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

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0186

loop_
_publ_author_name
'MercŠ Font Bardia'
'Carlos Gallego'
'Gabriel Gonzalez'
'Manuel Martinez'
'Andr‚ Merbach'
'Xavier Solans'

_publ_contact_author_name        'Dr Manuel Martinez Lopez'
_publ_contact_author_address     
;
Departament de Quimica Inorganica
Universitat de Barcelona
Marti Franques 1-11
Barcelona
E-08028
SPAIN
;

_publ_contact_author_email       manel.martinez@qi.ub.es

_publ_section_title              
;
ISOMERIZATION ON SUBSTITUTION PROCESSES ON CYCLOMETALLATED 
DIMETHYLHALOPLATINUM(IV) COMPLEXES.
;

data_1
_database_code_CSD               176777

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.50 H33 Br N O0.50 Pt S'
_chemical_formula_weight         632.56

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'
S S 0.1246 0.1234 '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'
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                   12.01400(10)
_cell_length_b                   10.32100(10)
_cell_length_c                   21.27700(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.2560(10)
_cell_angle_gamma                90.0000
_cell_volume                     2636.23(4)
_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       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    6.926
_exptl_absorpt_correction_type   'phi scan mode'
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.87

_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  MAR345
_diffrn_measurement_method       '\w 2\q scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10477
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         31.54
_reflns_number_total             4664
_reflns_number_gt                2527
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 w=1/[\s^2^(Fo^2^)+(0.1331P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_expression Fc
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4664
_refine_ls_number_parameters     289
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.2094
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.02241(4) 0.38649(4) 0.22896(2) 0.0574(3) Uani 1 d . . .
Br Br -0.10125(12) 0.22067(11) 0.16708(7) 0.0797(4) Uani 1 d . . .
S S 0.1084(3) 0.4174(3) 0.12588(14) 0.0612(8) Uani 1 d . . .
N N -0.1141(8) 0.5274(8) 0.2139(4) 0.055(2) Uani 1 d . . .
C1 C 0.1392(12) 0.2507(15) 0.2550(7) 0.096(5) Uani 1 d . . .
H1 H 0.1182 0.1684 0.2372 0.115 Uiso 1 calc R . .
H1A H 0.1439 0.2440 0.3000 0.115 Uiso 1 calc R . .
H1B H 0.2103 0.2760 0.2400 0.115 Uiso 1 calc R . .
C2 C 0.1172(13) 0.5050(17) 0.2773(7) 0.093(5) Uani 1 d . . .
H2 H 0.0851 0.5901 0.2759 0.112 Uiso 1 calc R . .
H2A H 0.1897 0.5074 0.2598 0.112 Uiso 1 calc R . .
H2B H 0.1240 0.4760 0.3202 0.112 Uiso 1 calc R . .
C3 C -0.0627(12) 0.3717(10) 0.3147(6) 0.0653(14) Uani 1 d U . .
C4 C -0.0259(11) 0.2912(10) 0.3636(5) 0.0670(14) Uani 1 d U . .
H4 H 0.0385 0.2415 0.3617 0.080 Uiso 1 calc R . .
C5 C -0.0912(11) 0.2902(10) 0.4148(5) 0.0678(14) Uani 1 d U . .
H5 H -0.0656 0.2480 0.4512 0.081 Uiso 1 calc R . .
C6 C -0.1954(12) 0.3508(11) 0.4140(5) 0.0680(14) Uani 1 d U . .
H6 H -0.2398 0.3472 0.4488 0.082 Uiso 1 calc R . .
