# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
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data_00540
_database_code_depnum_ccdc_archive 'CCDC 896699'
#TrackingRef 'web_deposit_cif_file_0_JosefinaPerles_1345119609.structures.cif'
_chemical_name_systematic        ?
_chemical_name_common            MM43
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H22 Cl4 N P Pt'
_chemical_formula_iupac          ?
_chemical_formula_weight         656.26
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.0349(8)
_cell_length_b                   9.8658(9)
_cell_length_c                   14.1981(13)
_cell_angle_alpha                72.771(5)
_cell_angle_beta                 75.680(4)
_cell_angle_gamma                71.733(4)
_cell_volume                     1131.09(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.6223
_cell_measurement_theta_max      26.5246
_cell_measurement_temperature    100.(2)
_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    6.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.55
_exptl_special_details           
;
;
_diffrn_ambient_temperature      100.(2)
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            30087
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_full        26.83
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_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.
;
_reflns_number_total             4662
_reflns_number_gt                4337
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.1264
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_number_reflns         4662
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.8847P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.366
_refine_diff_density_min         -3.017
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
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'
P P 0.1023 0.0942 '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'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2722(7) 0.5516(6) 0.1916(5) 0.0189(12) Uani d . 1 . .
C C2 0.3152(7) 0.6049(7) 0.2587(5) 0.0228(13) Uani d . 1 . .
H H2 0.3389 0.5421 0.3212 0.027 Uiso calc R 1 . .
C C3 0.3232(7) 0.7501(7) 0.2342(5) 0.0258(14) Uani d . 1 . .
H H3 0.3518 0.7865 0.2801 0.031 Uiso calc R 1 . .
C C4 0.2896(8) 0.8421(7) 0.1423(6) 0.0293(15) Uani d . 1 . .
H H4 0.2949 0.9413 0.1257 0.035 Uiso calc R 1 . .
C C5 0.2488(9) 0.7893(8) 0.0755(6) 0.0336(17) Uani d . 1 . .
H H5 0.227 0.852 0.0126 0.04 Uiso calc R 1 . .
C C6 0.2391(8) 0.6439(8) 0.0995(6) 0.0274(15) Uani d . 1 . .
H H6 0.2101 0.6082 0.0533 0.033 Uiso calc R 1 . .
C C7 0.2157(7) 0.3221(7) 0.1228(4) 0.0189(12) Uani d . 1 . .
C C8 0.3218(7) 0.3406(8) 0.0323(5) 0.0271(14) Uani d . 1 . .
H H8 0.4077 0.3804 0.0262 0.033 Uiso calc R 1 . .
C C9 0.3013(9) 0.3008(9) -0.0479(5) 0.0375(19) Uani d . 1 . .
H H9 0.3718 0.3159 -0.1097 0.045 Uiso calc R 1 . .
C C10 0.1810(10) 0.2401(9) -0.0394(5) 0.0351(18) Uani d . 1 . .
H H10 0.1683 0.2134 -0.0954 0.042 Uiso calc R 1 . .
C C11 0.0783(9) 0.2171(8) 0.0489(5) 0.0294(15) Uani d . 1 . .
H H11 -0.0037 0.1726 0.0544 0.035 Uiso calc R 1 . .
C C12 0.0936(8) 0.2587(7) 0.1306(5) 0.0227(13) Uani d . 1 . .
H H12 0.0213 0.2441 0.1916 0.027 Uiso calc R 1 . .
C C13 0.0584(7) 0.3883(7) 0.3141(5) 0.0181(12) Uani d . 1 . .
C C14 -0.0766(7) 0.4687(7) 0.2715(5) 0.0232(13) Uani d . 1 . .
H H14 -0.0667 0.5082 0.2013 0.028 Uiso calc R 1 . .
C C15 -0.2262(7) 0.4914(8) 0.3319(6) 0.0308(15) Uani d . 1 . .
H H15 -0.3178 0.5451 0.3027 0.037 Uiso calc R 1 . .
