 
data_solve
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C11 H30 Cl2 Pt2 S2'
_chemical_formula_weight          687.55
 
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'
 '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'
 'Pt'  'Pt'  -1.7033   8.3905
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/n
_symmetry_space_group_name_hall   '-P 2yn'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    10.543(2)
_cell_length_b                    13.847(3)
_cell_length_c                    13.499(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.690(10)
_cell_angle_gamma                 90.00
_cell_volume                      1922.6(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unk
_exptl_crystal_colour             unk
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.375
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1272
_exptl_absorpt_coefficient_mu     15.014
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method ?
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             3609
_diffrn_reflns_av_R_equivalents   0.0507
_diffrn_reflns_av_sigmaI/netI     0.0691
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        0
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        3
_diffrn_reflns_theta_min          2.47
_diffrn_reflns_theta_max          24.97
_reflns_number_total              3370
_reflns_number_gt                 2423
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.1959P)²+0.0000P] where P=(Fo²+2Fc²)/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          3370
_refine_ls_number_parameters      162
_refine_ls_number_restraints      6
_refine_ls_R_factor_all           0.1188
_refine_ls_R_factor_gt            0.0929
_refine_ls_wR_factor_ref          0.2409
_refine_ls_wR_factor_gt           0.2261
_refine_ls_goodness_of_fit_ref    1.010
_refine_ls_restrained_S_all       1.009
_refine_ls_shift/su_max           0.000
_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
Pt01 Pt 0.21821(7) 0.08959(6) 0.85891(6) 0.0334(3) Uani 1 1 d . . .
Pt02 Pt 0.48503(8) 0.13589(6) 0.73551(6) 0.0323(3) Uani 1 1 d . . .
Cl1 Cl 0.4277(5) 0.0097(4) 0.8492(5) 0.0417(13) Uani 1 1 d . . .
Cl2 Cl 0.2571(5) 0.1971(4) 0.7189(4) 0.0370(12) Uani 1 1 d . . .
S005 S 0.5413(5) 0.2534(4) 0.8767(4) 0.0315(11) Uani 1 1 d . . .
S006 S 0.3364(5) 0.1996(4) 0.9921(4) 0.0362(12) Uani 1 1 d . . .
C6 C 0.506(2) 0.2011(16) 0.9872(15) 0.036(5) Uani 1 1 d U . .
H6A H 0.5541 0.2361 1.0458 0.043 Uiso 1 1 calc R . .
H6B H 0.5381 0.1351 0.9925 0.043 Uiso 1 1 calc R . .
C5 C 0.370(3) 0.3964(19) 1.027(3) 0.074(9) Uani 1 1 d . . .
H01A H 0.3876 0.3722 1.0955 0.111 Uiso 1 1 calc R . .
H01B H 0.3238 0.4565 1.0241 0.111 Uiso 1 1 calc R . .
H01C H 0.4503 0.4064 1.0064 0.111 Uiso 1 1 calc R . .
C1 C 0.192(2) 0.001(2) 0.971(2) 0.058(7) Uani 1 1 d . . .
H01D H 0.1895 -0.0646 0.9484 0.087 Uiso 1 1 calc R . .
H01E H 0.1114 0.0168 0.9896 0.087 Uiso 1 1 calc R . .
H01F H 0.2624 0.0093 1.0292 0.087 Uiso 1 1 calc R . .
C4 C 0.288(2) 0.3238(16) 0.9570(18) 0.042(6) Uani 1 1 d . . .
H01G H 0.2959 0.3356 0.8879 0.050 Uiso 1 1 calc R . .
H01H H 0.1971 0.3324 0.9595 0.050 Uiso 1 1 calc R . .
C9 C 0.525(2) 0.233(2) 0.6381(19) 0.058(8) Uani 1 1 d . . .
H2A H 0.4479 0.2465 0.5875 0.087 Uiso 1 1 calc R . .
H2B H 0.5908 0.2076 0.6059 0.087 Uiso 1 1 calc R . .
H2C H 0.5562 0.2911 0.6739 0.087 Uiso 1 1 calc R . .
C2 C 0.113(3) -0.006(2) 0.753(2) 0.064(8) Uani 1 1 d . . .
H7A H 0.0819 -0.0582 0.7882 0.096 Uiso 1 1 calc R . .
H7B H 0.1685 -0.0312 0.7117 0.096 Uiso 1 1 calc R . .