C7 C -0.2314(11) 0.4173(11) 0.3592(5) 0.0673(14) Uani 1 d U . .
H7 H -0.3005 0.4578 0.3569 0.081 Uiso 1 calc R . .
C8 C -0.1616(11) 0.4215(11) 0.3081(5) 0.0659(14) Uani 1 d U . .
C9 C -0.2045(9) 0.4781(9) 0.2521(5) 0.063(3) Uani 1 d . . .
H9 H -0.2540 0.5488 0.2622 0.076 Uiso 1 calc R . .
H9A H -0.2475 0.4142 0.2281 0.076 Uiso 1 calc R . .
C10 C -0.1234(10) 0.6410(9) 0.1879(5) 0.056(3) Uani 1 d . . .
H10 H -0.1866 0.6889 0.1964 0.068 Uiso 1 calc R . .
C11 C -0.0449(9) 0.6997(10) 0.1473(5) 0.060(3) Uani 1 d . . .
C12 C -0.0436(11) 0.6704(12) 0.0815(6) 0.068(3) Uani 1 d . . .
C13 C 0.0267(12) 0.7330(11) 0.0451(6) 0.082(4) Uani 1 d . . .
H13 H 0.0301 0.7064 0.0034 0.098 Uiso 1 calc R . .
C14 C 0.0964(11) 0.8368(12) 0.0650(6) 0.070(3) Uani 1 d . . .
C15 C 0.0834(13) 0.8693(15) 0.1253(8) 0.089(4) Uani 1 d . . .
H15 H 0.1239 0.9407 0.1399 0.106 Uiso 1 calc R . .
C16 C 0.0182(11) 0.8103(10) 0.1676(5) 0.073(4) Uani 1 d . . .
C17 C -0.1232(11) 0.5648(10) 0.0572(6) 0.080(4) Uani 1 d . . .
H17 H -0.1684 0.5363 0.0908 0.096 Uiso 1 calc R . .
H17A H -0.0811 0.4930 0.0421 0.096 Uiso 1 calc R . .
H17B H -0.1701 0.5987 0.0236 0.096 Uiso 1 calc R . .
C18 C 0.1582(14) 0.9043(13) 0.0189(7) 0.087(4) Uani 1 d . . .
H18 H 0.1507 0.8597 -0.0206 0.104 Uiso 1 calc R . .
H18A H 0.2354 0.9075 0.0323 0.104 Uiso 1 calc R . .
H18B H 0.1299 0.9908 0.0141 0.104 Uiso 1 calc R . .
C19 C 0.0175(10) 0.8521(11) 0.2316(4) 0.063(4) Uani 1 d . . .
H19 H -0.0337 0.7997 0.2541 0.076 Uiso 1 calc R . .
H19A H -0.0053 0.9411 0.2331 0.076 Uiso 1 calc R . .
H19B H 0.0909 0.8434 0.2506 0.076 Uiso 1 calc R . .
C20 C 0.2288(11) 0.5163(10) 0.1344(6) 0.078(4) Uani 1 d . . .
H20 H 0.2078 0.6015 0.1476 0.094 Uiso 1 calc R . .
H20A H 0.2642 0.5219 0.0948 0.094 Uiso 1 calc R . .
H20B H 0.2797 0.4791 0.1653 0.094 Uiso 1 calc R . .
C21 C 0.1757(13) 0.2724(13) 0.1036(7) 0.093(4) Uani 1 d . . .
H21 H 0.1211 0.2055 0.0965 0.111 Uiso 1 calc R . .
H21A H 0.2276 0.2461 0.1366 0.111 Uiso 1 calc R . .
H21B H 0.2147 0.2871 0.0658 0.111 Uiso 1 calc R . .
C22 C 0.027(2) 0.1833(17) 0.5761(10) 0.0686(6) Uani 0.25 d PDU A 1
O1 O -0.062(2) 0.171(3) 0.5925(14) 0.0686(7) Uani 0.25 d PDU A 1
C23 C 0.098(4) 0.290(4) 0.600(2) 0.0686(7) Uani 0.25 d PDU A 1
H23 H 0.0634 0.3717 0.5891 0.082 Uiso 0.25 calc PR A 1
H23A H 0.1696 0.2855 0.5820 0.082 Uiso 0.25 calc PR A 1
H23B H 0.1065 0.2841 0.6451 0.082 Uiso 0.25 calc PR A 1
C24 C 0.093(4) 0.071(4) 0.598(2) 0.0685(7) Uani 0.25 d PDU A 1
H24 H 0.0559 -0.0074 0.5846 0.082 Uiso 0.25 calc PR A 1
H24A H 0.1007 0.0723 0.6430 0.082 Uiso 0.25 calc PR A 1
H24B H 0.1654 0.0742 0.5804 0.082 Uiso 0.25 calc PR A 1
C22' C 0.027(2) 0.1833(17) 0.5761(10) 0.0686(6) Uani 0.25 d PDU B 2
O1' O -0.060(2) 0.143(3) 0.5658(15) 0.0686(7) Uani 0.25 d PDU B 2
C23' C 0.043(5) 0.327(3) 0.576(2) 0.0686(7) Uani 0.25 d PDU B 2
H23C H -0.0183 0.3670 0.5967 0.082 Uiso 0.25 calc PR B 2
H23D H 0.0449 0.3576 0.5338 0.082 Uiso 0.25 calc PR B 2
H23E H 0.1112 0.3482 0.5985 0.082 Uiso 0.25 calc PR B 2
C24' C 0.096(4) 0.081(4) 0.548(2) 0.0685(7) Uani 0.25 d PDU B 2
H24C H 0.0639 -0.0019 0.5555 0.082 Uiso 0.25 calc PR B 2
H24D H 0.1701 0.0845 0.5667 0.082 Uiso 0.25 calc PR B 2
H24E H 0.0992 0.0957 0.5035 0.082 Uiso 0.25 calc PR B 2

