-1,4,5,6,7,10,11,12-
octahydroimidazo[4,5-h]imidazo[4,5-c][1,6]diazecine]bis[aquasulfatocopper(II)]
hexahydrate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                103.600(10)
_cell_angle_beta                 93.360(10)
_cell_angle_gamma                108.750(10)
_cell_formula_units_Z            1
_cell_length_a                   6.902(2)
_cell_length_b                   9.036(2)
_cell_length_c                   15.164(4)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.573
_cell_measurement_theta_min      4.95
_cell_volume                     861.1(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2θ/ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6105
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        6.32
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4960
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0609
_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)+(0.0626P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                2931
_reflns_number_total             4960
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wk6042.cif
_cod_data_source_block           I
_cod_database_code               2205608
_cod_database_fobs_code          2205608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cu1 0.91530(9) 0.78851(6) 0.70690(4) 0.01848(15) Uani d . 1 Cu
C2 0.7129(7) 0.7272(5) 0.5026(3) 0.0222(9) Uani d . 1 C
C4 0.7944(6) 0.5371(5) 0.5427(3) 0.0176(8) Uani d . 1 C
C5 0.7452(7) 0.4852(5) 0.4500(3) 0.0205(9) Uani d . 1 C
C6 0.8753(7) 0.4720(5) 0.6138(3) 0.0199(9) Uani d . 1 C
H6A 0.7697 0.4345 0.6509 0.024 Uiso calc R 1 H
H6B 0.9183 0.3823 0.5849 0.024 Uiso calc R 1 H
C8 1.1243(7) 0.5762(5) 0.7575(3) 0.0237(9) Uani d . 1 C
H8A 1.2689 0.6406 0.7792 0.028 Uiso calc R 1 H
H8B 1.1097 0.4625 0.7451 0.028 Uiso calc R 1 H
C9 0.9963(9) 0.6158(6) 0.8295(3) 0.0320(11) Uani d . 1 C
H9A 0.8586 0.5346 0.8141 0.038 Uiso calc R 1 H
H9B 1.0574 0.6126 0.888 0.038 Uiso calc R 1 H
C12 1.1806(10) 0.9094(7) 0.8826(4) 0.0501(16) Uani d . 1 C
H12A 1.1668 1.0136 0.8885 0.075 Uiso calc R 1 H
H12B 1.2868 0.8998 0.8459 0.075 Uiso calc R 1 H
H12C 1.2169 0.8988 0.9424 0.075 Uiso calc R 1 H
C11 0.8161(12) 0.7931(8) 0.8953(4) 0.0546(18) Uani d . 1 C
H11A 0.8504 0.778 0.954 0.082 Uiso calc R 1 H
H11B 0.6865 0.7116 0.8652 0.082 Uiso calc R 1 H
H11C 0.8052 0.8986 0.9035 0.082 Uiso calc R 1 H
C13 0.6654(9) 0.8767(6) 0.5040(3) 0.0325(11) Uani d . 1 C
H13A 0.6037 0.9053 0.5576 0.049 Uiso calc R 1 H
H13B 0.571 0.8578 0.4501 0.049 Uiso calc R 1 H
H13C 0.7908 0.9637 0.5052 0.049 Uiso calc R 1 H
C14 1.2291(7) 0.6565(5) 0.6157(3) 0.0216(9) Uani d . 1 C
H14A 1.2027 0.728 0.5815 0.026 Uiso calc R 1 H
H14B 1.3577 0.7165 0.6571 0.026 Uiso calc R 1 H
N1 0.6929(6) 0.6092(4) 0.4261(2) 0.0231(8) Uani d . 1 N
H1 0.6541 0.6099 0.3713 0.028 Uiso calc R 1 H
