Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003

data_global
_publ_contact_author_email       DBR@CHEM.WAYNE.EDU
_publ_contact_author_name        'Prof David B Rorabacher'
_journal_name_full               'J.Chem.Soc.,Dalton Trans.'
_journal_coden_Cambridge         0186
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
D.B.Rorabacher
J.D.Bushendorf
S.Galijasevic
M.J.Heeg
;
G.S.Jaeger
;
M.J.Koenigbauer
K.Krylova
L.A.Ochrymowycz
M.Taschner

data_mira
_database_code_CSD               192149

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H23 Cl2 Cu N O9 S3'
_chemical_formula_weight         531.91

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   13.7324(8)
_cell_length_b                   10.0394(5)
_cell_length_c                   14.6404(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1220(10)
_cell_angle_gamma                90.00
_cell_volume                     2010.34(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5668
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rods
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5486
_exptl_absorpt_correction_T_max  0.5486
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'SMART CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12064
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         28.29
_reflns_number_total             3448
_reflns_number_gt                3299
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-93

_refine_special_details          
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.7157P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(14)
_refine_ls_number_reflns         3448
_refine_ls_number_parameters     268
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          6.997
_refine_ls_shift/su_mean         0.031

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79203(3) 0.38618(4) 0.75253(3) 0.04308(15) Uani 1 1 d . . .
O1 O 0.6153(2) 0.4006(5) 0.7551(3) 0.0706(10) Uani 1 1 d . . .
N1 N 0.8148(3) 0.2361(4) 0.8422(3) 0.0484(8) Uani 1 1 d . . .
S1 S 0.79583(9) 0.52717(12) 0.87760(8) 0.0542(3) Uani 1 1 d . . .
S2 S 0.81351(10) 0.55480(14) 0.65131(9) 0.0641(3) Uani 1 1 d . . .
S3 S 0.75670(9) 0.22375(14) 0.64191(8) 0.0612(3) Uani 1 1 d . . .
C1 C 0.7880(4) 0.2732(6) 0.9345(3) 0.0654(13) Uani 1 1 d . . .
H1A H 0.8097 0.2045 0.9784 0.078 Uiso 1 1 calc R . .
H1B H 0.7176 0.2812 0.9338 0.078 Uiso 1 1 calc R . .
C2 C 0.8355(5) 0.4036(8) 0.9625(3) 0.0740(15) Uani 1 1 d . . .
H2A H 0.9061 0.3946 0.9664 0.089 Uiso 1 1 calc R . .
H2B H 0.8168 0.4302 1.0222 0.089 Uiso 1 1 calc R . .
C3 C 0.9002(5) 0.6371(7) 0.8748(5) 0.0849(18) Uani 1 1 d . . .
H3A H 0.9057 0.6920 0.9296 0.102 Uiso 1 1 calc R . .
H3B H 0.9593 0.5843 0.8747 0.102 Uiso 1 1 calc R . .
C4 C 0.8909(5) 0.7247(7) 0.7920(6) 0.092(2) Uani 1 1 d . . .
H4A H 0.9337 0.8008 0.8034 0.110 Uiso 1 1 calc R . .
H4B H 0.8244 0.7579 0.7835 0.110 Uiso 1 1 calc R . .
C5 C 0.9146(6) 0.6596(8) 0.7059(6) 0.092(2) Uani 1 1 d . . .
H5A H 0.9721 0.6042 0.7189 0.111 Uiso 1 1 calc R . .
H5B H 0.9307 0.7277 0.6628 0.111 Uiso 1 1 calc R . .
C6 C 0.8811(5) 0.4886(9) 0.5595(4) 0.089(2) Uani 1 1 d . . .
H6A H 0.8911 0.5598 0.5166 0.106 Uiso 1 1 calc R . .
H6B H 0.9449 0.4594 0.5857 0.106 Uiso 1 1 calc R . .
C7 C 0.8335(5) 0.3788(12) 0.5099(3) 0.103(3) Uani 1 1 d . . .
H7A H 0.8598 0.3724 0.4508 0.123 Uiso 1 1 calc R . .
H7B H 0.7645 0.3997 0.4987 0.123 Uiso 1 1 calc R . .
