Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Margarita Crespo'
_publ_contact_author_address     
;
Departamento de Quimica Inorganica
Universitat de Barcelona
Diagonal 647
Barcelona
08028
SPAIN
;

_publ_contact_author_email       MARGARITA.CRESPO@QI.UB.ES

_publ_section_title              
;
A comparative study of the structures and reactivity
of cyclometallated platinum compounds of N-benzylidenebenzylamines and
cycloplatination of a primary amine.
;
loop_
_publ_author_name
'Margarita Crespo'
'Alejandro Capape'
'Jaume Granell'


data_mcic28a
_database_code_depnum_ccdc_archive 'CCDC 630802'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Cl3 N O Pt S'
_chemical_formula_sum            'C16 H16 Cl3 N O Pt S'
_chemical_formula_weight         571.80

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'
Cl Cl 0.1484 0.1585 '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'
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   Cc

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

_cell_length_a                   16.222(8)
_cell_length_b                   13.120(6)
_cell_length_c                   10.932(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.88(6)
_cell_angle_gamma                90.00
_cell_volume                     1837(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      9
_cell_measurement_theta_max      21

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    8.192
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w-2\Q scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        0
_diffrn_reflns_number            3452
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         29.99
_reflns_number_total             2786
_reflns_number_gt                2625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD-4/PC (Kretschmar, 1996)'
_computing_cell_refinement       'CAD-4/PC (Kretschmar, 1996)'
_computing_data_reduction        'CFEO (Solans, 1978)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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^)+(0.0640P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_number_reflns         2786
_refine_ls_number_parameters     209
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.099
_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
Pt Pt 0.00000(3) 0.095204(15) -0.00095(3) 0.03216(8) Uani 1 1 d . . .
S S -0.0185(2) 0.25677(16) -0.0669(3) 0.0434(4) Uani 1 1 d . . .
Cl1 Cl 0.1143(2) 0.1484(2) 0.2677(3) 0.0567(6) Uani 1 1 d . . .
Cl2 Cl -0.3039(4) 0.0737(5) -0.6703(5) 0.0825(13) Uani 1 1 d . . .
Cl3 Cl 0.5340(3) -0.1025(2) 0.4313(5) 0.0647(8) Uani 1 1 d . . .
O O -0.0765(9) 0.2858(7) -0.2303(10) 0.078(3) Uani 1 1 d . . .
N N 0.0178(6) -0.0561(5) 0.0633(9) 0.0388(14) Uani 1 1 d . . .
C1 C -0.076(2) 0.3178(14) 0.004(3) 0.109(8) Uani 1 1 d . . .
H1A H -0.1421 0.2870 -0.0393 0.163 Uiso 1 1 calc R . .
H1B H -0.0854 0.3885 -0.0240 0.163 Uiso 1 1 calc R . .
H1C H -0.0312 0.3116 0.1149 0.163 Uiso 1 1 calc R . .
C2 C 0.0981(16) 0.3199(16) 0.025(2) 0.085(5) Uani 1 1 d . . .
H2A H 0.1362 0.2924 -0.0087 0.127 Uiso 1 1 calc R . .
H2B H 0.1383 0.3116 0.1347 0.127 Uiso 1 1 calc R . .
H2C H 0.0851 0.3910 -0.0009 0.127 Uiso 1 1 calc R . .
C3 C -0.0982(6) 0.0330(6) -0.2101(9) 0.0369(15) Uani 1 1 d . . .
C4 C -0.1609(7) 0.0773(8) -0.3580(11) 0.0442(19) Uani 1 1 d . . .
H4 H -0.1597 0.1474 -0.3691 0.053 Uiso 1 1 calc R . .
C5 C -0.2253(7) 0.0156(9) -0.4885(10) 0.052(2) Uani 1 1 d . . .
C6 C -0.2287(9) -0.0878(9) -0.4807(15) 0.066(4) Uani 1 1 d . . .
H6 H -0.2710 -0.1256 -0.5714 0.080 Uiso 1 1 calc R . .
C7 C -0.1705(10) -0.1361(10) -0.3411(16) 0.064(3) Uani 1 1 d . . .
H7 H -0.1722 -0.2067 -0.3344 0.077 Uiso 1 1 calc R . .
C8 C -0.1076(10) -0.0755(10) -0.2070(18) 0.046(3) Uani 1 1 d . . .
C9 C -0.0367(8) -0.1207(8) -0.0525(14) 0.049(2) Uani 1 1 d . . .
H9 H -0.0305 -0.1909 -0.0373 0.058 Uiso 1 1 calc R . .
C10 C 0.0911(12) -0.0977(9) 0.2161(19) 0.047(3) Uani 1 1 d . . .
H10A H 0.0721 -0.1677 0.2163 0.056 Uiso 1 1 calc R . .
H10B H 0.0866 -0.0595 0.2879 0.056 Uiso 1 1 calc R . .
C11 C 0.2052(8) -0.0947(5) 0.2732(12) 0.0403(18) Uani 1 1 d . . .
C12 C 0.2864(8) -0.1128(7) 0.4256(11) 0.0431(18) Uani 1 1 d . . .
H12 H 0.2737 -0.1226 0.4969 0.052 Uiso 1 1 calc R . .
C13 C 0.3869(9) -0.1165(8) 0.4728(11) 0.048(2) Uani 1 1 d . . .
H13 H 0.4419 -0.1322 0.5752 0.058 Uiso 1 1 calc R . .
C14 C 0.4055(8) -0.0972(6) 0.3691(13) 0.0432(19) Uani 1 1 d . . .
C15 C 0.3233(11) -0.0759(9) 0.2154(13) 0.044(2) Uani 1 1 d . . .
H15 H 0.3362 -0.0615 0.1452 0.053 Uiso 1 1 calc R . .
C16 C 0.2259(10) -0.0762(8) 0.1690(13) 0.051(2) Uani 1 1 d . . .
H16 H 0.1708 -0.0638 0.0654 0.061 Uiso 1 1 calc R . .