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 0.0462(6) 0.0469(3) 0.0787(4) 0.00232(14) -0.0031(2) 0.00299(14)
Br 0.0669(11) 0.0616(7) 0.1106(10) -0.0126(5) 0.0022(7) -0.0176(5)
S 0.048(2) 0.0594(14) 0.0758(17) -0.0002(10) 0.0023(14) 0.0020(12)
N 0.032(6) 0.074(5) 0.061(5) 0.020(4) 0.020(4) 0.007(4)
C1 0.083(12) 0.102(10) 0.100(10) 0.012(7) -0.021(8) 0.058(8)
C2 0.040(10) 0.141(13) 0.097(10) 0.005(8) -0.030(7) 0.006(8)
C3 0.071(4) 0.065(3) 0.059(3) 0.0056(18) -0.006(2) -0.004(2)
C4 0.072(4) 0.067(3) 0.061(3) 0.0046(18) -0.006(2) -0.003(2)
C5 0.072(4) 0.068(3) 0.062(3) 0.0050(18) -0.007(2) -0.003(2)
C6 0.073(4) 0.068(3) 0.062(3) 0.0047(19) -0.007(2) -0.003(2)
C7 0.072(4) 0.067(3) 0.062(3) 0.0046(18) -0.006(2) -0.003(2)
C8 0.071(4) 0.066(3) 0.060(3) 0.0054(18) -0.006(2) -0.003(2)
C9 0.044(9) 0.040(5) 0.104(8) -0.018(4) -0.007(6) -0.004(4)
C10 0.043(8) 0.055(5) 0.073(7) 0.015(4) 0.019(5) 0.006(4)
C11 0.045(9) 0.073(6) 0.062(6) 0.001(4) 0.005(5) 0.009(5)
C12 0.044(9) 0.081(8) 0.080(8) 0.000(6) 0.014(6) 0.013(6)
C13 0.101(12) 0.055(6) 0.089(8) 0.011(5) 0.008(7) 0.033(6)
C14 0.040(9) 0.071(7) 0.097(10) 0.003(6) -0.009(6) 0.005(6)
C15 0.070(12) 0.106(10) 0.091(10) 0.035(7) 0.010(8) 0.002(7)
C16 0.092(11) 0.074(7) 0.050(6) -0.027(5) -0.017(6) 0.016(6)
C17 0.083(11) 0.050(6) 0.105(9) 0.026(5) -0.005(7) 0.005(5)
C18 0.079(12) 0.079(8) 0.103(10) 0.027(6) 0.016(8) -0.008(6)
C19 0.084(12) 0.048(5) 0.060(6) 0.011(3) 0.039(6) 0.006(4)
C20 0.094(12) 0.045(5) 0.095(9) -0.006(4) 0.007(7) -0.018(5)
C21 0.097(12) 0.077(8) 0.105(10) -0.008(6) 0.005(8) 0.047(8)
C22 0.0722(10) 0.0666(10) 0.0658(10) -0.0088(10) -0.0103(10) -0.0229(10)
O1 0.0722(12) 0.0667(12) 0.0658(12) -0.0089(12) -0.0103(12) -0.0229(12)
C23 0.0723(12) 0.0666(12) 0.0658(12) -0.0088(12) -0.0103(12) -0.0229(12)
C24 0.0722(12) 0.0666(12) 0.0657(12) -0.0088(12) -0.0103(12) -0.0229(12)
C22' 0.0722(10) 0.0666(10) 0.0658(10) -0.0088(10) -0.0103(10) -0.0229(10)
O1' 0.0723(12) 0.0667(12) 0.0658(12) -0.0088(12) -0.0102(12) -0.0229(12)
C23' 0.0722(12) 0.0666(12) 0.0658(12) -0.0088(12) -0.0103(12) -0.0229(12)
C24' 0.0722(12) 0.0666(12) 0.0657(12) -0.0089(12) -0.0103(12) -0.0229(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
Pt C2 1.939(15) . ?
Pt C1 2.044(11) . ?
Pt C3 2.131(13) . ?
Pt N 2.206(9) . ?
Pt S 2.482(3) . ?
Pt Br 2.5915(13) . ?
S C20 1.774(12) . ?
S C21 1.774(11) . ?
N C10 1.300(11) . ?
N C9 1.473(14) . ?
C1 H1 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C2 H2 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 C8 1.298(19) . ?
C3 C4 1.391(15) . ?
C4 C5 1.367(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(16) . ?
C9 H9 0.9700 . ?
C9 H9A 0.9700 . ?
C10 C11 1.437(14) . ?
C10 H10 0.9300 . ?
C11 C16 1.428(15) . ?
C11 C12 1.434(16) . ?
C12 C13 1.335(17) . ?
C12 C17 1.526(18) . ?
C13 C14 1.415(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.34(2) . ?
C14 C18 1.433(18) . ?
C15 C16 1.360(18) . ?
C15 H15 0.9300 . ?
C16 C19 1.430(13) . ?
C17 H17 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C18 H18 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C19 H19 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C20 H20 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C21 H21 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C22 O1 1.14(3) . ?
C22 C24 1.47(3) . ?
C22 C23 1.47(3) . ?
C23 H23 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C24 H24 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C23' H23C 0.9600 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C24' H24C 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 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
C2 Pt C1 84.6(7) . . ?
C2 Pt C3 83.3(6) . . ?
C1 Pt C3 93.8(6) . . ?
C2 Pt N 94.6(6) . . ?
C1 Pt N 171.8(5) . . ?
C3 Pt N 78.0(4) . . ?
C2 Pt S 97.5(5) . . ?
C1 Pt S 91.3(4) . . ?
C3 Pt S 174.9(3) . . ?
N Pt S 96.9(2) . . ?
C2 Pt Br 177.7(5) . . ?
C1 Pt Br 93.4(5) . . ?
C3 Pt Br 95.9(3) . . ?
N Pt Br 87.3(2) . . ?
S Pt Br 83.48(8) . . ?
C20 S C21 97.7(7) . . ?
C20 S Pt 110.5(4) . . ?
C21 S Pt 109.7(5) . . ?
C10 N C9 119.6(9) . . ?
C10 N Pt 135.0(7) . . ?
C9 N Pt 104.6(6) . . ?
Pt C1 H1 109.5 . . ?
Pt C1 H1A 109.5 . . ?
H1 C1 H1A 109.5 . . ?
Pt C1 H1B 109.5 . . ?
H1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt C2 H2 109.5 . . ?
Pt C2 H2A 109.5 . . ?
H2 C2 H2A 109.5 . . ?
Pt C2 H2B 109.5 . . ?
H2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C8 C3 C4 125.5(13) . . ?
C8 C3 Pt 110.3(8) . . ?
C4 C3 Pt 122.3(10) . . ?
C5 C4 C3 115.2(12) . . ?
C5 C4 H4 122.4 . . ?
C3 C4 H4 122.4 . . ?
C4 C5 C6 121.9(11) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 118.3(12) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C8 C7 C6 119.1(12) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C3 C8 C7 118.5(11) . . ?
C3 C8 C9 124.1(12) . . ?
C7 C8 C9 117.4(12) . . ?
C8 C9 N 110.9(10) . . ?
C8 C9 H9 109.5 . . ?
N C9 H9 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N C9 H9A 109.5 . . ?
H9 C9 H9A 108.0 . . ?
N C10 C11 126.1(10) . . ?
N C10 H10 117.0 . . ?
C11 C10 H10 117.0 . . ?
C16 C11 C12 116.0(10) . . ?
C16 C11 C10 120.6(10) . . ?
C12 C11 C10 122.1(11) . . ?
C13 C12 C11 119.7(13) . . ?
C13 C12 C17 123.5(12) . . ?
C11 C12 C17 116.7(10) . . ?
C12 C13 C14 125.0(12) . . ?
C12 C13 H13 117.5 . . ?
C14 C13 H13 117.5 . . ?
C15 C14 C13 112.7(12) . . ?
C15 C14 C18 128.1(13) . . ?
C13 C14 C18 118.6(13) . . ?
C14 C15 C16 127.8(15) . . ?
C14 C15 H15 116.1 . . ?
C16 C15 H15 116.1 . . ?
C15 C16 C11 118.1(11) . . ?
C15 C16 C19 121.4(12) . . ?
C11 C16 C19 120.4(11) . . ?
C12 C17 H17 109.5 . . ?
C12 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C18 H18 109.5 . . ?
C14 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C19 H19 109.5 . . ?
C16 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S C20 H20 109.5 . . ?
S C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
S C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S C21 H21 109.5 . . ?
S C21 H21A 109.5 . . ?
H21 C21 H21A 109.5 . . ?
S C21 H21B 109.5 . . ?
H21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C22 C24 108(3) . . ?
O1 C22 C23 121(3) . . ?
C24 C22 C23 101(3) . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C24 H24 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H23C C23' H23D 109.5 . . ?
H23C C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H24C C24' H24D 109.5 . . ?
H24C C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.477
_diffrn_reflns_theta_full        31.54
_diffrn_measured_fraction_theta_full 0.477
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.158