H7C H 0.0410 0.0271 0.7116 0.096 Uiso 1 1 calc R . .
C7 C 0.718(2) 0.266(2) 0.9236(18) 0.050(6) Uani 1 1 d . . .
H4A H 0.7368 0.2951 0.9907 0.059 Uiso 1 1 calc R . .
H4B H 0.7595 0.2033 0.9281 0.059 Uiso 1 1 calc R . .
C3 C 0.038(2) 0.155(3) 0.858(2) 0.063(8) Uani 1 1 d . . .
H8A H -0.0129 0.1563 0.7893 0.094 Uiso 1 1 calc R . .
H8B H 0.0521 0.2198 0.8828 0.094 Uiso 1 1 calc R . .
H8C H -0.0068 0.1188 0.8998 0.094 Uiso 1 1 calc R . .
C8 C 0.771(3) 0.330(3) 0.850(2) 0.079(11) Uani 1 1 d . . .
H9A H 0.8592 0.3475 0.8799 0.119 Uiso 1 1 calc R . .
H9B H 0.7189 0.3875 0.8365 0.119 Uiso 1 1 calc R . .
H9C H 0.7676 0.2957 0.7880 0.119 Uiso 1 1 calc R . .
C10 C 0.668(3) 0.083(2) 0.751(3) 0.067(8) Uani 1 1 d . . .
H10A H 0.6680 0.0314 0.7033 0.101 Uiso 1 1 calc R . .
H10B H 0.6984 0.0583 0.8190 0.101 Uiso 1 1 calc R . .
H10C H 0.7254 0.1332 0.7390 0.101 Uiso 1 1 calc R . .
C11 C 0.420(4) 0.042(3) 0.613(2) 0.085(11) Uani 1 1 d . . .
H11A H 0.3308 0.0562 0.5824 0.127 Uiso 1 1 calc R . .
H11B H 0.4269 -0.0235 0.6369 0.127 Uiso 1 1 calc R . .
H11C H 0.4723 0.0504 0.5638 0.127 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Pt01 C1 2.01(3) . ?
Pt01 C2 2.08(3) . ?
Pt01 C3 2.10(3) . ?
Pt01 S006 2.474(6) . ?
Pt01 Cl1 2.499(5) . ?
Pt01 Cl2 2.510(5) . ?
Pt02 C9 1.99(3) . ?
Pt02 C10 2.04(3) . ?
Pt02 C11 2.10(3) . ?
Pt02 S005 2.478(5) . ?
Pt02 Cl1 2.486(6) . ?
Pt02 Cl2 2.511(5) . ?
S005 C6 1.77(2) . ?
S005 C7 1.84(2) . ?
S006 C6 1.81(2) . ?
S006 C4 1.83(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 C4 1.52(4) . ?
C5 H01A 0.9600 . ?
C5 H01B 0.9600 . ?
C5 H01C 0.9600 . ?
C1 H01D 0.9600 . ?
C1 H01E 0.9600 . ?
C1 H01F 0.9600 . ?
C4 H01G 0.9700 . ?
C4 H01H 0.9700 . ?
C9 H2A 0.9600 . ?
C9 H2B 0.9600 . ?
C9 H2C 0.9600 . ?
C2 H7A 0.9600 . ?
C2 H7B 0.9600 . ?
C2 H7C 0.9600 . ?
C7 C8 1.52(3) . ?
C7 H4A 0.9700 . ?
C7 H4B 0.9700 . ?
C3 H8A 0.9600 . ?
C3 H8B 0.9600 . ?
C3 H8C 0.9600 . ?
C8 H9A 0.9600 . ?
C8 H9B 0.9600 . ?
C8 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
 
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 Pt01 C2 89.3(12) . . ?
C1 Pt01 C3 89.7(10) . . ?
C2 Pt01 C3 85.7(12) . . ?
C1 Pt01 S006 87.6(8) . . ?
C2 Pt01 S006 176.6(8) . . ?
C3 Pt01 S006 92.9(9) . . ?
C1 Pt01 Cl1 92.3(7) . . ?
C2 Pt01 Cl1 91.5(9) . . ?
C3 Pt01 Cl1 176.5(8) . . ?
S006 Pt01 Cl1 90.06(19) . . ?
C1 Pt01 Cl2 178.3(7) . . ?
C2 Pt01 Cl2 90.7(8) . . ?