C C16 -0.2395(7) 0.4353(8) 0.4340(5) 0.0255(14) Uani d . 1 . .
H H16 -0.3409 0.4495 0.475 0.031 Uiso calc R 1 . .
C C17 -0.1072(8) 0.3590(9) 0.4771(6) 0.0324(17) Uani d . 1 . .
H H17 -0.1179 0.3229 0.5477 0.039 Uiso calc R 1 . .
C C18 0.0423(7) 0.3343(8) 0.4180(5) 0.0248(14) Uani d . 1 . .
H H18 0.1331 0.2809 0.4481 0.03 Uiso calc R 1 . .
Cl Cl1 0.42799(18) 0.28238(18) 0.43311(12) 0.0219(3) Uani d . 1 . .
Cl Cl2 0.30493(19) 0.02570(18) 0.38846(11) 0.0214(3) Uani d . 1 . .
Cl Cl3 0.52464(19) 0.05843(17) 0.17163(11) 0.0221(3) Uani d . 1 . .
Cl Cl4 0.63043(18) 0.32755(17) 0.19970(12) 0.0220(3) Uani d . 1 . .
N N1 0.6499(6) 0.0171(6) 0.3631(4) 0.0231(12) Uani d . 1 . .
P P1 0.24809(18) 0.36460(18) 0.23069(12) 0.0158(3) Uani d . 1 . .
Pt Pt1 0.46177(2) 0.18404(2) 0.29639(13) 0.01436(12) Uani d . 1 . .
C C20 0.8631(9) -0.1786(8) 0.3012(5) 0.0281(15) Uani d . 1 . .
H H20A 0.8604 -0.2408 0.3694 0.042 Uiso calc R 1 . .
H H20B 0.9703 -0.2028 0.2631 0.042 Uiso calc R 1 . .
H H20C 0.7891 -0.1959 0.2686 0.042 Uiso calc R 1 . .
C C19 0.8157(8) -0.0186(8) 0.3049(5) 0.0226(14) Uani d . 1 . .
H H19 0.8157 0.0433 0.235 0.027 Uiso calc R 1 . .
C C21 0.9257(8) 0.0194(8) 0.3520(5) 0.0289(15) Uani d . 1 . .
H H21A 0.8852 0.1222 0.3564 0.043 Uiso calc R 1 . .
H H21B 1.0312 0.005 0.3108 0.043 Uiso calc R 1 . .
H H21C 0.9319 -0.0446 0.4192 0.043 Uiso calc R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.014(3) 0.015(3) 0.023(3) -0.002(2) 0.002(2) -0.002(2)
C2 0.023(3) 0.020(3) 0.024(3) -0.004(2) -0.002(2) -0.006(3)
C3 0.021(3) 0.023(3) 0.034(3) -0.002(2) 0.002(3) -0.017(3)
C4 0.020(3) 0.018(3) 0.047(4) -0.007(2) -0.004(3) -0.002(3)
C5 0.028(4) 0.026(4) 0.040(4) -0.010(3) -0.011(3) 0.010(3)
C6 0.019(3) 0.027(4) 0.033(4) -0.008(3) -0.007(3) 0.002(3)
C7 0.023(3) 0.021(3) 0.011(3) 0.000(2) -0.007(2) -0.006(2)
C8 0.019(3) 0.037(4) 0.020(3) 0.000(3) -0.004(2) -0.007(3)
C9 0.026(4) 0.053(5) 0.020(3) 0.010(3) 0.000(3) -0.013(3)
C10 0.046(4) 0.031(4) 0.025(4) 0.008(3) -0.021(3) -0.010(3)
C11 0.042(4) 0.022(3) 0.029(4) -0.005(3) -0.020(3) -0.006(3)
C12 0.033(3) 0.016(3) 0.020(3) -0.004(2) -0.011(3) -0.003(2)