#===END

data_2
_database_code_CSD               176778

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H30 Cl N Pt S'
_chemical_formula_weight         559.06

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'
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   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                   16.15(2)
_cell_length_b                   11.726(6)
_cell_length_c                   23.075(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.16(8)
_cell_angle_gamma                90.00
_cell_volume                     4359(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_absorpt_coefficient_mu    6.660
_exptl_absorpt_correction_type   'phi scan mode'
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.89

_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'
_diffrn_measurement_method       '\w 2\q scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8558
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         29.97
_reflns_number_total             8307
_reflns_number_gt                6406
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 w=1/[\s^2^(Fo^2^)+(0.0494P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc
_refine_ls_number_reflns         8307
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.384447(18) 0.19014(2) 0.857004(13) 0.03644(9) Uani 1 d . . .
Cl1 Cl 0.30986(15) 0.09191(19) 0.92962(11) 0.0643(6) Uani 1 d . . .
S1 S 0.27293(13) 0.33158(17) 0.85959(9) 0.0466(5) Uani 1 d . . .
N1 N 0.4644(4) 0.2599(5) 0.9267(3) 0.0401(15) Uani 1 d . . .
C1 C 0.3224(5) 0.1058(8) 0.7927(4) 0.066(3) Uani 1 d . . .
H1 H 0.2723 0.1462 0.7810 0.079 Uiso 1 calc R . .
H1A H 0.3089 0.0309 0.8058 0.079 Uiso 1 calc R . .
H1B H 0.3562 0.0998 0.7603 0.079 Uiso 1 calc R . .
C2 C 0.4451(5) 0.2704(8) 0.7961(3) 0.054(2) Uani 1 d . . .
H2 H 0.4841 0.3232 0.8144 0.065 Uiso 1 calc R . .
H2A H 0.4060 0.3110 0.7704 0.065 Uiso 1 calc R . .
H2B H 0.4740 0.2154 0.7743 0.065 Uiso 1 calc R . .
C3 C 0.4754(4) 0.0729(6) 0.8619(3) 0.0403(18) Uani 1 d . . .
C4 C 0.4946(5) -0.0034(7) 0.8185(4) 0.051(2) Uani 1 d . . .
H4 H 0.4645 -0.0033 0.7826 0.061 Uiso 1 calc R . .
C5 C 0.5596(6) -0.0800(8) 0.8300(5) 0.071(3) Uani 1 d . . .
H5 H 0.5706 -0.1336 0.8019 0.086 Uiso 1 calc R . .
C6 C 0.6076(6) -0.0792(8) 0.8808(5) 0.078(3) Uani 1 d . . .
H6 H 0.6512 -0.1305 0.8871 0.094 Uiso 1 calc R . .
C7 C 0.5907(6) -0.0016(7) 0.9227(4) 0.060(2) Uani 1 d . . .
H7 H 0.6230 -0.0001 0.9577 0.073 Uiso 1 calc R . .
C8 C 0.5249(5) 0.0758(6) 0.9129(4) 0.049(2) Uani 1 d . . .
C9 C 0.5064(5) 0.1629(7) 0.9564(3) 0.052(2) Uani 1 d . . .
H9 H 0.4711 0.1306 0.9845 0.063 Uiso 1 calc R . .
H9A H 0.5575 0.1884 0.9771 0.063 Uiso 1 calc R . .
C10 C 0.4863(5) 0.3584(7) 0.9443(4) 0.052(2) Uani 1 d . . .
H10 H 0.5334 0.3641 0.9698 0.063 Uiso 1 calc R . .
C11 C 0.4422(5) 0.4652(6) 0.9272(4) 0.047(2) Uani 1 d . . .
C12 C 0.3743(5) 0.4913(7) 0.9538(4) 0.052(2) Uani 1 d . . .
C13 C 0.3357(6) 0.5951(7) 0.9417(4) 0.059(2) Uani 1 d . . .
H13 H 0.2867 0.6122 0.9587 0.070 Uiso 1 calc R . .
C14 C 0.3672(7) 0.6713(7) 0.9063(5) 0.066(3) Uani 1 d . . .
C15 C 0.4373(7) 0.6444(8) 0.8811(5) 0.077(3) Uani 1 d . . .
H15 H 0.4589 0.6967 0.8559 0.092 Uiso 1 calc R . .
C16 C 0.4786(6) 0.5412(7) 0.8913(4) 0.057(2) Uani 1 d . . .
C17 C 0.3397(6) 0.4068(8) 0.9968(4) 0.072(3) Uani 1 d . . .
H17 H 0.2909 0.4384 1.0120 0.087 Uiso 1 calc R . .
H17A H 0.3808 0.3927 1.0281 0.087 Uiso 1 calc R . .
H17B H 0.3257 0.3365 0.9771 0.087 Uiso 1 calc R . .
C18 C 0.3270(7) 0.7851(8) 0.8952(6) 0.103(4) Uani 1 d . . .