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
Pt 0.03651(12) 0.03440(12) 0.02677(12) 0.00165(15) 0.02004(9) 0.00077(18)
S 0.0641(13) 0.0350(8) 0.0375(10) 0.0022(8) 0.0345(9) -0.0034(9)
Cl1 0.0715(14) 0.0598(14) 0.0268(9) -0.0020(9) 0.0241(9) -0.0041(11)
Cl2 0.0615(19) 0.147(3) 0.0275(17) -0.0045(18) 0.0218(16) 0.013(2)
Cl3 0.0487(13) 0.083(2) 0.0585(17) -0.0070(12) 0.0306(13) 0.0005(11)
O 0.123(8) 0.059(4) 0.042(4) 0.010(4) 0.045(5) -0.005(5)
N 0.056(4) 0.022(3) 0.043(4) 0.011(2) 0.033(3) 0.004(3)
C1 0.163(19) 0.049(8) 0.20(2) 0.052(11) 0.15(2) 0.052(10)
C2 0.110(11) 0.082(11) 0.102(11) -0.032(9) 0.085(10) -0.062(9)
C3 0.040(3) 0.040(3) 0.036(4) -0.005(3) 0.026(3) -0.001(3)
C4 0.040(4) 0.053(5) 0.034(4) 0.001(3) 0.020(4) 0.010(3)
C5 0.038(4) 0.081(7) 0.033(4) -0.009(4) 0.020(3) 0.009(4)
C6 0.038(4) 0.095(9) 0.049(6) -0.049(6) 0.018(4) -0.021(5)
C7 0.069(7) 0.061(7) 0.063(7) -0.014(6) 0.041(6) -0.013(5)
C8 0.031(4) 0.048(5) 0.057(7) -0.009(5) 0.026(4) 0.001(4)
C9 0.041(4) 0.036(4) 0.058(6) 0.005(4) 0.025(4) 0.008(3)
C10 0.045(7) 0.056(7) 0.053(6) 0.016(4) 0.037(6) 0.011(4)
C11 0.052(5) 0.034(4) 0.038(4) 0.016(3) 0.030(4) 0.011(3)
C12 0.056(5) 0.046(4) 0.033(4) 0.007(3) 0.030(4) 0.005(4)
C13 0.053(5) 0.055(5) 0.027(4) 0.009(3) 0.019(4) 0.011(4)
C14 0.047(4) 0.045(4) 0.036(4) 0.004(3) 0.024(4) 0.011(3)
C15 0.058(7) 0.060(5) 0.020(5) 0.001(4) 0.027(5) 0.006(4)
C16 0.063(6) 0.060(5) 0.042(5) 0.015(4) 0.039(5) 0.020(4)

_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
Pt C3 1.990(8) . ?
Pt N 2.066(6) . ?
Pt S 2.200(2) . ?
Pt Cl1 2.421(4) . ?
S O 1.468(8) . ?
S C2 1.714(15) . ?
S C1 1.73(2) . ?
Cl2 C5 1.745(11) . ?
Cl3 C14 1.753(11) . ?
N C9 1.315(15) . ?
N C10 1.436(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.403(13) . ?
C3 C8 1.433(16) . ?
C4 C5 1.397(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(18) . ?
C6 C7 1.36(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.409(18) . ?
C7 H7 0.9300 . ?
C8 C9 1.464(19) . ?
C9 H9 0.9300 . ?
C10 C11 1.549(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.368(13) . ?
C11 C16 1.392(14) . ?
C12 C13 1.375(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(15) . ?
C15 C16 1.330(18) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?