C13 0.014(3) 0.018(3) 0.026(3) -0.003(2) -0.002(2) -0.014(3)
C14 0.019(3) 0.020(3) 0.028(3) -0.001(2) -0.004(3) -0.006(3)
C15 0.015(3) 0.029(4) 0.047(4) 0.000(3) -0.010(3) -0.008(3)
C16 0.013(3) 0.036(4) 0.027(3) -0.005(3) 0.002(2) -0.014(3)
C17 0.020(3) 0.042(4) 0.029(4) -0.005(3) 0.000(3) -0.006(3)
C18 0.019(3) 0.034(4) 0.017(3) -0.002(3) 0.000(2) -0.007(3)
Cl1 0.0232(7) 0.0231(8) 0.0212(7) -0.0059(6) -0.0054(6) -0.0068(6)
Cl2 0.0236(7) 0.0236(8) 0.0185(7) -0.0118(6) -0.0036(6) -0.0012(6)
Cl3 0.0255(7) 0.0215(8) 0.0191(7) -0.0041(6) -0.0054(6) -0.0053(6)
Cl4 0.0178(7) 0.0203(8) 0.0267(8) -0.0081(6) -0.0023(6) -0.0017(6)
N1 0.016(3) 0.027(3) 0.018(3) 0.001(2) -0.006(2) 0.001(2)
P1 0.0144(7) 0.0165(8) 0.0155(7) -0.0034(6) -0.0037(6) -0.0019(6)
Pt1 0.01356(16) 0.01573(17) 0.01377(16) -0.00441(10) -0.00315(10) -0.00216(10)
C20 0.030(4) 0.027(4) 0.026(3) -0.004(3) -0.002(3) -0.010(3)
C19 0.014(3) 0.030(4) 0.018(3) -0.004(3) 0.000(2) -0.001(3)
C21 0.027(3) 0.036(4) 0.025(3) -0.015(3) -0.003(3) -0.002(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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.394(9) ?
C1 C2 . 1.395(9) ?
C1 P1 . 1.829(6) ?
C2 C3 . 1.391(9) ?
C3 C4 . 1.393(10) ?
C4 C5 . 1.375(11) ?
C5 C6 . 1.398(11) ?
C7 C12 . 1.397(9) ?
C7 C8 . 1.402(8) ?
C7 P1 . 1.813(6) ?
C8 C9 . 1.377(10) ?
C9 C10 . 1.363(13) ?
C10 C11 . 1.368(11) ?
C11 C12 . 1.389(9) ?
C13 C14 . 1.399(9) ?
C13 C18 . 1.399(9) ?
C13 P1 . 1.818(6) ?
C14 C15 . 1.401(9) ?
C15 C16 . 1.380(10) ?
C16 C17 . 1.376(10) ?
C17 C18 . 1.394(9) ?
Cl1 Pt1 . 2.3322(15) ?
Cl2 Pt1 . 2.3278(15) ?
Cl3 Pt1 . 2.3146(15) ?
Cl4 Pt1 . 2.3190(15) ?
N1 C19 . 1.509(8) ?
N1 Pt1 . 2.148(5) ?
P1 Pt1 . 2.3497(16) ?
C20 C19 . 1.515(10) ?
C19 C21 . 1.511(10) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 119.7(6) ?
C6 C1 P1 . . 121.6(5) ?
C2 C1 P1 . . 118.5(5) ?
C3 C2 C1 . . 120.0(6) ?
C2 C3 C4 . . 120.1(6) ?
C5 C4 C3 . . 120.0(6) ?
C4 C5 C6 . . 120.5(7) ?
C1 C6 C5 . . 119.7(7) ?
C12 C7 C8 . . 118.8(6) ?
C12 C7 P1 . . 120.8(5) ?
C8 C7 P1 . . 120.1(5) ?
C9 C8 C7 . . 119.9(7) ?
C10 C9 C8 . . 120.6(7) ?
C9 C10 C11 . . 120.7(7) ?
C10 C11 C12 . . 120.1(7) ?
C11 C12 C7 . . 119.8(6) ?