H18 H 0.3581 0.8279 0.8688 0.124 Uiso 1 calc R . .
H18A H 0.3258 0.8261 0.9312 0.124 Uiso 1 calc R . .
H18B H 0.2713 0.7744 0.8786 0.124 Uiso 1 calc R . .
C19 C 0.5566(6) 0.5172(8) 0.8644(4) 0.073(3) Uani 1 d . . .
H19 H 0.5709 0.5812 0.8412 0.087 Uiso 1 calc R . .
H19A H 0.5496 0.4507 0.8402 0.087 Uiso 1 calc R . .
H19B H 0.6002 0.5038 0.8941 0.087 Uiso 1 calc R . .
C20 C 0.2720(7) 0.4219(10) 0.8010(5) 0.116(5) Uani 1 d . . .
H20 H 0.3227 0.4651 0.8028 0.139 Uiso 1 calc R . .
H20A H 0.2257 0.4730 0.8018 0.139 Uiso 1 calc R . .
H20B H 0.2673 0.3782 0.7658 0.139 Uiso 1 calc R . .
C21 C 0.1759(5) 0.2649(9) 0.8457(5) 0.094(4) Uani 1 d . . .
H21 H 0.1677 0.2102 0.8756 0.112 Uiso 1 calc R . .
H21A H 0.1744 0.2270 0.8087 0.112 Uiso 1 calc R . .
H21B H 0.1328 0.3213 0.8450 0.112 Uiso 1 calc R . .
Pt2 Pt 0.413534(19) 0.67127(2) 0.640462(13) 0.03957(10) Uani 1 d . . .
Cl2 Cl 0.32808(16) 0.5761(2) 0.56460(11) 0.0708(7) Uani 1 d . . .
S2 S 0.30229(15) 0.81545(19) 0.63378(11) 0.0606(6) Uani 1 d . . .
N1A N 0.4866(4) 0.7426(6) 0.5744(3) 0.0491(17) Uani 1 d . . .
C1A C 0.3590(6) 0.5910(9) 0.7028(4) 0.071(3) Uani 1 d . . .
H1C H 0.3180 0.5393 0.6858 0.085 Uiso 1 calc R . .
H1D H 0.3327 0.6456 0.7264 0.085 Uiso 1 calc R . .
H1F H 0.3998 0.5490 0.7264 0.085 Uiso 1 calc R . .
C2A C 0.4814(5) 0.7516(8) 0.7056(3) 0.058(2) Uani 1 d . . .
H2C H 0.5193 0.8037 0.6894 0.070 Uiso 1 calc R . .
H2D H 0.5119 0.6962 0.7291 0.070 Uiso 1 calc R . .
H2F H 0.4449 0.7929 0.7291 0.070 Uiso 1 calc R . .
C3A C 0.5063(5) 0.5520(7) 0.6391(4) 0.049(2) Uani 1 d . . .
C4A C 0.5245(6) 0.4768(7) 0.6815(4) 0.063(3) Uani 1 d . . .
H4C H 0.4956 0.4764 0.7149 0.075 Uiso 1 calc R . .
C5A C 0.5877(7) 0.3992(9) 0.6743(6) 0.089(4) Uani 1 d . . .
H5C H 0.6020 0.3452 0.7028 0.107 Uiso 1 calc R . .
C6A C 0.6293(7) 0.4036(10) 0.6238(6) 0.093(4) Uani 1 d . . .
H6C H 0.6708 0.3508 0.6180 0.112 Uiso 1 calc R . .
C7A C 0.6111(6) 0.4801(9) 0.5845(5) 0.071(3) Uani 1 d . . .
H7C H 0.6418 0.4831 0.5520 0.085 Uiso 1 calc R . .
C8A C 0.5458(5) 0.5593(6) 0.5896(4) 0.047(2) Uani 1 d . . .
C9A C 0.5254(6) 0.6470(7) 0.5464(4) 0.061(2) Uani 1 d . . .
H9C H 0.4877 0.6166 0.5156 0.073 Uiso 1 calc R . .
H9D H 0.5754 0.6724 0.5294 0.073 Uiso 1 calc R . .
C10A C 0.5067(5) 0.8394(7) 0.5584(4) 0.052(2) Uani 1 d . . .
H10C H 0.5524 0.8449 0.5362 0.063 Uiso 1 calc R . .
C11A C 0.4631(6) 0.9478(7) 0.5723(4) 0.058(2) Uani 1 d . . .
C12A C 0.4994(6) 1.0269(8) 0.6116(5) 0.079(3) Uani 1 d . . .
C13A C 0.4585(6) 1.1302(8) 0.6211(5) 0.077(3) Uani 1 d . . .
H13C H 0.4819 1.1821 0.6480 0.092 Uiso 1 calc R . .
C14A C 0.3877(7) 1.1542(8) 0.5924(5) 0.079(3) Uani 1 d . . .
C15A C 0.3503(6) 1.0787(8) 0.5527(4) 0.066(3) Uani 1 d . . .
H15C H 0.3003 1.0975 0.5324 0.079 Uiso 1 calc R . .
C16A C 0.3881(5) 0.9742(7) 0.5433(4) 0.057(2) Uani 1 d . . .
C17A C 0.5818(6) 1.0036(9) 0.6427(5) 0.099(4) Uani 1 d . . .
H17C H 0.5973 1.0665 0.6678 0.119 Uiso 1 calc R . .
H17D H 0.6227 0.9940 0.6148 0.119 Uiso 1 calc R . .
H17F H 0.5787 0.9353 0.6653 0.119 Uiso 1 calc R . .
C18A C 0.3457(7) 1.2674(9) 0.6036(5) 0.098(4) Uani 1 d . . .
H18C H 0.2948 1.2729 0.5795 0.117 Uiso 1 calc R . .
H18D H 0.3818 1.3290 0.5947 0.117 Uiso 1 calc R . .
H18F H 0.3338 1.2719 0.6437 0.117 Uiso 1 calc R . .
C19A C 0.3487(6) 0.8957(8) 0.4982(4) 0.073(3) Uani 1 d . . .
H19C H 0.2970 0.9277 0.4827 0.087 Uiso 1 calc R . .
H19D H 0.3387 0.8230 0.5155 0.087 Uiso 1 calc R . .
H19F H 0.3850 0.8861 0.4674 0.087 Uiso 1 calc R . .
C20A C 0.3118(8) 0.9088(9) 0.6876(6) 0.124(5) Uani 1 d . . .