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
C3 Pt N 80.9(3) . . ?
C3 Pt S 99.6(3) . . ?
N Pt S 179.4(2) . . ?
C3 Pt Cl1 171.3(2) . . ?
N Pt Cl1 91.2(2) . . ?
S Pt Cl1 88.21(10) . . ?
O S C2 103.8(8) . . ?
O S C1 107.8(9) . . ?
C2 S C1 102.6(10) . . ?
O S Pt 120.4(4) . . ?
C2 S Pt 113.2(8) . . ?
C1 S Pt 107.6(6) . . ?
C9 N C10 117.5(9) . . ?
C9 N Pt 114.9(7) . . ?
C10 N Pt 127.1(7) . . ?
S C1 H1A 109.5 . . ?
S C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S C2 H2A 109.5 . . ?
S C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 115.2(9) . . ?
C4 C3 Pt 131.1(7) . . ?
C8 C3 Pt 113.7(8) . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 123.1(10) . . ?
C6 C5 Cl2 118.5(8) . . ?
C4 C5 Cl2 118.4(9) . . ?
C7 C6 C5 120.4(9) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 117.6(12) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
C7 C8 C3 123.8(13) . . ?
C7 C8 C9 121.7(12) . . ?
C3 C8 C9 114.2(11) . . ?
N C9 C8 115.9(10) . . ?
N C9 H9 122.0 . . ?
C8 C9 H9 122.0 . . ?
N C10 C11 113.0(10) . . ?
N C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C16 119.4(10) . . ?
C12 C11 C10 120.3(10) . . ?
C16 C11 C10 120.2(10) . . ?
C11 C12 C13 119.7(9) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.8(9) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.3(10) . . ?
C13 C14 Cl3 119.2(8) . . ?
C15 C14 Cl3 120.5(9) . . ?
C16 C15 C14 119.6(10) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C11 121.0(10) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.200

#===END

data_mcic68b
_database_code_depnum_ccdc_archive 'CCDC 630803'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H23 Cl2 N O Pt S'
_chemical_formula_sum            'C19 H23 Cl2 N O Pt S'
_chemical_formula_weight         579.43

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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                   6.230(3)
_cell_length_b                   27.614(9)
_cell_length_c                   12.442(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.60(3)
_cell_angle_gamma                90.00
_cell_volume                     2126.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      9.31
_cell_measurement_theta_max      21.27

