data_17_8a_1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          '2(C10 H8 S8), Cu Cl1.21 Br0.79' 
_chemical_formula_sum             'C20 H16 Br0.79 Cl1.21 Cu S16' 
_chemical_formula_weight          938.85 
 
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' 
 'Br'  'Br'  -0.2901   2.4595 
 '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' 
 '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' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M   'P 2/c' 
_symmetry_space_group_name_Hall  '-P 2yc' 
_symmetry_Int_Tables_number       13 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 
_cell_length_a                    7.8124(14) 
_cell_length_b                    6.6564(11) 
_cell_length_c                    30.444(6) 
_cell_angle_alpha                 90 
_cell_angle_beta                  96.062(2) 
_cell_angle_gamma                 90 
_cell_volume                      1574.3(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     93 
_cell_measurement_reflns_used     4426 
_cell_measurement_theta_min       3.1 
_cell_measurement_theta_max       27.5 
 
_exptl_crystal_description        platelet 
_exptl_crystal_colour             brown 
_exptl_crystal_size_max           0.16 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.981 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              938 
_exptl_absorpt_coefficient_mu     2.878 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.721 
_exptl_absorpt_correction_T_max   0.891 
_exptl_absorpt_process_details    
'Jacobson, R. (1998) Private communication' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       93 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Rigaku Saturn' 
_diffrn_measurement_method        '\w-scan' 
_diffrn_detector_area_resol_mean  7.31 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             12296 
_diffrn_reflns_av_R_equivalents   0.0253 
_diffrn_reflns_av_sigmaI/netI     0.0285 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -6 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -39 
_diffrn_reflns_limit_l_max        39 
_diffrn_reflns_theta_min          3.13 
_diffrn_reflns_theta_max          27.47 
_reflns_number_total              3598 
_reflns_number_gt                 3031 
_reflns_threshold_expression      I>2\s(I) 
 
_computing_data_collection        'CrystalClear' 
_computing_cell_refinement        'CrystalClear' 
_computing_data_reduction         'CrystalClear' 
_computing_structure_solution     'SIR97' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'ORTEP-3 for Windows' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 2008)' 
 
_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^)+(0.0389P)^2^+0.3419P] 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     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3598 
_refine_ls_number_parameters      195 
_refine_ls_number_restraints      8 
_refine_ls_R_factor_all           0.0417 
_refine_ls_R_factor_gt            0.0349 
_refine_ls_wR_factor_ref          0.0803 
_refine_ls_wR_factor_gt           0.0747 
_refine_ls_goodness_of_fit_ref    1.188 
_refine_ls_restrained_S_all       1.189 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 
S1 S 0.44207(8) 1.14230(9) 0.83159(2) 0.01617(14) Uani 1 1 d . . . 
S2 S 0.37891(9) 0.72199(9) 0.80716(2) 0.01802(15) Uani 1 1 d . . . 
S3 S 0.23763(9) 1.28397(9) 0.73840(2) 0.01687(15) Uani 1 1 d . . . 
S4 S 0.19542(8) 0.86179(9) 0.71188(2) 0.01726(15) Uani 1 1 d . . . 
S5 S 0.57146(9) 1.05942(9) 0.92480(2) 0.01807(15) Uani 1 1 d D . . 
S6 S 0.48526(10) 0.55607(10) 0.89538(2) 0.02331(17) Uani 1 1 d D . . 
S7 S 0.00666(9) 1.43892(10) 0.66158(2) 0.02138(16) Uani 1 1 d . . . 
S8 S -0.02630(8) 0.94337(9) 0.62915(2) 0.01709(15) Uani 1 1 d . . . 
C1 C 0.3512(3) 0.9731(4) 0.79262(8) 0.0150(5) Uani 1 1 d . . . 
C2 C 0.2686(3) 1.0328(3) 0.75298(8) 0.0155(5) Uani 1 1 d . . . 
C3 C 0.4854(3) 0.9638(3) 0.87371(8) 0.0140(5) Uani 1 1 d . A . 
C4 C 0.4546(3) 0.7698(4) 0.86244(8) 0.0153(5) Uani 1 1 d . A . 
C5 C 0.0997(3) 1.2340(4) 0.69061(8) 0.0155(5) Uani 1 1 d . . . 
C6 C 0.0835(3) 1.0403(4) 0.67735(8) 0.0147(5) Uani 1 1 d . . . 
C9 C 0.0335(4) 1.3498(4) 0.60672(9) 0.0207(6) Uani 1 1 d . . . 
H9A H -0.0006 1.4577 0.5852 0.025 Uiso 1 1 calc R . . 
H9B H 0.1567 1.3197 0.6050 0.025 Uiso 1 1 calc R . . 
C10 C -0.0711(4) 1.1644(4) 0.59409(9) 0.0203(6) Uani 1 1 d . . . 
H10A H -0.0523 1.1276 0.5635 0.024 Uiso 1 1 calc R . . 
H10B H -0.1944 1.1987 0.5941 0.024 Uiso 1 1 calc R . . 
C7A C 0.6846(4) 0.8352(4) 0.94626(13) 0.0206(8) Uani 0.768(4) 1 d PD A 1 
H7A1 H 0.7748 0.8012 0.9270 0.025 Uiso 0.768(4) 1 calc PR A 1 
H7A2 H 0.7425 0.8647 0.9761 0.025 Uiso 0.768(4) 1 calc PR A 1 
C8A C 0.5677(5) 0.6549(5) 0.94913(10) 0.0207(8) Uani 0.768(4) 1 d PD A 1 
H8A1 H 0.4695 0.6939 0.9654 0.025 Uiso 0.768(4) 1 calc PR A 1 
H8A2 H 0.6322 0.5477 0.9662 0.025 Uiso 0.768(4) 1 calc PR A 1 
C7B C 0.6127(19) 0.8384(11) 0.9585(3) 0.0206(8) Uani 0.232(4) 1 d PD A 2 
H7B1 H 0.7061 0.8682 0.9821 0.025 Uiso 0.232(4) 1 calc PR A 2 
H7B2 H 0.5081 0.8053 0.9727 0.025 Uiso 0.232(4) 1 calc PR A 2 
C8B C 0.6634(10) 0.6573(15) 0.9326(3) 0.0207(8) Uani 0.232(4) 1 d PD A 2 
H8B1 H 0.7071 0.5510 0.9536 0.025 Uiso 0.232(4) 1 calc PR A 2 
H8B2 H 0.7582 0.6957 0.9152 0.025 Uiso 0.232(4) 1 calc PR A 2 
Cu1A Cu 0.0000 0.5000 1.0000 0.02143(13) Uani 0.397(3) 2 d SPD . 1 
Br1A Br 0.1519(18) 0.7603(19) 0.9820(5) 0.0240(8) Uani 0.397(3) 1 d PD . 1 
Cu1B Cu 0.0000 0.5000 1.0000 0.02143(13) Uani 0.603(3) 2 d SPD . 3 
Cl1B Cl 0.145(3) 0.741(3) 0.9836(7) 0.0240(8) Uani 0.603(3) 1 d PD . 3 
 