C8 C 0.8430(5) 0.2388(8) 0.5570(4) 0.0812(17) Uani 1 1 d . . .
H8A H 0.9089 0.2274 0.5858 0.097 Uiso 1 1 calc R . .
H8B H 0.8309 0.1696 0.5112 0.097 Uiso 1 1 calc R . .
C9 C 0.8030(4) 0.0845(5) 0.7134(4) 0.0721(15) Uani 1 1 d . . .
H9A H 0.7760 0.0012 0.6891 0.086 Uiso 1 1 calc R . .
H9B H 0.8737 0.0800 0.7152 0.086 Uiso 1 1 calc R . .
C10 C 0.7716(4) 0.1097(5) 0.8090(4) 0.0646(12) Uani 1 1 d . . .
H10A H 0.7008 0.1144 0.8069 0.078 Uiso 1 1 calc R . .
H10B H 0.7939 0.0378 0.8499 0.078 Uiso 1 1 calc R . .
Cl1 Cl 0.5000 0.40784(17) 0.5000 0.0569(4) Uani 1 2 d S . .
O2 O 0.5000 0.2718(11) 0.5000 0.120(5) Uani 0.60 2 d SP A 1
O3 O 0.4348(17) 0.478(3) 0.4426(11) 0.213(14) Uani 0.60 1 d P A 2
O4 O 0.4078(10) 0.4142(16) 0.5397(15) 0.134(5) Uani 0.50 1 d P A 3
O5 O 0.5061(19) 0.4637(17) 0.5855(9) 0.173(9) Uani 0.60 1 d P A 4
Cl2 Cl 1.0000 0.99375(19) 1.0000 0.0665(4) Uani 1 2 d S . .
O6 O 1.0000 1.1340(17) 1.0000 0.166(7) Uani 0.80 2 d SP B 1
O7 O 0.9167(6) 0.9291(8) 1.0107(7) 0.145(4) Uani 0.80 1 d P B 2
O8 O 0.9868(10) 1.040(3) 0.9063(13) 0.289(12) Uani 0.80 1 d P B 3
Cl3 Cl 0.57921(7) -0.18740(14) 0.76731(8) 0.0570(3) Uani 1 1 d . . .
O9 O 0.6014(5) -0.0875(10) 0.6988(4) 0.141(3) Uani 1 1 d . C 1
O10 O 0.6601(5) -0.2003(11) 0.8253(5) 0.153(3) Uani 1 1 d . C 2
O11 O 0.5046(6) -0.1349(12) 0.8071(9) 0.241(7) Uani 1 1 d . C 3
O12 O 0.5488(13) -0.3078(13) 0.7337(11) 0.273(8) Uani 1 1 d . C 4
H01 H 0.581(5) 0.421(8) 0.825(5) 0.10(2) Uiso 1 1 d . . .
H02 H 0.599(5) 0.419(7) 0.691(5) 0.074(18) Uiso 1 1 d . . .
H1N1 H 0.859(4) 0.225(8) 0.846(4) 0.07(2) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0557(3) 0.0372(2) 0.0367(2) 0.00204(18) 0.00651(16) -0.0010(2)
O1 0.0533(15) 0.086(3) 0.072(2) -0.004(2) 0.0017(14) 0.000(2)
N1 0.0495(19) 0.0455(19) 0.0512(19) 0.0067(15) 0.0102(15) 0.0037(16)
S1 0.0606(6) 0.0489(6) 0.0543(6) -0.0099(5) 0.0119(5) 0.0044(5)
S2 0.0723(7) 0.0604(7) 0.0617(6) 0.0237(6) 0.0175(5) 0.0086(6)
S3 0.0610(6) 0.0632(7) 0.0575(6) -0.0158(5) -0.0053(5) 0.0017(5)
C1 0.083(3) 0.069(3) 0.047(2) 0.020(2) 0.023(2) 0.017(3)
C2 0.090(3) 0.093(4) 0.0382(18) -0.007(3) 0.0023(19) 0.015(3)
C3 0.083(4) 0.077(4) 0.096(4) -0.031(4) 0.014(3) -0.025(3)
C4 0.086(4) 0.055(3) 0.138(6) -0.011(4) 0.032(4) -0.022(3)
C5 0.095(4) 0.071(4) 0.116(5) 0.018(4) 0.037(4) -0.026(3)
C6 0.091(4) 0.120(6) 0.059(3) 0.032(4) 0.029(3) 0.012(4)
C7 0.099(4) 0.170(8) 0.041(2) 0.014(4) 0.014(2) 0.025(6)
C8 0.095(4) 0.092(5) 0.058(3) -0.019(3) 0.015(3) 0.021(4)
C9 0.083(3) 0.041(2) 0.089(4) -0.006(3) -0.012(3) 0.000(2)
C10 0.068(3) 0.044(2) 0.081(3) 0.010(2) 0.006(2) -0.010(2)
Cl1 0.0625(7) 0.0541(9) 0.0532(7) 0.000 0.0002(6) 0.000
O2 0.215(16) 0.041(5) 0.113(9) 0.000 0.071(10) 0.000
O3 0.223(18) 0.30(3) 0.106(11) -0.035(13) -0.039(11) 0.18(2)
O4 0.099(8) 0.113(11) 0.196(16) 0.005(11) 0.050(9) 0.017(7)
O5 0.31(3) 0.128(11) 0.070(6) -0.029(7) -0.037(11) 0.081(14)
Cl2 0.0544(8) 0.0593(10) 0.0852(11) 0.000 0.0031(7) 0.000
O6 0.127(10) 0.106(10) 0.26(2) 0.000 -0.007(14) 0.000
O7 0.120(5) 0.108(6) 0.225(10) -0.067(6) 0.107(6) -0.057(4)
O8 0.143(9) 0.45(3) 0.265(17) 0.24(2) -0.017(12) 0.000(16)
Cl3 0.0453(5) 0.0685(7) 0.0570(5) -0.0052(5) 0.0033(4) 0.0053(4)
O9 0.121(4) 0.213(9) 0.091(3) 0.039(5) 0.021(3) -0.037(5)
O10 0.112(4) 0.205(9) 0.136(5) 0.014(6) -0.033(4) 0.003(5)
O11 0.158(6) 0.215(11) 0.377(15) 0.158(12) 0.180(9) 0.108(8)
O12 0.365(19) 0.148(9) 0.286(15) -0.085(11) -0.078(13) -0.069(10)