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    6.955
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w-2\Q scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7435
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.1985
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         29.96
_reflns_number_total             6183
_reflns_number_gt                1019
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD-4/PC (Kretschmar, 1996)'
_computing_cell_refinement       'CAD-4/PC (Kretschmar, 1996)'
_computing_data_reduction        'CFEO (Solans, 1978)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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^)+(0.0000P)^2^+0.0000P] 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         6183
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   0.725
_refine_ls_restrained_S_all      0.725
_refine_ls_shift/su_max          0.003
_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
Pt Pt 0.20393(13) 0.84739(3) 0.44755(7) 0.0495(3) Uani 1 1 d . . .
S S 0.0953(9) 0.9215(2) 0.4802(5) 0.0613(17) Uani 1 1 d . . .
Cl Cl 0.0129(8) 0.81553(19) 0.5894(4) 0.0728(17) Uani 1 1 d . . .
N N 0.316(3) 0.7823(8) 0.4164(17) 0.073(9) Uani 1 1 d . . .
O O 0.1343(19) 0.9622(4) 0.4143(10) 0.077(5) Uani 1 1 d . . .
C1 C 0.244(3) 0.7425(9) 0.4395(15) 0.053(6) Uani 1 1 d . . .
H1 H 0.1193 0.7450 0.4735 0.063 Uiso 1 1 calc R . .
C2 C 0.309(3) 0.6930(5) 0.4259(15) 0.056(6) Uani 1 1 d G . .
C3 C 0.189(2) 0.6635(8) 0.3508(12) 0.073(7) Uani 1 1 d G . .
C4 C 0.255(3) 0.6162(7) 0.3351(11) 0.068(7) Uani 1 1 d G . .
H4 H 0.1750 0.5965 0.2848 0.081 Uiso 1 1 calc R . .
C5 C 0.441(3) 0.5983(5) 0.3947(16) 0.063(7) Uani 1 1 d G . .
C6 C 0.560(2) 0.6277(9) 0.4699(13) 0.096(9) Uani 1 1 d G . .
H6 H 0.6845 0.6158 0.5097 0.115 Uiso 1 1 calc R . .
C7 C 0.495(3) 0.6751(8) 0.4855(11) 0.077(9) Uani 1 1 d G . .
C8 C 0.003(3) 0.6817(8) 0.2862(16) 0.109(9) Uani 1 1 d . . .
H8A H -0.0912 0.6973 0.3321 0.163 Uiso 1 1 calc R . .
H8B H -0.0736 0.6556 0.2481 0.163 Uiso 1 1 calc R . .
H8C H 0.0455 0.7049 0.2352 0.163 Uiso 1 1 calc R . .
C9 C 0.530(3) 0.5425(9) 0.3905(16) 0.129(10) Uani 1 1 d . . .
H9A H 0.6432 0.5374 0.4492 0.192 Uiso 1 1 calc R . .
H9B H 0.5865 0.5367 0.3232 0.192 Uiso 1 1 calc R . .
H9C H 0.4144 0.5201 0.3981 0.192 Uiso 1 1 calc R . .
C10 C 0.619(3) 0.7032(8) 0.5621(17) 0.113(10) Uani 1 1 d . . .
H10A H 0.5531 0.7342 0.5671 0.173 Uiso 1 1 calc R . .
H10B H 0.7615 0.7071 0.5400 0.173 Uiso 1 1 calc R . .
H10C H 0.6307 0.6872 0.6309 0.173 Uiso 1 1 calc R . .
C11 C 0.537(3) 0.7806(7) 0.3837(15) 0.074(7) Uani 1 1 d . . .
H11A H 0.5637 0.7508 0.3464 0.089 Uiso 1 1 calc R . .
H11B H 0.6466 0.7851 0.4447 0.089 Uiso 1 1 calc R . .
C12 C 0.518(3) 0.8284(5) 0.3004(12) 0.096(9) Uani 1 1 d G . .
C13 C 0.668(2) 0.8379(6) 0.2286(14) 0.076(8) Uani 1 1 d G . .
H13 H 0.7697 0.8146 0.2160 0.103 Uiso 1 1 calc R . .
C14 C 0.665(2) 0.8823(7) 0.1757(11) 0.108(9) Uani 1 1 d G . .
H14 H 0.7657 0.8887 0.1277 0.129 Uiso 1 1 calc R . .
C15 C 0.513(3) 0.9171(5) 0.1946(12) 0.101(9) Uani 1 1 d G . .
C16 C 0.363(2) 0.9075(6) 0.2664(13) 0.062(6) Uani 1 1 d G . .
H16 H 0.2609 0.9308 0.2790 0.074 Uiso 1 1 calc R . .
C17 C 0.365(2) 0.8632(7) 0.3193(10) 0.078(10) Uani 1 1 d G . .
C18 C 0.188(3) 0.9315(8) 0.6097(16) 0.066(9) Uani 1 1 d . . .
H18A H 0.3425 0.9335 0.6171 0.159 Uiso 1 1 calc R . .
H18B H 0.1444 0.9054 0.6534 0.159 Uiso 1 1 calc R . .
H18C H 0.1293 0.9614 0.6331 0.159 Uiso 1 1 calc R . .
C19 C -0.188(3) 0.9177(7) 0.4776(15) 0.117(9) Uani 1 1 d . . .
H19A H -0.2513 0.9103 0.4055 0.176 Uiso 1 1 calc R . .
H19B H -0.2432 0.9481 0.4999 0.176 Uiso 1 1 calc R . .
H19C H -0.2233 0.8926 0.5260 0.176 Uiso 1 1 calc R . .
Cl2 Cl 0.5230(9) 0.9666(2) 0.1213(5) 0.097(2) Uani 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
Pt 0.0505(4) 0.0484(5) 0.0511(5) -0.0002(8) 0.0124(3) -0.0005(8)
S 0.059(4) 0.068(5) 0.059(4) -0.009(4) 0.014(3) 0.005(3)
Cl 0.095(4) 0.067(4) 0.060(4) 0.005(3) 0.025(3) -0.004(3)
N 0.077(15) 0.08(2) 0.08(2) 0.04(17) 0.03(14) -0.002(15)
O 0.102(12) 0.049(9) 0.082(12) 0.007(9) 0.026(9) 0.009(9)
C1 0.053(14) 0.069(18) 0.042(13) 0.000(16) 0.028(10) 0.021(14)
C2 0.036(15) 0.08(2) 0.053(16) 0.006(15) 0.009(12) 0.015(14)
C3 0.081(19) 0.08(2) 0.057(17) -0.010(16) 0.020(14) 0.013(18)
C4 0.067(19) 0.08(2) 0.059(16) 0.000(15) 0.000(15) -0.023(14)
C5 0.049(17) 0.08(2) 0.064(18) 0.028(17) 0.029(13) 0.018(16)
C6 0.10(2) 0.13(3) 0.053(19) 0.033(19) 0.007(16) 0.00(2)
C7 0.09(2) 0.058(19) 0.09(2) 0.023(18) 0.05(2) 0.007(16)
C8 0.080(18) 0.14(2) 0.11(2) -0.002(17) -0.005(15) -0.004(16)
C9 0.12(2) 0.17(3) 0.11(2) 0.01(2) 0.033(17) 0.00(2)
C10 0.11(2) 0.13(2) 0.10(2) 0.039(19) 0.024(17) -0.015(18)
C11 0.082(18) 0.053(16) 0.086(18) -0.023(14) 0.004(14) 0.002(13)
C12 0.13(2) 0.05(2) 0.11(2) 0.005(16) 0.035(17) 0.038(16)
C13 0.071(16) 0.09(2) 0.079(18) 0.013(16) 0.049(13) 0.028(16)
C14 0.10(2) 0.12(2) 0.11(2) 0.05(2) 0.057(17) -0.024(19)
C15 0.10(2) 0.09(2) 0.12(2) -0.008(19) 0.044(18) 0.043(18)
C16 0.068(15) 0.065(17) 0.056(16) -0.018(13) 0.020(13) 0.027(13)
C17 0.08(3) 0.09(2) 0.059(14) 0.019(15) 0.001(16) -0.04(2)
C18 0.062(13) 0.09(2) 0.05(2) 0.030(19) 0.022(13) -0.009(15)
C19 0.09(2) 0.11(2) 0.13(2) 0.046(17) -0.048(17) -0.018(15)
Cl2 0.100(5) 0.089(5) 0.106(5) 0.025(4) 0.028(4) 0.002(4)

