# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       yongchen@hkucc.hku.hk
_publ_author_name                'Chi-Ming Che'

data_cheny31
_database_code_depnum_ccdc_archive 'CCDC 817890'
#TrackingRef 'cheny31.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22 Cl2 N4 O3 Pt'
_chemical_formula_weight         656.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   6.7618(2)
_cell_length_b                   24.1817(7)
_cell_length_c                   13.4445(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2198.33(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    14.461
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10564
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         65.40
_reflns_number_total             1872
_reflns_number_gt                1606
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+18.8103P] 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_number_reflns         1872
_refine_ls_number_parameters     155
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.190
_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
Pt1 Pt 0.07305(8) 0.2500 -0.71170(3) 0.01577(17) Uani 1 2 d S . .
O1 O 0.0643(9) 0.3089(2) -0.6017(4) 0.0200(13) Uani 1 1 d . . .
N1 N 0.1344(10) 0.3609(2) -0.7988(5) 0.0173(15) Uani 1 1 d . . .
N2 N 0.0764(11) 0.2998(2) -0.9110(4) 0.0156(14) Uani 1 1 d . . .
C1 C 0.1193(12) 0.3619(3) -0.6136(6) 0.0188(19) Uani 1 1 d . . .
C2 C 0.1360(13) 0.3941(3) -0.5277(6) 0.0202(19) Uani 1 1 d . . .
H2A H 0.1096 0.3774 -0.4651 0.024 Uiso 1 1 calc R . .
C3 C 0.1890(14) 0.4489(3) -0.5301(6) 0.027(2) Uani 1 1 d . . .
H3A H 0.1955 0.4692 -0.4698 0.033 Uiso 1 1 calc R . .
C4 C 0.2329(14) 0.4748(3) -0.6189(6) 0.025(2) Uani 1 1 d . . .
C5 C 0.2190(13) 0.4439(3) -0.7032(6) 0.0221(19) Uani 1 1 d . . .
H5A H 0.2512 0.4611 -0.7647 0.027 Uiso 1 1 calc R . .
C6 C 0.1600(12) 0.3884(3) -0.7049(6) 0.0185(17) Uani 1 1 d . . .
C7 C 0.3040(16) 0.5342(3) -0.6236(7) 0.036(2) Uani 1 1 d . . .
H7A H 0.3389 0.5435 -0.6923 0.054 Uiso 1 1 calc R . .
H7B H 0.4205 0.5386 -0.5809 0.054 Uiso 1 1 calc R . .
H7C H 0.1987 0.5589 -0.6005 0.054 Uiso 1 1 calc R . .
C8 C 0.1443(14) 0.3866(3) -0.8908(6) 0.024(2) Uani 1 1 d . . .
H8A H 0.1719 0.4246 -0.9022 0.029 Uiso 1 1 calc R . .
C9 C 0.1083(13) 0.3488(3) -0.9606(6) 0.020(2) Uani 1 1 d . . .
H9A H 0.1053 0.3545 -1.0305 0.024 Uiso 1 1 calc R . .
C10 C 0.0934(13) 0.3072(3) -0.8115(6) 0.0216(19) Uani 1 1 d . . .
C11 C -0.004(2) 0.2500 -0.9591(8) 0.024(3) Uani 1 2 d S . .
H11A H -0.1497 0.2500 -0.9539 0.029 Uiso 1 2 calc SR . .
H11B H 0.0321 0.2500 -1.0305 0.029 Uiso 1 2 calc SR . .
O1W O -0.0675(13) 0.2500 -0.4413(3) 0.031(2) Uani 1 2 d SD . .
H1WA H -0.0285 0.2764 -0.4796 0.047 Uiso 1 1 d D . .
Cl1 Cl -0.0582(7) 0.33439(12) -0.22405(19) 0.0803(12) Uani 1 1 d . . .
C1S C 0.193(3) 0.29263(6) -0.2571(6) 0.040(5) Uani 0.50 1 d PD . .
H1SA H 0.1529 0.2730 -0.3158 0.049 Uiso 0.50 1 d PD . .
H1SB H 0.2339 0.2692 -0.2033 0.049 Uiso 0.50 1 d PD . .