_geom_special_details            
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.004(4) . ?
Cu1 S2 2.2863(12) . ?
Cu1 S1 2.3112(12) . ?
Cu1 S3 2.3189(12) . ?
Cu1 O1 2.434(3) . ?
N1 C10 1.465(7) . ?
N1 C1 1.480(6) . ?
S1 C2 1.806(6) . ?
S1 C3 1.812(6) . ?
S2 C6 1.825(7) . ?
S2 C5 1.864(8) . ?
S3 C8 1.799(6) . ?
S3 C9 1.826(6) . ?
C1 C2 1.503(9) . ?
C3 C4 1.494(11) . ?
C4 C5 1.482(10) . ?
C6 C7 1.444(14) . ?
C7 C8 1.566(12) . ?
C9 C10 1.523(9) . ?
Cl1 O2 1.366(11) . ?
Cl1 O5 1.368(12) . ?
Cl1 O5 1.368(12) 2_656 ?
Cl1 O3 1.365(14) 2_656 ?
Cl1 O3 1.365(14) . ?
Cl1 O4 1.441(12) . ?
Cl1 O4 1.441(12) 2_656 ?
Cl2 O7 1.337(6) . ?
Cl2 O7 1.337(6) 2_757 ?
Cl2 O6 1.408(17) . ?
Cl2 O8 1.444(13) 2_757 ?
Cl2 O8 1.444(13) . ?
Cl3 O11 1.332(7) . ?
Cl3 O10 1.343(6) . ?
Cl3 O12 1.357(10) . ?
Cl3 O9 1.469(7) . ?