_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
Pt N 1.98(2) . ?
Pt C17 2.029(12) . ?
Pt S 2.209(6) . ?
Pt Cl 2.405(5) . ?
S O 1.427(12) . ?
S C18 1.671(19) . ?
S C19 1.764(18) . ?
N C1 1.23(2) . ?
N C11 1.48(2) . ?
C1 C2 1.44(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 C8 1.427(18) . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 C9 1.64(2) . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C10 1.40(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.67(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 Cl2 1.649(12) . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
N Pt C17 79.8(7) . . ?
N Pt S 177.0(5) . . ?
C17 Pt S 97.8(6) . . ?
N Pt Cl 91.5(5) . . ?
C17 Pt Cl 170.8(5) . . ?
S Pt Cl 90.9(2) . . ?
O S C18 111.2(9) . . ?
O S C19 105.8(8) . . ?
C18 S C19 105.1(9) . . ?
O S Pt 123.2(6) . . ?
C18 S Pt 104.6(8) . . ?
C19 S Pt 105.5(7) . . ?
C1 N C11 114(2) . . ?
C1 N Pt 128.0(14) . . ?
C11 N Pt 116.2(15) . . ?
N C1 C2 134.7(18) . . ?
N C1 H1 112.7 . . ?
C2 C1 H1 112.7 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.8(19) . . ?
C7 C2 C1 120.1(19) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C8 119.1(18) . . ?
C2 C3 C8 120.8(18) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C9 125.6(17) . . ?
C6 C5 C9 114.3(18) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 C10 118(2) . . ?
C2 C7 C10 122(2) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N C11 C12 98.3(15) . . ?
N C11 H11A 112.1 . . ?
C12 C11 H11A 112.1 . . ?
N C11 H11B 112.1 . . ?
C12 C11 H11B 112.1 . . ?
H11A C11 H11B 109.7 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 122.9(15) . . ?
C17 C12 C11 116.2(15) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 Cl2 125.7(14) . . ?
C14 C15 Cl2 114.2(14) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 Pt 125.6(12) . . ?
C12 C17 Pt 113.2(12) . . ?
S C18 H18A 109.5 . . ?
S C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S C19 H19A 109.5 . . ?
S C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.96
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.230

#===END

data_mcjm91a
_database_code_depnum_ccdc_archive 'CCDC 640014'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H23 Cl2 N O Pt S'
_chemical_formula_sum            'C23 H23 Cl2 N O Pt S'
_chemical_formula_weight         627.47

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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/a