H20C H 0.3628 0.9501 0.6857 0.149 Uiso 1 calc R . .
H20D H 0.3121 0.8693 0.7240 0.149 Uiso 1 calc R . .
H20F H 0.2660 0.9611 0.6842 0.149 Uiso 1 calc R . .
C21A C 0.2047(6) 0.7457(12) 0.6434(6) 0.125(5) Uani 1 d . . .
H21C H 0.1943 0.6894 0.6136 0.151 Uiso 1 calc R . .
H21D H 0.1609 0.8012 0.6410 0.151 Uiso 1 calc R . .
H21F H 0.2071 0.7095 0.6808 0.151 Uiso 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
Pt1 0.03075(16) 0.03235(15) 0.04522(19) -0.00302(13) -0.00416(13) -0.00606(13)
Cl1 0.0582(15) 0.0511(13) 0.0842(17) 0.0148(12) 0.0102(13) -0.0114(11)
S1 0.0376(11) 0.0477(12) 0.0539(13) -0.0029(10) -0.0003(9) -0.0028(10)
N1 0.036(4) 0.037(3) 0.046(4) -0.002(3) -0.004(3) 0.002(3)
C1 0.051(6) 0.059(6) 0.084(7) -0.022(5) -0.023(5) 0.002(5)
C2 0.042(5) 0.073(6) 0.046(5) 0.005(4) -0.007(4) 0.006(5)
C3 0.029(4) 0.042(4) 0.048(5) -0.008(4) -0.008(3) -0.004(3)
C4 0.038(5) 0.052(5) 0.062(6) -0.014(4) -0.005(4) -0.010(4)
C5 0.036(5) 0.057(6) 0.118(9) -0.036(6) -0.015(5) 0.003(5)
C6 0.058(7) 0.048(6) 0.125(9) -0.015(6) -0.022(6) 0.009(5)
C7 0.058(6) 0.046(5) 0.076(7) 0.013(5) -0.006(5) 0.004(5)
C8 0.044(5) 0.035(4) 0.063(6) 0.001(4) -0.018(4) -0.007(4)
C9 0.053(5) 0.054(5) 0.047(5) 0.006(4) -0.016(4) 0.002(4)
C10 0.043(5) 0.041(5) 0.069(6) -0.017(4) -0.024(4) 0.000(4)
C11 0.047(5) 0.035(4) 0.058(5) -0.002(4) -0.006(4) -0.004(4)
C12 0.037(5) 0.052(5) 0.066(6) -0.031(4) -0.007(4) -0.016(4)
C13 0.054(6) 0.041(5) 0.077(7) -0.025(5) -0.022(5) 0.009(4)
C14 0.064(7) 0.029(5) 0.102(8) -0.015(5) -0.026(6) -0.004(4)
C15 0.099(9) 0.044(6) 0.087(8) -0.010(5) 0.009(7) -0.018(6)
C16 0.051(6) 0.041(5) 0.076(6) -0.020(5) -0.015(5) -0.004(4)
C17 0.090(8) 0.070(7) 0.057(6) -0.008(5) 0.008(5) -0.005(6)
C18 0.059(7) 0.039(5) 0.209(14) 0.015(7) -0.011(8) 0.014(5)
C19 0.074(7) 0.064(6) 0.083(7) -0.015(5) 0.023(6) -0.004(6)
C20 0.080(9) 0.122(10) 0.150(11) 0.092(9) 0.030(8) 0.052(8)
C21 0.023(5) 0.068(7) 0.189(12) -0.012(8) -0.003(6) -0.006(5)
Pt2 0.03939(19) 0.03276(16) 0.0451(2) -0.00124(13) -0.00706(14) -0.00822(13)
Cl2 0.0750(18) 0.0529(14) 0.0792(17) -0.0089(12) -0.0312(13) -0.0204(12)
S2 0.0528(15) 0.0494(13) 0.0801(17) 0.0040(12) 0.0078(12) -0.0016(11)
N1A 0.048(4) 0.058(5) 0.041(4) 0.010(3) 0.000(3) 0.003(4)
C1A 0.065(7) 0.097(8) 0.051(6) 0.006(5) -0.006(5) 0.016(6)
C2A 0.060(6) 0.059(6) 0.054(5) -0.014(4) -0.011(4) 0.006(5)
C3A 0.041(5) 0.037(4) 0.066(6) -0.010(4) -0.024(4) 0.014(4)
C4A 0.075(7) 0.048(5) 0.064(6) 0.007(5) -0.007(5) -0.010(5)
C5A 0.067(8) 0.060(7) 0.130(11) 0.017(7) -0.055(7) 0.016(6)
C6A 0.075(9) 0.072(8) 0.128(11) 0.000(8) -0.023(8) 0.036(7)
C7A 0.057(7) 0.072(7) 0.083(7) -0.015(6) -0.003(5) 0.020(6)
C8A 0.048(5) 0.031(4) 0.059(5) -0.015(4) -0.009(4) 0.019(4)
C9A 0.067(6) 0.053(5) 0.064(6) -0.009(5) 0.007(5) 0.009(5)
C10A 0.037(5) 0.046(5) 0.075(6) 0.022(4) 0.012(4) -0.011(4)
C11A 0.053(6) 0.036(5) 0.085(7) 0.016(5) 0.004(5) 0.008(4)
C12A 0.054(7) 0.047(6) 0.128(9) 0.001(6) -0.037(6) -0.016(5)
C13A 0.056(7) 0.038(5) 0.131(9) -0.011(6) -0.028(6) 0.000(5)
C14A 0.075(8) 0.039(5) 0.121(9) 0.018(6) -0.005(7) 0.007(5)
C15A 0.039(5) 0.054(6) 0.102(8) 0.038(5) -0.009(5) 0.001(5)
C16A 0.036(5) 0.042(5) 0.091(7) 0.018(5) -0.016(5) -0.010(4)
C17A 0.047(6) 0.071(7) 0.171(12) 0.015(7) -0.052(7) -0.013(6)
C18A 0.096(9) 0.055(7) 0.140(11) 0.003(7) -0.006(8) 0.017(7)
C19A 0.079(7) 0.057(6) 0.077(7) 0.016(5) -0.031(5) -0.007(5)
C20A 0.096(10) 0.063(8) 0.207(15) -0.042(9) -0.037(9) 0.017(7)
C21A 0.034(6) 0.123(11) 0.216(15) -0.039(11) -0.011(8) 0.007(7)