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
_geom_angle_publ_flag
N1 Cu1 S2 163.62(13) . . ?
N1 Cu1 S1 87.16(12) . . ?
S2 Cu1 S1 93.72(5) . . ?
N1 Cu1 S3 86.53(13) . . ?
S2 Cu1 S3 95.68(5) . . ?
S1 Cu1 S3 166.53(5) . . ?
N1 Cu1 O1 97.61(17) . . ?
S2 Cu1 O1 98.75(12) . . ?
S1 Cu1 O1 84.46(11) . . ?
S3 Cu1 O1 84.60(11) . . ?
C10 N1 C1 113.2(4) . . ?
C10 N1 Cu1 113.5(3) . . ?
C1 N1 Cu1 111.9(3) . . ?
C2 S1 C3 104.1(3) . . ?
C2 S1 Cu1 96.23(19) . . ?
C3 S1 Cu1 108.5(2) . . ?
C6 S2 C5 96.5(4) . . ?
C6 S2 Cu1 108.1(3) . . ?
C5 S2 Cu1 105.9(2) . . ?
C8 S3 C9 104.1(3) . . ?
C8 S3 Cu1 108.3(2) . . ?
C9 S3 Cu1 95.60(18) . . ?
N1 C1 C2 109.3(4) . . ?
C1 C2 S1 108.3(3) . . ?
C4 C3 S1 111.5(5) . . ?
C3 C4 C5 114.9(6) . . ?
C4 C5 S2 113.7(5) . . ?
C7 C6 S2 114.3(5) . . ?
C6 C7 C8 116.6(5) . . ?
C7 C8 S3 110.2(4) . . ?
C10 C9 S3 106.7(4) . . ?
N1 C10 C9 107.9(4) . . ?
O2 Cl1 O5 114.2(8) . . ?
O2 Cl1 O5 114.2(8) . 2_656 ?
O5 Cl1 O5 131.6(15) . 2_656 ?
O2 Cl1 O3 120.9(12) . 2_656 ?
O5 Cl1 O3 40.8(12) . 2_656 ?
O5 Cl1 O3 109.6(8) 2_656 2_656 ?
O2 Cl1 O3 120.9(12) . . ?
O5 Cl1 O3 109.6(8) . . ?
O5 Cl1 O3 40.8(12) 2_656 . ?
O3 Cl1 O3 118(2) 2_656 . ?
O2 Cl1 O4 92.5(7) . . ?
O5 Cl1 O4 66.2(12) . . ?
O5 Cl1 O4 111.5(12) 2_656 . ?
O3 Cl1 O4 106.3(11) 2_656 . ?
O3 Cl1 O4 71.0(11) . . ?
O2 Cl1 O4 92.5(7) . 2_656 ?
O5 Cl1 O4 111.5(12) . 2_656 ?
O5 Cl1 O4 66.2(12) 2_656 2_656 ?
O3 Cl1 O4 71.0(11) 2_656 2_656 ?
O3 Cl1 O4 106.3(11) . 2_656 ?
O4 Cl1 O4 174.9(13) . 2_656 ?
O7 Cl2 O7 121.9(8) . 2_757 ?
O7 Cl2 O6 119.1(4) . . ?
O7 Cl2 O6 119.1(4) 2_757 . ?
O7 Cl2 O8 94.6(9) . 2_757 ?
O7 Cl2 O8 103.4(9) 2_757 2_757 ?
O6 Cl2 O8 71.2(12) . 2_757 ?
O7 Cl2 O8 103.4(9) . . ?
O7 Cl2 O8 94.6(9) 2_757 . ?
O6 Cl2 O8 71.2(12) . . ?
O8 Cl2 O8 142(2) 2_757 . ?
O11 Cl3 O10 112.8(7) . . ?
O11 Cl3 O12 106.7(10) . . ?
O10 Cl3 O12 110.7(8) . . ?
O11 Cl3 O9 104.1(5) . . ?
O10 Cl3 O9 106.7(5) . . ?
O12 Cl3 O9 115.9(8) . . ?