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

_cell_length_a                   10.301(5)
_cell_length_b                   22.018(9)
_cell_length_c                   10.850(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.34(3)
_cell_angle_gamma                90.00
_cell_volume                     2322.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6892
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      28.34

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    6.377
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'mar345 with image plate detector'
_diffrn_measurement_method       phi-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18892
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         30.00
_reflns_number_total             5735
_reflns_number_gt                4675
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'MARXDS (Klein, 2000)'
_computing_cell_refinement       'AUTOMAR (Klein & Bartels, 2000)'
_computing_data_reduction        'MARSCALE (Klein, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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^)+(0.0355P)^2^+0.0000P] 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         5735
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.191
_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
Pt Pt 0.258227(16) 0.128225(7) 0.884717(18) 0.04369(7) Uani 1 1 d . . .
S S 0.17725(13) 0.21727(5) 0.91878(14) 0.0515(3) Uani 1 1 d . . .
Cl2 Cl 0.42560(16) 0.12347(6) 1.09940(15) 0.0614(3) Uani 1 1 d . . .
Cl1 Cl 0.16967(13) -0.10456(5) 0.95558(13) 0.0558(3) Uani 1 1 d . . .
O1 O 0.2420(4) 0.27222(17) 0.8921(4) 0.0646(10) Uani 1 1 d . . .
N N 0.3189(4) 0.04577(19) 0.8401(5) 0.0585(10) Uani 1 1 d . . .
C1 C 0.5368(6) 0.1228(2) 0.7145(7) 0.0643(14) Uani 1 1 d . . .
H1 H 0.5742 0.1426 0.7942 0.077 Uiso 1 1 calc R . .
C2 C 0.5550(7) 0.1498(3) 0.6097(6) 0.0693(14) Uani 1 1 d . . .
H2 H 0.6117 0.1836 0.6187 0.083 Uiso 1 1 calc R . .
C3 C 0.4906(7) 0.1269(3) 0.4971(7) 0.0715(16) Uani 1 1 d . . .
H3 H 0.5112 0.1410 0.4249 0.086 Uiso 1 1 calc R . .
C4 C 0.3974(8) 0.0844(3) 0.4799(7) 0.0818(18) Uani 1 1 d . . .
H4 H 0.3302 0.0782 0.3991 0.098 Uiso 1 1 calc R . .
C5 C 0.4040(7) 0.0456(3) 0.5987(8) 0.084(2) Uani 1 1 d . . .
H5 H 0.3645 0.0072 0.5902 0.101 Uiso 1 1 calc R . .
C6 C 0.4701(6) 0.0703(2) 0.7161(6) 0.0626(13) Uani 1 1 d . . .
C7 C 0.4592(5) 0.0411(2) 0.8339(6) 0.0607(13) Uani 1 1 d . . .
H7 H 0.5233 0.0602 0.9106 0.073 Uiso 1 1 calc R . .
H7A H 0.4844 -0.0014 0.8345 0.073 Uiso 1 1 calc R . .
C8 C 0.2399(5) -0.0002(2) 0.8106(6) 0.0572(12) Uani 1 1 d . . .
H8 H 0.2762 -0.0357 0.7890 0.069 Uiso 1 1 calc R . .
C9 C 0.0955(5) -0.0020(2) 0.8077(6) 0.0555(11) Uani 1 1 d . . .
C10 C 0.0527(5) -0.0497(2) 0.8768(6) 0.0588(12) Uani 1 1 d . . .
C11 C -0.0769(6) -0.0540(3) 0.8806(6) 0.0642(14) Uani 1 1 d . . .
H11 H -0.1015 -0.0854 0.9259 0.077 Uiso 1 1 calc R . .
C12 C -0.1689(6) -0.0119(3) 0.8173(6) 0.0631(13) Uani 1 1 d . . .
H12 H -0.2564 -0.0126 0.8243 0.076 Uiso 1 1 calc R . .
C13 C -0.1363(5) 0.0340(3) 0.7398(7) 0.0672(14) Uani 1 1 d . . .
H13 H -0.2050 0.0603 0.6914 0.081 Uiso 1 1 calc R . .
C14 C -0.0068(5) 0.0400(2) 0.7351(6) 0.0584(12) Uani 1 1 d . . .
C15 C 0.0303(6) 0.0843(2) 0.6541(6) 0.0585(12) Uani 1 1 d . . .
C16 C 0.1240(7) 0.1320(2) 0.6931(6) 0.0598(13) Uani 1 1 d . . .
C17 C 0.1543(6) 0.1703(3) 0.6101(7) 0.0671(15) Uani 1 1 d . . .
H17 H 0.2269 0.1976 0.6402 0.081 Uiso 1 1 calc R . .
C18 C 0.0758(7) 0.1685(3) 0.4790(7) 0.0708(15) Uani 1 1 d . . .
C19 C -0.0286(8) 0.1269(3) 0.4427(7) 0.0756(17) Uani 1 1 d . . .
H19 H -0.0868 0.1274 0.3563 0.091 Uiso 1 1 calc R . .
C20 C -0.0525(6) 0.0860(3) 0.5218(6) 0.0668(14) Uani 1 1 d . . .
H20 H -0.1241 0.0583 0.4900 0.080 Uiso 1 1 calc R . .
C21 C -0.0022(6) 0.2255(3) 0.8378(7) 0.0737(17) Uani 1 1 d . . .
H21A H -0.0210 0.2251 0.7450 0.111 Uiso 1 1 calc R . .
H21B H -0.0328 0.2633 0.8629 0.111 Uiso 1 1 calc R . .
H21C H -0.0501 0.1925 0.8616 0.111 Uiso 1 1 calc R . .
C22 C 0.1593(8) 0.2223(3) 1.0668(7) 0.0773(17) Uani 1 1 d . . .
H22A H 0.2483 0.2214 1.1330 0.116 Uiso 1 1 calc R . .
H22B H 0.1053 0.1887 1.0790 0.116 Uiso 1 1 calc R . .
H22C H 0.1138 0.2597 1.0729 0.116 Uiso 1 1 calc R . .
C23 C 0.1237(7) 0.2156(3) 0.3921(6) 0.0736(16) Uani 1 1 d . . .
H23A H 0.0581 0.2160 0.3052 0.110 Uiso 1 1 calc R . .
H23B H 0.2122 0.2038 0.3887 0.110 Uiso 1 1 calc R . .
H23C H 0.1297 0.2554 0.4296 0.110 Uiso 1 1 calc R . .