N3 0.7759(6) 0.6867(4) 0.5751(2) 0.0219(8) Uani d . 1 N
N7 1.0562(5) 0.6110(4) 0.6716(2) 0.0177(7) Uani d . 1 N
N10 0.9812(7) 0.7795(5) 0.8380(3) 0.0312(9) Uani d . 1 N
O1 1.1668(6) 0.9836(4) 0.6799(3) 0.0367(9) Uani d D 1 O
O2 0.7332(5) 0.9176(4) 0.7371(2) 0.0270(7) Uani d . 1 O
O1W 0.2731(6) 0.3758(5) 0.8992(3) 0.0409(9) Uani d D 1 O
O3 0.9299(6) 1.1708(4) 0.7052(3) 0.0446(10) Uani d . 1 O
O2W 0.6273(8) 0.3235(7) 0.9753(3) 0.0656(15) Uani d D 1 O
O4 0.8566(7) 1.1692(5) 0.8585(3) 0.0505(11) Uani d . 1 O
O3W 0.4710(6) 0.3846(4) 0.7449(2) 0.0316(8) Uani d D 1 O
O5 0.5820(6) 1.1208(5) 0.7389(4) 0.0580(13) Uani d . 1 O
S1 0.77740(19) 1.09736(14) 0.76037(9) 0.0297(3) Uani d . 1 S
H1O 1.121(7) 1.061(6) 0.689(4) 0.045 Uiso d D 1 H
H2O 1.286(6) 1.024(6) 0.712(4) 0.045 Uiso d D 1 H
H1W 0.284(9) 0.449(5) 0.941(3) 0.045 Uiso d D 1 H
H2W 0.152(4) 0.315(6) 0.894(4) 0.045 Uiso d D 1 H
H5W 0.409(8) 0.393(7) 0.792(3) 0.045 Uiso d D 1 H
H6W 0.522(8) 0.315(6) 0.748(4) 0.045 Uiso d D 1 H
H3W 0.521(7) 0.321(7) 0.945(4) 0.045 Uiso d D 1 H
H4W 0.690(7) 0.282(7) 0.939(4) 0.045 Uiso d D 1 H
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 0 '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 0.006 '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
O2 Cu1 N3 . . 93.79(14) yes
O2 Cu1 N10 . . 95.13(15) yes
N3 Cu1 N10 . . 152.59(17) yes
O2 Cu1 N7 . . 168.72(13) yes
N3 Cu1 N7 . . 81.75(14) yes
N10 Cu1 N7 . . 84.53(15) yes
O2 Cu1 O1 . . 95.41(14) yes
N3 Cu1 O1 . . 96.43(15) yes
N10 Cu1 O1 . . 108.43(17) yes
N7 Cu1 O1 . . 95.38(14) yes
N3 C2 N1 . . 109.5(4) ?
N3 C2 C13 . . 126.2(4) ?
N1 C2 C13 . . 124.2(4) ?
C5 C4 N3 . . 110.4(4) ?
C5 C4 C6 . . 134.0(4) ?
N3 C4 C6 . . 115.4(3) ?
C4 C5 N1 . . 104.3(4) ?
C4 C5 C14 . 2_766 129.4(4) ?
N1 C5 C14 . 2_766 125.7(4) ?
N7 C6 C4 . . 105.7(3) ?
N7 C6 H6A . . 110.6 ?
C4 C6 H6A . . 110.6 ?
N7 C6 H6B . . 110.6 ?
C4 C6 H6B . . 110.6 ?
H6A C6 H6B . . 108.7 ?
N7 C8 C9 . . 109.9(4) ?
N7 C8 H8A . . 109.7 ?
C9 C8 H8A . . 109.7 ?
N7 C8 H8B . . 109.7 ?
C9 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
N10 C9 C8 . . 111.5(4) ?
N10 C9 H9A . . 109.3 ?
C8 C9 H9A . . 109.3 ?
N10 C9 H9B . . 109.3 ?
C8 C9 H9B . . 109.3 ?
H9A C9 H9B . . 108 ?
N10 C12 H12A . . 109.5 ?
N10 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N10 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N10 C11 H11A . . 109.5 ?
N10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
N10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C2 C13 H13A . . 109.5 ?
C2 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C2 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C5 C14 N7 2_766 . 113.9(4) ?
C5 C14 H14A 2_766 . 108.8 ?
N7 C14 H14A . . 108.8 ?
C5 C14 H14B 2_766 . 108.8 ?
N7 C14 H14B . . 108.8 ?
H14A C14 H14B . . 107.7 ?
C2 N1 C5 . . 109.0(4) ?
C2 N1 H1 . . 125.5 ?
C5 N1 H1 . . 125.5 ?