C3 Pt01 Cl2 92.0(8) . . ?
S006 Pt01 Cl2 92.43(18) . . ?
Cl1 Pt01 Cl2 86.01(17) . . ?
C9 Pt02 C10 88.8(11) . . ?
C9 Pt02 C11 88.7(13) . . ?
C10 Pt02 C11 89.8(14) . . ?
C9 Pt02 S005 90.9(9) . . ?
C10 Pt02 S005 95.5(9) . . ?
C11 Pt02 S005 174.6(10) . . ?
C9 Pt02 Cl1 176.8(8) . . ?
C10 Pt02 Cl1 92.0(10) . . ?
C11 Pt02 Cl1 88.2(9) . . ?
S005 Pt02 Cl1 92.09(19) . . ?
C9 Pt02 Cl2 93.0(6) . . ?
C10 Pt02 Cl2 178.2(10) . . ?
C11 Pt02 Cl2 89.9(11) . . ?
S005 Pt02 Cl2 84.81(17) . . ?
Cl1 Pt02 Cl2 86.25(17) . . ?
Pt02 Cl1 Pt01 93.38(17) . . ?
Pt01 Cl2 Pt02 92.53(16) . . ?
C6 S005 C7 97.7(10) . . ?
C6 S005 Pt02 108.7(7) . . ?
C7 S005 Pt02 112.4(9) . . ?
C6 S006 C4 101.8(11) . . ?
C6 S006 Pt01 109.0(7) . . ?
C4 S006 Pt01 108.9(7) . . ?
S005 C6 S006 115.3(11) . . ?
S005 C6 H6A 108.4 . . ?
S006 C6 H6A 108.4 . . ?
S005 C6 H6B 108.4 . . ?
S006 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C4 C5 H01A 109.5 . . ?
C4 C5 H01B 109.5 . . ?
H01A C5 H01B 109.5 . . ?
C4 C5 H01C 109.5 . . ?
H01A C5 H01C 109.5 . . ?
H01B C5 H01C 109.5 . . ?
Pt01 C1 H01D 109.5 . . ?
Pt01 C1 H01E 109.5 . . ?
H01D C1 H01E 109.5 . . ?
Pt01 C1 H01F 109.5 . . ?
H01D C1 H01F 109.5 . . ?
H01E C1 H01F 109.5 . . ?
C5 C4 S006 111.9(18) . . ?
C5 C4 H01G 109.2 . . ?
S006 C4 H01G 109.2 . . ?
C5 C4 H01H 109.2 . . ?
S006 C4 H01H 109.2 . . ?
H01G C4 H01H 107.9 . . ?
Pt02 C9 H2A 109.5 . . ?
Pt02 C9 H2B 109.5 . . ?
H2A C9 H2B 109.5 . . ?
Pt02 C9 H2C 109.5 . . ?
H2A C9 H2C 109.5 . . ?
H2B C9 H2C 109.5 . . ?
Pt01 C2 H7A 109.5 . . ?
Pt01 C2 H7B 109.5 . . ?
H7A C2 H7B 109.5 . . ?
Pt01 C2 H7C 109.5 . . ?
H7A C2 H7C 109.5 . . ?
H7B C2 H7C 109.5 . . ?
C8 C7 S005 109(2) . . ?
C8 C7 H4A 110.0 . . ?
S005 C7 H4A 110.0 . . ?
C8 C7 H4B 110.0 . . ?
S005 C7 H4B 110.0 . . ?
H4A C7 H4B 108.3 . . ?
Pt01 C3 H8A 109.5 . . ?
Pt01 C3 H8B 109.5 . . ?
H8A C3 H8B 109.5 . . ?
Pt01 C3 H8C 109.5 . . ?
H8A C3 H8C 109.5 . . ?
H8B C3 H8C 109.5 . . ?
C7 C8 H9A 109.5 . . ?
C7 C8 H9B 109.5 . . ?
H9A C8 H9B 109.5 . . ?
C7 C8 H9C 109.5 . . ?
H9A C8 H9C 109.5 . . ?
H9B C8 H9C 109.5 . . ?
Pt02 C10 H10A 109.5 . . ?
Pt02 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Pt02 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Pt02 C11 H11A 109.5 . . ?
Pt02 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Pt02 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              24.97
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    6.805
_refine_diff_density_min   -5.583
_refine_diff_density_rms    0.669