C14 C13 C18 . . 119.1(6) ?
C14 C13 P1 . . 117.6(5) ?
C18 C13 P1 . . 123.2(5) ?
C13 C14 C15 . . 120.4(6) ?
C16 C15 C14 . . 119.5(6) ?
C17 C16 C15 . . 120.7(6) ?
C16 C17 C18 . . 120.5(7) ?
C17 C18 C13 . . 119.8(6) ?
C19 N1 Pt1 . . 121.4(4) ?
C7 P1 C13 . . 105.8(3) ?
C7 P1 C1 . . 107.4(3) ?
C13 P1 C1 . . 101.6(3) ?
C7 P1 Pt1 . . 109.8(2) ?
C13 P1 Pt1 . . 116.6(2) ?
C1 P1 Pt1 . . 114.8(2) ?
N1 Pt1 Cl3 . . 86.76(16) ?
N1 Pt1 Cl4 . . 92.61(16) ?
Cl3 Pt1 Cl4 . . 88.90(6) ?
N1 Pt1 Cl2 . . 84.92(16) ?
Cl3 Pt1 Cl2 . . 87.53(6) ?
Cl4 Pt1 Cl2 . . 175.76(5) ?
N1 Pt1 Cl1 . . 84.67(16) ?
Cl3 Pt1 Cl1 . . 171.42(5) ?
Cl4 Pt1 Cl1 . . 91.84(6) ?
Cl2 Pt1 Cl1 . . 91.36(6) ?
N1 Pt1 P1 . . 177.32(14) ?
Cl3 Pt1 P1 . . 94.88(6) ?
Cl4 Pt1 P1 . . 89.55(6) ?
Cl2 Pt1 P1 . . 93.02(6) ?
Cl1 Pt1 P1 . . 93.67(6) ?
N1 C19 C21 . . 109.3(6) ?
N1 C19 C20 . . 108.8(6) ?
C21 C19 C20 . . 113.3(6) ?


data_00524
_database_code_depnum_ccdc_archive 'CCDC 896700'
#TrackingRef 'web_deposit_cif_file_0_JosefinaPerles_1345119609.structures.cif'
_audit_creation_method           'APEX2 v2010.9-1'
_chemical_name_systematic        ?
_chemical_name_common            MM30s1
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 Cl4 N P Pt'
_chemical_formula_iupac          ?
_chemical_formula_weight         644.25
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   8.6761(7)
_cell_length_b                   9.8525(8)
_cell_length_c                   14.2672(11)
_cell_angle_alpha                73.172(3)
_cell_angle_beta                 75.434(3)
_cell_angle_gamma                69.505(4)
_cell_volume                     1078.02(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.9893
_cell_measurement_theta_max      28.2889
_cell_measurement_temperature    100.(2)
_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    7.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  0.33
_exptl_special_details           
;
;
_diffrn_ambient_temperature      100.(2)
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            37418
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_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.
;
_reflns_number_total             5342
_reflns_number_gt                5247
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0122
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0777
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.196
_refine_ls_number_reflns         5342
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.7680P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.165
_refine_diff_density_min         -1.644
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
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'
P P 0.1023 0.0942 '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'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2791(4) 0.5477(3) 0.1970(2) 0.0132(5) Uani d . 1 . .
C C2 0.3176(4) 0.5987(4) 0.2678(2) 0.0180(6) Uani d . 1 . .
H H2 0.3461 0.5321 0.3283 0.022 Uiso calc R 1 . .
C C3 0.3144(4) 0.7452(4) 0.2502(3) 0.0210(6) Uani d . 1 . .
H H3 0.3405 0.7791 0.2985 0.025 Uiso calc R 1 . .
C C4 0.2727(4) 0.8429(4) 0.1617(3) 0.0229(7) Uani d . 1 . .
H H4 0.271 0.9434 0.1492 0.027 Uiso calc R 1 . .