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 0.0172(3) 0.0128(2) 0.0173(2) 0.000 0.0005(3) 0.000
O1 0.024(4) 0.016(2) 0.020(3) 0.000(2) -0.001(3) 0.002(3)
N1 0.016(4) 0.012(3) 0.023(3) 0.000(3) 0.005(3) 0.001(3)
N2 0.014(4) 0.013(3) 0.020(3) -0.001(2) -0.004(3) 0.000(3)
C1 0.005(5) 0.020(4) 0.031(5) 0.001(3) 0.000(4) -0.001(3)
C2 0.014(5) 0.024(4) 0.023(4) -0.005(3) -0.001(4) 0.008(4)
C3 0.020(6) 0.028(4) 0.033(5) -0.015(4) 0.000(4) -0.001(4)
C4 0.018(5) 0.016(4) 0.041(5) -0.004(3) 0.002(4) -0.003(4)
C5 0.021(5) 0.017(4) 0.028(4) 0.002(3) -0.001(4) 0.000(4)
C6 0.010(5) 0.017(4) 0.028(4) -0.004(3) -0.001(4) 0.007(3)
C7 0.034(7) 0.022(4) 0.053(6) -0.013(4) 0.003(6) -0.007(4)
C8 0.029(6) 0.015(4) 0.028(5) 0.007(3) 0.000(4) -0.003(4)
C9 0.022(6) 0.019(4) 0.019(4) 0.006(3) 0.003(4) -0.005(4)
C10 0.011(5) 0.023(4) 0.031(5) -0.009(3) -0.005(4) 0.007(4)
C11 0.031(8) 0.028(6) 0.014(6) 0.000 -0.005(5) 0.000
O1W 0.033(6) 0.032(4) 0.029(4) 0.000 0.010(5) 0.000
Cl1 0.145(4) 0.0574(16) 0.0385(16) -0.0076(12) -0.016(2) -0.023(2)
C1S 0.062(17) 0.037(9) 0.023(9) 0.002(8) -0.005(10) 0.004(11)

_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 C10 1.933(8) 7_565 ?
Pt1 C10 1.933(8) . ?
Pt1 O1 2.053(5) 7_565 ?
Pt1 O1 2.053(5) . ?
O1 C1 1.345(9) . ?
N1 C10 1.339(10) . ?
N1 C8 1.385(10) . ?
N1 C6 1.436(10) . ?
N2 C10 1.355(10) . ?
N2 C9 1.376(9) . ?
N2 C11 1.469(9) . ?
C1 C2 1.398(11) . ?
C1 C6 1.412(11) . ?
C2 C3 1.372(11) . ?
C3 C4 1.381(12) . ?
C4 C5 1.361(11) . ?
C4 C7 1.515(10) . ?
C5 C6 1.402(10) . ?
C8 C9 1.333(11) . ?
C11 N2 1.469(9) 7_565 ?
Cl1 C1S 1.98(2) 6 ?
Cl1 C1S 2.03(2) . ?
C1S Cl1 1.98(2) 6_655 ?

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
C10 Pt1 C10 91.5(4) 7_565 . ?
C10 Pt1 O1 90.3(3) 7_565 7_565 ?
C10 Pt1 O1 176.9(3) . 7_565 ?
C10 Pt1 O1 176.9(3) 7_565 . ?
C10 Pt1 O1 90.3(3) . . ?
O1 Pt1 O1 87.8(3) 7_565 . ?
C1 O1 Pt1 124.6(5) . . ?
C10 N1 C8 109.3(7) . . ?
C10 N1 C6 125.8(6) . . ?
C8 N1 C6 124.9(6) . . ?
C10 N2 C9 110.5(6) . . ?
C10 N2 C11 125.1(7) . . ?
C9 N2 C11 123.4(7) . . ?
O1 C1 C2 117.1(7) . . ?
O1 C1 C6 126.1(7) . . ?
C2 C1 C6 116.8(7) . . ?
C3 C2 C1 122.6(8) . . ?
C2 C3 C4 121.1(8) . . ?
C5 C4 C3 117.1(7) . . ?
C5 C4 C7 120.5(8) . . ?
C3 C4 C7 122.4(8) . . ?
C4 C5 C6 124.0(8) . . ?
C5 C6 C1 118.4(7) . . ?
C5 C6 N1 119.4(7) . . ?
C1 C6 N1 122.1(6) . . ?
C9 C8 N1 108.2(7) . . ?
C8 C9 N2 106.2(7) . . ?
N1 C10 N2 105.8(7) . . ?
N1 C10 Pt1 128.4(6) . . ?
N2 C10 Pt1 125.7(6) . . ?
N2 C11 N2 110.0(9) 7_565 . ?
C1S Cl1 C1S 115.50(16) 6 . ?
Cl1 C1S Cl1 119.13(16) 6_655 . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        65.40
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.364
_refine_diff_density_min         -2.386
_refine_diff_density_rms         0.182