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
_geom_torsion_publ_flag
S2 Cu1 N1 C10 -116.6(5) . . . . ?
S1 Cu1 N1 C10 149.9(3) . . . . ?
S3 Cu1 N1 C10 -18.2(3) . . . . ?
O1 Cu1 N1 C10 65.9(4) . . . . ?
S2 Cu1 N1 C1 113.9(5) . . . . ?
S1 Cu1 N1 C1 20.3(3) . . . . ?
S3 Cu1 N1 C1 -147.8(4) . . . . ?
O1 Cu1 N1 C1 -63.7(4) . . . . ?
N1 Cu1 S1 C2 8.6(2) . . . . ?
S2 Cu1 S1 C2 -155.1(2) . . . . ?
S3 Cu1 S1 C2 70.7(3) . . . . ?
O1 Cu1 S1 C2 106.5(2) . . . . ?
N1 Cu1 S1 C3 115.7(3) . . . . ?
S2 Cu1 S1 C3 -47.9(3) . . . . ?
S3 Cu1 S1 C3 177.8(3) . . . . ?
O1 Cu1 S1 C3 -146.4(3) . . . . ?
N1 Cu1 S2 C6 56.0(5) . . . . ?
S1 Cu1 S2 C6 148.6(3) . . . . ?
S3 Cu1 S2 C6 -41.1(3) . . . . ?
O1 Cu1 S2 C6 -126.5(3) . . . . ?
N1 Cu1 S2 C5 -46.6(5) . . . . ?
S1 Cu1 S2 C5 46.0(3) . . . . ?
S3 Cu1 S2 C5 -143.6(3) . . . . ?
O1 Cu1 S2 C5 131.0(3) . . . . ?
N1 Cu1 S3 C8 -119.1(3) . . . . ?
S2 Cu1 S3 C8 44.6(2) . . . . ?
S1 Cu1 S3 C8 178.7(3) . . . . ?
O1 Cu1 S3 C8 142.9(3) . . . . ?
N1 Cu1 S3 C9 -12.3(2) . . . . ?
S2 Cu1 S3 C9 151.5(2) . . . . ?
S1 Cu1 S3 C9 -74.4(3) . . . . ?
O1 Cu1 S3 C9 -110.3(2) . . . . ?
C10 N1 C1 C2 -179.9(4) . . . . ?
Cu1 N1 C1 C2 -50.2(5) . . . . ?
N1 C1 C2 S1 57.9(5) . . . . ?
C3 S1 C2 C1 -147.0(4) . . . . ?
Cu1 S1 C2 C1 -36.2(4) . . . . ?
C2 S1 C3 C4 165.2(5) . . . . ?
Cu1 S1 C3 C4 63.6(5) . . . . ?
S1 C3 C4 C5 -78.4(6) . . . . ?
C3 C4 C5 S2 79.8(7) . . . . ?
C6 S2 C5 C4 -175.0(6) . . . . ?
Cu1 S2 C5 C4 -64.0(6) . . . . ?
C5 S2 C6 C7 168.1(6) . . . . ?
Cu1 S2 C6 C7 59.0(6) . . . . ?
S2 C6 C7 C8 -79.1(7) . . . . ?
C6 C7 C8 S3 80.3(7) . . . . ?
C9 S3 C8 C7 -162.2(5) . . . . ?
Cu1 S3 C8 C7 -61.3(5) . . . . ?
C8 S3 C9 C10 150.7(4) . . . . ?
Cu1 S3 C9 C10 40.2(4) . . . . ?
C1 N1 C10 C9 179.0(4) . . . . ?
Cu1 N1 C10 C9 50.1(5) . . . . ?
S3 C9 C10 N1 -60.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.090