_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
Pt1 C1 1.992(8) . ?
Pt1 C2 2.005(8) . ?
Pt1 C3 2.009(8) . ?
Pt1 N1 2.150(6) . ?
Pt1 Cl1 2.425(3) . ?
Pt1 S1 2.453(3) . ?
S1 C20 1.716(9) . ?
S1 C21 1.760(9) . ?
N1 C10 1.266(9) . ?
N1 C9 1.469(9) . ?
C1 H1 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C2 H2 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 C8 1.375(10) . ?
C3 C4 1.393(10) . ?
C4 C5 1.393(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.358(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.369(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.403(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.478(11) . ?
C9 H9 0.9700 . ?
C9 H9A 0.9700 . ?
C10 C11 1.480(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.332(11) . ?
C11 C16 1.377(11) . ?
C12 C13 1.387(11) . ?
C12 C17 1.536(11) . ?
C13 C14 1.336(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.348(13) . ?
C14 C18 1.499(12) . ?
C15 C16 1.394(13) . ?
C15 H15 0.9300 . ?
C16 C19 1.473(12) . ?
C17 H17 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C18 H18 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C19 H19 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C20 H20 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C21 H21 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
Pt2 C1A 1.978(9) . ?
Pt2 C2A 2.027(8) . ?
Pt2 C3A 2.051(8) . ?
Pt2 N1A 2.162(7) . ?
Pt2 Cl2 2.422(3) . ?
Pt2 S2 2.464(3) . ?
S2 C20A 1.653(11) . ?
S2 C21A 1.803(11) . ?
N1A C10A 1.243(9) . ?
N1A C9A 1.458(10) . ?
C1A H1C 0.9600 . ?
C1A H1D 0.9600 . ?
C1A H1F 0.9600 . ?
C2A H2C 0.9600 . ?
C2A H2D 0.9600 . ?
C2A H2F 0.9600 . ?
C3A C4A 1.334(11) . ?
C3A C8A 1.351(11) . ?
C4A C5A 1.388(13) . ?
C4A H4C 0.9300 . ?
C5A C6A 1.388(15) . ?
C5A H5C 0.9300 . ?
C6A C7A 1.293(13) . ?
C6A H6C 0.9300 . ?
C7A C8A 1.417(11) . ?
C7A H7C 0.9300 . ?
C8A C9A 1.452(11) . ?
C9A H9C 0.9700 . ?
C9A H9D 0.9700 . ?
C10A C11A 1.499(11) . ?
C10A H10C 0.9300 . ?
C11A C16A 1.375(12) . ?
C11A C12A 1.397(12) . ?
C12A C13A 1.404(13) . ?
C12A C17A 1.491(12) . ?
C13A C14A 1.309(13) . ?
C13A H13C 0.9300 . ?
C14A C15A 1.382(14) . ?
C14A C18A 1.523(13) . ?
C15A C16A 1.393(12) . ?
C15A H15C 0.9300 . ?
C16A C19A 1.497(11) . ?
C17A H17C 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19C 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21C 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21F 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 Pt1 C2 87.4(4) . . ?
C1 Pt1 C3 91.6(3) . . ?
C2 Pt1 C3 88.1(3) . . ?
C1 Pt1 N1 171.3(3) . . ?
C2 Pt1 N1 92.8(3) . . ?
C3 Pt1 N1 79.7(3) . . ?
C1 Pt1 Cl1 91.8(3) . . ?
C2 Pt1 Cl1 179.2(2) . . ?
C3 Pt1 Cl1 92.0(2) . . ?
N1 Pt1 Cl1 88.02(18) . . ?
C1 Pt1 S1 91.3(3) . . ?
C2 Pt1 S1 95.5(3) . . ?
C3 Pt1 S1 175.4(2) . . ?
N1 Pt1 S1 97.28(18) . . ?
Cl1 Pt1 S1 84.36(10) . . ?
C20 S1 C21 100.0(6) . . ?
C20 S1 Pt1 111.2(4) . . ?
C21 S1 Pt1 109.9(4) . . ?
C10 N1 C9 116.6(7) . . ?
C10 N1 Pt1 136.6(6) . . ?
C9 N1 Pt1 106.7(5) . . ?
Pt1 C1 H1 109.5 . . ?
Pt1 C1 H1A 109.5 . . ?
H1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C2 H2 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
H2 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C8 C3 C4 119.0(7) . . ?
C8 C3 Pt1 114.1(6) . . ?
C4 C3 Pt1 126.8(6) . . ?
C5 C4 C3 118.8(8) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 122.3(9) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 118.9(10) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 120.3(9) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 120.5(8) . . ?
C3 C8 C9 117.8(7) . . ?
C7 C8 C9 121.7(8) . . ?
N1 C9 C8 109.1(6) . . ?
N1 C9 H9 109.9 . . ?
C8 C9 H9 109.9 . . ?
N1 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
H9 C9 H9A 108.3 . . ?
N1 C10 C11 124.6(7) . . ?
N1 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
C12 C11 C16 122.0(8) . . ?
C12 C11 C10 117.9(8) . . ?
C16 C11 C10 119.3(8) . . ?