C2 N3 C4 . . 106.7(3) yes
C2 N3 Cu1 . . 140.7(3) yes
C4 N3 Cu1 . . 110.3(3) yes
C8 N7 C6 . . 111.8(3) yes
C8 N7 C14 . . 112.8(3) yes
C6 N7 C14 . . 110.2(3) yes
C8 N7 Cu1 . . 108.4(2) yes
C6 N7 Cu1 . . 99.8(2) yes
C14 N7 Cu1 . . 113.2(3) yes
C12 N10 C11 . . 109.6(5) ?
C12 N10 C9 . . 110.8(4) yes
C11 N10 C9 . . 107.4(4) yes
C12 N10 Cu1 . . 109.8(3) yes
C11 N10 Cu1 . . 113.7(3) yes
C9 N10 Cu1 . . 105.5(3) yes
Cu1 O1 H1O . . 103(4) yes
Cu1 O1 H2O . . 123(4) yes
H1O O1 H2O . . 104(4) yes
S1 O2 Cu1 . . 131.3(2) yes
H1W O1W H2W . . 104(5) yes
H3W O2W H4W . . 107(4) yes
H5W O3W H6W . . 104(4) yes
O5 S1 O4 . . 110.0(3) yes
O5 S1 O3 . . 110.3(3) yes
O4 S1 O3 . . 110.2(3) yes
O5 S1 O2 . . 107.0(2) yes
O4 S1 O2 . . 109.5(2) ?
O3 S1 O2 . . 109.8(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O2 . 1.977(3) yes
Cu1 N3 . 2.027(4) yes
Cu1 N10 . 2.039(4) yes
Cu1 N7 . 2.113(3) yes
Cu1 O1 . 2.179(4) yes
C2 N3 . 1.329(6) yes
C2 N1 . 1.343(5) yes
C2 C13 . 1.485(6) no
C4 C5 . 1.358(6) no
C4 N3 . 1.375(5) yes
C4 C6 . 1.503(6) yes
C5 N1 . 1.396(6) yes
C5 C14 2_766 1.493(6) ?
C6 N7 . 1.501(5) yes
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C8 N7 . 1.494(5) yes
C8 C9 . 1.494(6) ?
C8 H8A . 0.97 ?
C8 H8B . 0.97 ?
C9 N10 . 1.493(6) yes
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C12 N10 . 1.486(7) yes
C12 H12A . 0.96 ?
C12 H12B . 0.96 ?
C12 H12C . 0.96 ?
C11 N10 . 1.491(7) yes
C11 H11A . 0.96 ?
C11 H11B . 0.96 ?
C11 H11C . 0.96 ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C14 C5 2_766 1.493(6) ?
C14 N7 . 1.511(6) yes
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
N1 H1 . 0.86 ?
O1 H1O . 0.84(4) yes
O1 H2O . 0.85(4) yes
O2 S1 . 1.502(3) yes
O1W H1W . 0.78(4) yes
O1W H2W . 0.83(2) yes
O3 S1 . 1.471(4) yes
O2W H3W . 0.83(4) yes
O2W H4W . 0.81(4) yes
O4 S1 . 1.469(4) yes
O3W H5W . 0.85(4) yes
O3W H6W . 0.82(4) yes
O5 S1 . 1.461(4) yes
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
O1 H1O O2 1 0.84(4) 2.80(5) 3.077(5) 102(4)
O1 H1O O3 1 0.84(4) 1.89(4) 2.688(5) 159(5)
O1 H1O S1 1 0.84(4) 2.75(5) 3.368(4) 132(5)
O2W H3W O1W 1 0.83(4) 2.06(4) 2.864(6) 163(5)
O3W H5W O1W 1 0.85(4) 1.94(4) 2.783(5) 170(5)
O2W H4W O4 1_545 0.81(4) 2.05(4) 2.859(6) 174(6)
O2W H4W O5 1_545 0.81(4) 2.98(5) 3.566(7) 131(4)