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
Pt 0.04427(10) 0.04013(10) 0.04818(12) 0.00029(7) 0.01732(7) -0.00017(6)
S 0.0528(6) 0.0474(6) 0.0574(8) 0.0005(5) 0.0225(5) 0.0003(4)
Cl2 0.0626(7) 0.0597(7) 0.0593(8) -0.0009(5) 0.0168(6) -0.0008(5)
Cl1 0.0583(6) 0.0517(6) 0.0568(8) 0.0007(5) 0.0183(5) -0.0015(5)
O1 0.065(2) 0.054(2) 0.078(3) 0.0023(18) 0.029(2) -0.0006(15)
N 0.058(2) 0.054(2) 0.065(3) -0.002(2) 0.022(2) 0.0004(17)
C1 0.064(3) 0.061(3) 0.062(4) 0.004(2) 0.013(3) -0.006(2)
C2 0.080(4) 0.068(3) 0.056(4) -0.005(3) 0.017(3) -0.006(3)
C3 0.081(4) 0.074(4) 0.064(4) 0.002(3) 0.030(3) -0.002(3)
C4 0.089(4) 0.090(5) 0.062(4) -0.004(3) 0.019(3) -0.009(4)
C5 0.080(4) 0.094(5) 0.084(5) -0.031(4) 0.035(4) -0.028(3)
C6 0.063(3) 0.057(3) 0.070(4) -0.010(2) 0.024(3) -0.002(2)
C7 0.059(3) 0.053(3) 0.071(4) -0.003(2) 0.023(2) 0.002(2)
C8 0.057(3) 0.053(3) 0.059(3) 0.002(2) 0.015(2) -0.0015(19)
C9 0.055(3) 0.052(2) 0.059(3) 0.000(2) 0.018(2) -0.0014(19)
C10 0.058(3) 0.058(3) 0.062(3) -0.004(2) 0.021(2) -0.005(2)
C11 0.066(3) 0.058(3) 0.070(4) -0.012(3) 0.025(3) -0.009(2)
C12 0.057(3) 0.062(3) 0.070(4) -0.007(3) 0.020(3) -0.008(2)
C13 0.054(3) 0.065(3) 0.079(4) -0.005(3) 0.018(3) 0.000(2)
C14 0.059(3) 0.058(3) 0.059(3) 0.003(2) 0.022(2) 0.002(2)
C15 0.063(3) 0.061(3) 0.051(3) 0.007(2) 0.020(2) 0.005(2)
C16 0.073(4) 0.055(3) 0.058(3) -0.003(2) 0.031(3) -0.001(2)
C17 0.071(3) 0.055(3) 0.081(4) 0.005(3) 0.032(3) 0.004(2)
C18 0.084(4) 0.066(3) 0.063(4) 0.003(3) 0.025(3) 0.000(3)
C19 0.088(4) 0.076(4) 0.058(4) 0.005(3) 0.017(3) 0.000(3)
C20 0.074(3) 0.066(3) 0.055(4) 0.002(3) 0.014(3) -0.004(3)
C21 0.060(3) 0.068(3) 0.093(5) 0.002(3) 0.026(3) 0.007(2)
C22 0.088(4) 0.072(4) 0.075(5) -0.004(3) 0.032(4) 0.001(3)
C23 0.091(4) 0.077(4) 0.055(4) 0.002(3) 0.028(3) 0.003(3)