C11 C12 C13 118.9(9) . . ?
C11 C12 C17 120.0(8) . . ?
C13 C12 C17 121.1(8) . . ?
C14 C13 C12 121.5(9) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 118.6(9) . . ?
C13 C14 C18 121.3(10) . . ?
C15 C14 C18 120.1(10) . . ?
C14 C15 C16 122.4(10) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C15 116.4(9) . . ?
C11 C16 C19 123.1(8) . . ?
C15 C16 C19 120.5(9) . . ?
C12 C17 H17 109.5 . . ?
C12 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C18 H18 109.5 . . ?
C14 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C19 H19 109.5 . . ?
C16 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S1 C20 H20 109.5 . . ?
S1 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S1 C21 H21 109.5 . . ?
S1 C21 H21A 109.5 . . ?
H21 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
H21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C1A Pt2 C2A 85.8(4) . . ?
C1A Pt2 C3A 92.9(4) . . ?
C2A Pt2 C3A 88.4(3) . . ?
C1A Pt2 N1A 172.3(3) . . ?
C2A Pt2 N1A 92.8(3) . . ?
C3A Pt2 N1A 79.4(3) . . ?
C1A Pt2 Cl2 92.6(3) . . ?
C2A Pt2 Cl2 177.9(3) . . ?
C3A Pt2 Cl2 93.1(2) . . ?
N1A Pt2 Cl2 88.9(2) . . ?
C1A Pt2 S2 90.6(3) . . ?
C2A Pt2 S2 94.6(3) . . ?
C3A Pt2 S2 175.5(3) . . ?
N1A Pt2 S2 97.1(2) . . ?
Cl2 Pt2 S2 84.03(11) . . ?
C20A S2 C21A 104.0(6) . . ?
C20A S2 Pt2 112.3(4) . . ?
C21A S2 Pt2 108.7(4) . . ?
C10A N1A C9A 116.1(7) . . ?
C10A N1A Pt2 136.9(6) . . ?
C9A N1A Pt2 106.8(5) . . ?
Pt2 C1A H1C 109.5 . . ?
Pt2 C1A H1D 109.5 . . ?
H1C C1A H1D 109.5 . . ?
Pt2 C1A H1F 109.5 . . ?
H1C C1A H1F 109.5 . . ?
H1D C1A H1F 109.5 . . ?
Pt2 C2A H2C 109.5 . . ?
Pt2 C2A H2D 109.5 . . ?
H2C C2A H2D 109.5 . . ?
Pt2 C2A H2F 109.5 . . ?
H2C C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
C4A C3A C8A 124.7(8) . . ?
C4A C3A Pt2 124.2(8) . . ?
C8A C3A Pt2 111.1(6) . . ?
C3A C4A C5A 118.1(10) . . ?
C3A C4A H4C 121.0 . . ?
C5A C4A H4C 121.0 . . ?
C6A C5A C4A 118.8(10) . . ?
C6A C5A H5C 120.6 . . ?
C4A C5A H5C 120.6 . . ?
C7A C6A C5A 121.0(11) . . ?
C7A C6A H6C 119.5 . . ?
C5A C6A H6C 119.5 . . ?
C6A C7A C8A 122.0(10) . . ?
C6A C7A H7C 119.0 . . ?
C8A C7A H7C 119.0 . . ?
C3A C8A C7A 115.4(8) . . ?
C3A C8A C9A 121.8(7) . . ?
C7A C8A C9A 122.7(9) . . ?
C8A C9A N1A 108.9(7) . . ?
C8A C9A H9C 109.9 . . ?
N1A C9A H9C 109.9 . . ?
C8A C9A H9D 109.9 . . ?
N1A C9A H9D 109.9 . . ?
H9C C9A H9D 108.3 . . ?
N1A C10A C11A 125.0(8) . . ?
N1A C10A H10C 117.5 . . ?
C11A C10A H10C 117.5 . . ?
C16A C11A C12A 118.6(8) . . ?
C16A C11A C10A 119.9(9) . . ?
C12A C11A C10A 121.3(9) . . ?
C11A C12A C13A 119.6(9) . . ?
C11A C12A C17A 120.6(10) . . ?
C13A C12A C17A 119.8(9) . . ?
C14A C13A C12A 120.6(10) . . ?
C14A C13A H13C 119.7 . . ?
C12A C13A H13C 119.7 . . ?
C13A C14A C15A 121.5(10) . . ?
C13A C14A C18A 119.1(11) . . ?
C15A C14A C18A 119.5(10) . . ?
C14A C15A C16A 119.4(9) . . ?
C14A C15A H15C 120.3 . . ?
C16A C15A H15C 120.3 . . ?
C11A C16A C15A 120.2(9) . . ?
C11A C16A C19A 121.0(8) . . ?
C15A C16A C19A 118.7(8) . . ?
C12A C17A H17C 109.5 . . ?
C12A C17A H17D 109.5 . . ?
H17C C17A H17D 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17C C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
C14A C18A H18C 109.5 . . ?
C14A C18A H18D 109.5 . . ?
H18C C18A H18D 109.5 . . ?
C14A C18A H18F 109.5 . . ?
H18C C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
C16A C19A H19C 109.5 . . ?
C16A C19A H19D 109.5 . . ?
H19C C19A H19D 109.5 . . ?
C16A C19A H19F 109.5 . . ?
H19C C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
S2 C20A H20C 109.5 . . ?
S2 C20A H20D 109.5 . . ?
H20C C20A H20D 109.5 . . ?
S2 C20A H20F 109.5 . . ?
H20C C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
S2 C21A H21C 109.5 . . ?
S2 C21A H21D 109.5 . . ?
H21C C21A H21D 109.5 . . ?
S2 C21A H21F 109.5 . . ?
H21C C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.623
_diffrn_reflns_theta_full        29.97
_diffrn_measured_fraction_theta_full 0.623
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.174