O3W H6W O5 1_545 0.82(4) 1.91(4) 2.713(5) 167(6)
O1 H2O O5 1_655 0.85(4) 1.92(4) 2.728(5) 158(6)
O1W H1W O2W 2_667 0.78(4) 2.02(4) 2.773(6) 162(6)
N1 H1 O3W 2_666 0.86 1.93 2.788(5) 171
O1 H2O O3W 1_665 0.85(4) 3.00(5) 3.420(5) 113(4)
O1W H2W S1 1_445 0.83(2) 2.98(4) 3.688(4) 145(5)
O1W H2W O3 1_445 0.83(2) 2.95(5) 3.391(6) 116(5)
O1W H2W O4 1_445 0.83(2) 2.00(2) 2.815(6) 170(6)
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
N3 C4 C5 N1 . . -0.6(5)
C6 C4 C5 N1 . . -176.0(4)
N3 C4 C5 C14 . 2_766 170.4(4)
C6 C4 C5 C14 . 2_766 -4.9(8)
C5 C4 C6 N7 . . 129.9(5)
N3 C4 C6 N7 . . -45.2(5)
N7 C8 C9 N10 . . -48.3(5)
N3 C2 N1 C5 . . 0.1(5)
C13 C2 N1 C5 . . -178.4(4)
C4 C5 N1 C2 . . 0.3(5)
C14 C5 N1 C2 2_766 . -171.2(4)
N1 C2 N3 C4 . . -0.4(5)
C13 C2 N3 C4 . . 178.0(4)
N1 C2 N3 Cu1 . . 159.5(4)
C13 C2 N3 Cu1 . . -22.1(8)
C5 C4 N3 C2 . . 0.7(5)
C6 C4 N3 C2 . . 177.0(4)
C5 C4 N3 Cu1 . . -165.9(3)
C6 C4 N3 Cu1 . . 10.4(4)
O2 Cu1 N3 C2 . . 48.2(5)
N10 Cu1 N3 C2 . . 157.0(5)
N7 Cu1 N3 C2 . . -142.2(5)
O1 Cu1 N3 C2 . . -47.7(5)
O2 Cu1 N3 C4 . . -152.4(3)
N10 Cu1 N3 C4 . . -43.5(5)
N7 Cu1 N3 C4 . . 17.2(3)
O1 Cu1 N3 C4 . . 111.8(3)
C9 C8 N7 C6 . . -84.2(4)
C9 C8 N7 C14 . . 151.0(4)
C9 C8 N7 Cu1 . . 24.8(4)
C4 C6 N7 C8 . . 167.4(3)
C4 C6 N7 C14 . . -66.4(4)
C4 C6 N7 Cu1 . . 52.9(3)
C5 C14 N7 C8 2_766 . 87.4(4)
C5 C14 N7 C6 2_766 . -38.2(5)
C5 C14 N7 Cu1 2_766 . -149.0(3)
O2 Cu1 N7 C8 . . -88.7(7)
N3 Cu1 N7 C8 . . -156.1(3)
N10 Cu1 N7 C8 . . 0.1(3)
O1 Cu1 N7 C8 . . 108.2(3)
O2 Cu1 N7 C6 . . 28.3(8)
N3 Cu1 N7 C6 . . -39.1(2)
N10 Cu1 N7 C6 . . 117.1(3)
O1 Cu1 N7 C6 . . -134.8(2)
O2 Cu1 N7 C14 . . 145.4(6)
N3 Cu1 N7 C14 . . 78.0(3)
N10 Cu1 N7 C14 . . -125.8(3)
O1 Cu1 N7 C14 . . -17.7(3)
C8 C9 N10 C12 . . -72.4(5)
C8 C9 N10 C11 . . 167.8(4)
C8 C9 N10 Cu1 . . 46.3(5)
O2 Cu1 N10 C12 . . -96.3(4)
N3 Cu1 N10 C12 . . 155.2(4)
N7 Cu1 N10 C12 . . 95.0(4)
O1 Cu1 N10 C12 . . 1.2(4)
O2 Cu1 N10 C11 . . 26.9(4)
N3 Cu1 N10 C11 . . -81.6(5)
N7 Cu1 N10 C11 . . -141.8(4)
O1 Cu1 N10 C11 . . 124.3(4)
O2 Cu1 N10 C9 . . 144.3(3)
N3 Cu1 N10 C9 . . 35.8(5)
N7 Cu1 N10 C9 . . -24.4(3)
O1 Cu1 N10 C9 . . -118.3(3)
N3 Cu1 O2 S1 . . -112.5(3)
N10 Cu1 O2 S1 . . 93.5(3)
N7 Cu1 O2 S1 . . -178.8(6)
O1 Cu1 O2 S1 . . -15.7(3)
Cu1 O2 S1 O5 . . 156.7(3)
Cu1 O2 S1 O4 . . -84.0(3)
Cu1 O2 S1 O3 . . 37.0(3)