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 
S1 0.0217(3) 0.0120(3) 0.0138(3) 0.0002(2) -0.0028(2) -0.0011(2) 
S2 0.0257(4) 0.0120(3) 0.0153(3) -0.0003(2) -0.0030(3) -0.0015(2) 
S3 0.0231(4) 0.0129(3) 0.0137(3) -0.0007(2) -0.0024(2) -0.0002(2) 
S4 0.0232(4) 0.0120(3) 0.0151(3) -0.0004(2) -0.0048(3) 0.0002(2) 
S5 0.0236(4) 0.0143(3) 0.0149(3) -0.0009(2) -0.0047(3) 0.0006(2) 
S6 0.0370(4) 0.0126(3) 0.0184(3) 0.0020(2) -0.0061(3) -0.0005(3) 
S7 0.0306(4) 0.0148(3) 0.0173(3) -0.0005(2) -0.0046(3) 0.0048(3) 
S8 0.0192(3) 0.0153(3) 0.0155(3) -0.0004(2) -0.0044(2) -0.0012(2) 
C1 0.0169(13) 0.0122(12) 0.0158(12) 0.0005(9) 0.0007(10) -0.0003(10) 
C2 0.0200(13) 0.0106(12) 0.0156(12) 0.0002(9) 0.0006(10) -0.0010(10) 
C3 0.0144(12) 0.0121(12) 0.0144(12) 0.0003(9) -0.0029(10) -0.0001(9) 
C4 0.0174(13) 0.0167(12) 0.0110(11) 0.0006(9) -0.0012(10) -0.0007(10) 
C5 0.0153(13) 0.0165(12) 0.0142(12) 0.0003(9) -0.0008(10) 0.0021(10) 
C6 0.0135(12) 0.0157(12) 0.0148(12) -0.0002(9) 0.0014(10) 0.0005(9) 
C9 0.0257(15) 0.0191(13) 0.0174(13) 0.0031(10) 0.0027(11) 0.0002(11) 
C10 0.0259(15) 0.0184(13) 0.0152(13) 0.0026(10) -0.0049(11) 0.0019(11) 
C7A 0.020(2) 0.0177(16) 0.022(2) 0.0052(14) -0.0058(15) -0.0011(15) 
C8A 0.027(2) 0.0189(16) 0.0150(17) 0.0021(13) -0.0048(13) -0.0006(15) 
C7B 0.020(2) 0.0177(16) 0.022(2) 0.0052(14) -0.0058(15) -0.0011(15) 
C8B 0.027(2) 0.0189(16) 0.0150(17) 0.0021(13) -0.0048(13) -0.0006(15) 
Cu1A 0.0225(3) 0.0245(3) 0.0167(2) -0.00162(19) -0.00084(19) 0.00414(19) 
Br1A 0.0298(10) 0.020(2) 0.0211(9) 0.0022(12) -0.0031(7) -0.0031(12) 
Cu1B 0.0225(3) 0.0245(3) 0.0167(2) -0.00162(19) -0.00084(19) 0.00414(19) 
Cl1B 0.0298(10) 0.020(2) 0.0211(9) 0.0022(12) -0.0031(7) -0.0031(12) 
 