_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
Pt N 2.030(4) . ?
Pt C16 2.082(7) . ?
Pt S 2.2092(14) . ?
Pt Cl2 2.3978(19) . ?
S O1 1.456(4) . ?
S C22 1.680(7) . ?
S C21 1.774(6) . ?
Cl1 C10 1.721(6) . ?
N C8 1.270(6) . ?
N C7 1.472(6) . ?
C1 C6 1.348(7) . ?
C1 C2 1.350(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.285(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.308(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.529(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.344(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.468(8) . ?
C7 H7 0.9700 . ?
C7 H7A 0.9700 . ?
C8 C9 1.478(7) . ?
C8 H8 0.9300 . ?
C9 C14 1.427(7) . ?
C9 C10 1.442(7) . ?
C10 C11 1.353(8) . ?
C11 C12 1.342(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.424(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.358(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.447(7) . ?
C15 C16 1.395(8) . ?
C15 C20 1.406(8) . ?
C16 C17 1.345(8) . ?
C17 C18 1.384(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(9) . ?
C18 C23 1.587(9) . ?
C19 C20 1.323(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
N Pt C16 87.3(2) . . ?
N Pt S 175.31(13) . . ?
C16 Pt S 88.21(15) . . ?
N Pt Cl2 90.78(14) . . ?
C16 Pt Cl2 176.06(16) . . ?
S Pt Cl2 93.79(5) . . ?
O1 S C22 109.7(3) . . ?
O1 S C21 106.7(3) . . ?
C22 S C21 92.3(4) . . ?
O1 S Pt 118.74(16) . . ?
C22 S Pt 112.7(2) . . ?
C21 S Pt 113.4(2) . . ?
C8 N C7 119.3(5) . . ?
C8 N Pt 123.3(4) . . ?
C7 N Pt 117.2(3) . . ?
C6 C1 C2 127.0(6) . . ?
C6 C1 H1 116.5 . . ?
C2 C1 H1 116.5 . . ?
C3 C2 C1 117.1(6) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 122.6(7) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 117.0(7) . . ?
C3 C4 H4 121.5 . . ?
C5 C4 H4 121.5 . . ?
C6 C5 C4 116.1(6) . . ?
C6 C5 H5 122.0 . . ?
C4 C5 H5 122.0 . . ?
C5 C6 C1 115.8(7) . . ?
C5 C6 C7 119.2(6) . . ?
C1 C6 C7 124.9(6) . . ?
C6 C7 N 111.6(5) . . ?
C6 C7 H7 109.3 . . ?
N C7 H7 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N C7 H7A 109.3 . . ?
H7 C7 H7A 108.0 . . ?
N C8 C9 125.7(5) . . ?
N C8 H8 117.2 . . ?
C9 C8 H8 117.2 . . ?
C14 C9 C10 117.5(5) . . ?
C14 C9 C8 123.3(5) . . ?
C10 C9 C8 119.2(5) . . ?
C11 C10 C9 122.9(5) . . ?
C11 C10 Cl1 118.1(5) . . ?
C9 C10 Cl1 119.1(4) . . ?
C12 C11 C10 118.2(6) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C13 121.9(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 118.1(5) . . ?
C13 C14 C15 123.3(5) . . ?
C9 C14 C15 118.5(5) . . ?
C16 C15 C20 114.5(5) . . ?
C16 C15 C14 128.2(6) . . ?
C20 C15 C14 116.4(5) . . ?
C17 C16 C15 124.1(6) . . ?
C17 C16 Pt 118.0(5) . . ?
C15 C16 Pt 115.9(4) . . ?
C16 C17 C18 119.0(6) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 116.8(6) . . ?
C19 C18 C23 129.5(6) . . ?
C17 C18 C23 113.6(6) . . ?
C20 C19 C18 124.5(7) . . ?
C20 C19 H19 117.7 . . ?
C18 C19 H19 117.7 . . ?
C19 C20 C15 120.0(6) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
S C21 H21A 109.5 . . ?
S C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S C22 H22A 109.5 . . ?
S C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.846
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.846
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.132
#===END