_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 
S1 C1 1.732(3) . ? 
S1 C3 1.755(2) . ? 
S2 C1 1.737(2) . ? 
S2 C4 1.753(3) . ? 
S3 C2 1.740(2) . ? 
S3 C5 1.748(3) . ? 
S4 C2 1.743(3) . ? 
S4 C6 1.757(3) . ? 
S5 C3 1.748(3) . ? 
S5 C7B 1.803(5) . ? 
S5 C7A 1.820(3) . ? 
S6 C4 1.742(3) . ? 
S6 C8A 1.818(3) . ? 
S6 C8B 1.829(5) . ? 
S7 C5 1.742(3) . ? 
S7 C9 1.805(3) . ? 
S8 C6 1.743(3) . ? 
S8 C10 1.829(3) . ? 
C1 C2 1.366(4) . ? 
C3 C4 1.351(3) . ? 
C5 C6 1.353(3) . ? 
C9 C10 1.507(4) . ? 
C9 H9A 0.9900 . ? 
C9 H9B 0.9900 . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C7A C8A 1.516(4) . ? 
C7A H7A1 0.9900 . ? 
C7A H7A2 0.9900 . ? 
C8A H8A1 0.9900 . ? 
C8A H8A2 0.9900 . ? 
C7B C8B 1.514(5) . ? 
C7B H7B1 0.9900 . ? 
C7B H7B2 0.9900 . ? 
C8B H8B1 0.9900 . ? 
C8B H8B2 0.9900 . ? 
Cu1A Br1A 2.202(12) 3_567 ? 
Cu1A Br1A 2.202(12) . ? 
 
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 
C1 S1 C3 95.38(12) . . ? 
C1 S2 C4 95.18(12) . . ? 
C2 S3 C5 94.97(12) . . ? 
C2 S4 C6 95.31(12) . . ? 
C3 S5 C7B 103.7(4) . . ? 
C3 S5 C7A 98.48(15) . . ? 
C7B S5 C7A 22.5(4) . . ? 
C4 S6 C8A 103.68(14) . . ? 
C4 S6 C8B 96.1(4) . . ? 
C8A S6 C8B 30.0(4) . . ? 
C5 S7 C9 97.41(12) . . ? 
C6 S8 C10 103.90(12) . . ? 
C2 C1 S1 122.48(19) . . ? 
C2 C1 S2 122.66(19) . . ? 
S1 C1 S2 114.84(14) . . ? 
C1 C2 S3 123.02(19) . . ? 
C1 C2 S4 122.19(19) . . ? 
S3 C2 S4 114.72(14) . . ? 
C4 C3 S5 127.97(19) . . ? 
C4 C3 S1 116.50(19) . . ? 
S5 C3 S1 115.47(13) . . ? 
C3 C4 S6 128.6(2) . . ? 
C3 C4 S2 116.75(19) . . ? 
S6 C4 S2 114.59(14) . . ? 
C6 C5 S7 125.0(2) . . ? 
C6 C5 S3 117.36(19) . . ? 
S7 C5 S3 117.45(14) . . ? 
C5 C6 S8 128.8(2) . . ? 
C5 C6 S4 116.17(19) . . ? 
S8 C6 S4 115.00(14) . . ? 
C10 C9 S7 113.10(19) . . ? 
C10 C9 H9A 109.0 . . ? 
S7 C9 H9A 109.0 . . ? 
C10 C9 H9B 109.0 . . ? 
S7 C9 H9B 109.0 . . ? 
H9A C9 H9B 107.8 . . ? 
C9 C10 S8 116.38(19) . . ? 
C9 C10 H10A 108.2 . . ? 
S8 C10 H10A 108.2 . . ? 
C9 C10 H10B 108.2 . . ? 
S8 C10 H10B 108.2 . . ? 
H10A C10 H10B 107.3 . . ? 
C8A C7A S5 113.4(2) . . ? 
S5 C7A H7A1 108.9 . . ? 
S5 C7A H7A2 108.9 . . ? 
C7A C8A S6 113.1(2) . . ? 
S6 C8A H8A1 108.9 . . ? 
S6 C8A H8A2 108.9 . . ? 
C8B C7B S5 113.3(7) . . ? 
C8B C7B H7B1 108.9 . . ? 
S5 C7B H7B1 108.9 . . ? 
C8B C7B H7B2 108.9 . . ? 
S5 C7B H7B2 108.9 . . ? 
H7B1 C7B H7B2 107.7 . . ? 
C7B C8B S6 113.1(7) . . ? 
C7B C8B H8B1 109.0 . . ? 
S6 C8B H8B1 109.0 . . ? 
C7B C8B H8B2 109.0 . . ? 
S6 C8B H8B2 109.0 . . ? 
H8B1 C8B H8B2 107.8 . . ? 
Br1A Cu1A Br1A 179.998(3) 3_567 . ? 
 
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 
C3 S1 C1 C2 170.7(2) . . . . ? 
C3 S1 C1 S2 -11.15(17) . . . . ? 
C4 S2 C1 C2 -170.3(2) . . . . ? 
C4 S2 C1 S1 11.53(17) . . . . ? 
S1 C1 C2 S3 -2.9(3) . . . . ? 
S2 C1 C2 S3 179.10(15) . . . . ? 
S1 C1 C2 S4 173.81(15) . . . . ? 
S2 C1 C2 S4 -4.2(3) . . . . ? 
C5 S3 C2 C1 -170.8(2) . . . . ? 
C5 S3 C2 S4 12.23(17) . . . . ? 
C6 S4 C2 C1 172.1(2) . . . . ? 
C6 S4 C2 S3 -10.92(17) . . . . ? 
C7B S5 C3 C4 0.9(5) . . . . ? 
C7A S5 C3 C4 23.2(3) . . . . ? 
C7B S5 C3 S1 -176.3(5) . . . . ? 
C7A S5 C3 S1 -154.04(17) . . . . ? 
C1 S1 C3 C4 6.1(2) . . . . ? 
C1 S1 C3 S5 -176.31(15) . . . . ? 
S5 C3 C4 S6 1.9(4) . . . . ? 
S1 C3 C4 S6 179.15(16) . . . . ? 
S5 C3 C4 S2 -176.26(15) . . . . ? 
S1 C3 C4 S2 1.0(3) . . . . ? 
C8A S6 C4 C3 0.4(3) . . . . ? 
C8B S6 C4 C3 -29.1(4) . . . . ? 
C8A S6 C4 S2 178.60(17) . . . . ? 
C8B S6 C4 S2 149.1(4) . . . . ? 
C1 S2 C4 C3 -7.5(2) . . . . ? 
C1 S2 C4 S6 174.07(15) . . . . ? 
C9 S7 C5 C6 -37.2(3) . . . . ? 
C9 S7 C5 S3 137.75(16) . . . . ? 
C2 S3 C5 C6 -9.3(2) . . . . ? 
C2 S3 C5 S7 175.32(16) . . . . ? 
S7 C5 C6 S8 1.4(4) . . . . ? 
S3 C5 C6 S8 -173.57(15) . . . . ? 
S7 C5 C6 S4 178.22(15) . . . . ? 
S3 C5 C6 S4 3.3(3) . . . . ? 
C10 S8 C6 C5 13.3(3) . . . . ? 
C10 S8 C6 S4 -163.55(14) . . . . ? 
C2 S4 C6 C5 4.6(2) . . . . ? 
C2 S4 C6 S8 -178.09(15) . . . . ? 
C5 S7 C9 C10 65.6(2) . . . . ? 
S7 C9 C10 S8 -59.7(3) . . . . ? 
C6 S8 C10 C9 17.4(2) . . . . ? 
C3 S5 C7A C8A -58.6(3) . . . . ? 
C7B S5 C7A C8A 46.9(10) . . . . ? 
S5 C7A C8A S6 69.6(3) . . . . ? 
C4 S6 C8A C7A -35.7(3) . . . . ? 
C8B S6 C8A C7A 42.5(7) . . . . ? 
C3 S5 C7B C8B 33.0(10) . . . . ? 
C7A S5 C7B C8B -45.8(6) . . . . ? 
S5 C7B C8B S6 -70.3(11) . . . . ? 
C4 S6 C8B C7B 62.7(8) . . . . ? 
C8A S6 C8B C7B -44.3(5) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              27.47 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    1.078 
_refine_diff_density_min   -0.452 
_refine_diff_density_rms    0.108