C C5 0.2338(5) 0.7935(4) 0.0916(3) 0.0244(8) Uani d . 1 . .
H H5 0.2051 0.8605 0.0312 0.029 Uiso calc R 1 . .
C C6 0.2364(4) 0.6463(4) 0.1090(3) 0.0207(6) Uani d . 1 . .
H H6 0.209 0.6132 0.0608 0.025 Uiso calc R 1 . .
C C7 0.2245(4) 0.3243(3) 0.1220(2) 0.0132(5) Uani d . 1 . .
C C8 0.3295(4) 0.3506(4) 0.0305(2) 0.0194(6) Uani d . 1 . .
H H8 0.4153 0.3932 0.0247 0.023 Uiso calc R 1 . .
C C9 0.3076(5) 0.3142(4) -0.0512(3) 0.0228(7) Uani d . 1 . .
H H9 0.3774 0.3335 -0.1134 0.027 Uiso calc R 1 . .
C C10 0.1841(5) 0.2497(4) -0.0426(3) 0.0226(7) Uani d . 1 . .
H H10 0.1706 0.224 -0.0987 0.027 Uiso calc R 1 . .
C C11 0.0801(4) 0.2227(4) 0.0482(3) 0.0193(6) Uani d . 1 . .
H H11 -0.0044 0.1788 0.054 0.023 Uiso calc R 1 . .
C C12 0.1002(4) 0.2601(3) 0.1302(2) 0.0155(6) Uani d . 1 . .
H H12 0.0291 0.2419 0.192 0.019 Uiso calc R 1 . .
C C13 0.0640(4) 0.3838(3) 0.3168(2) 0.0134(5) Uani d . 1 . .
C C14 -0.0813(4) 0.4708(4) 0.2771(2) 0.0173(6) Uani d . 1 . .
H H14 -0.075 0.5113 0.2077 0.021 Uiso calc R 1 . .
C C15 -0.2345(4) 0.4974(4) 0.3397(3) 0.0207(6) Uani d . 1 . .
H H15 -0.3334 0.554 0.3126 0.025 Uiso calc R 1 . .
C C16 -0.2442(4) 0.4424(4) 0.4407(3) 0.0214(7) Uani d . 1 . .
H H16 -0.3494 0.4612 0.4831 0.026 Uiso calc R 1 . .
C C17 -0.0999(5) 0.3594(4) 0.4806(3) 0.0246(7) Uani d . 1 . .
H H17 -0.1066 0.3233 0.5504 0.03 Uiso calc R 1 . .
C C18 0.0537(4) 0.3290(4) 0.4190(2) 0.0203(6) Uani d . 1 . .
H H18 0.1518 0.2708 0.4465 0.024 Uiso calc R 1 . .
C C19 0.8446(4) 0.0458(4) 0.3520(3) 0.0219(7) Uani d . 1 . .
H H19A 0.917 -0.029 0.3974 0.033 Uiso calc R 1 . .
H H19B 0.8068 0.1413 0.3716 0.033 Uiso calc R 1 . .
H H19C 0.907 0.0566 0.2841 0.033 Uiso calc R 1 . .
C C20 0.7528(5) -0.1472(4) 0.3288(3) 0.0215(7) Uani d . 1 . .
H H20A 0.8179 -0.1395 0.2616 0.032 Uiso calc R 1 . .
H H20B 0.6545 -0.176 0.3308 0.032 Uiso calc R 1 . .
H H20C 0.8218 -0.2224 0.3758 0.032 Uiso calc R 1 . .
Cl Cl1 0.45897(10) 0.26649(9) 0.42738(6) 0.01647(15) Uani d . 1 . .
Cl Cl2 0.32761(11) 0.01896(10) 0.38131(7) 0.01831(17) Uani d . 1 . .
Cl Cl3 0.54853(11) 0.05506(9) 0.16037(6) 0.01782(16) Uani d . 1 . .
Cl Cl4 0.65833(10) 0.31637(9) 0.19186(6) 0.01623(15) Uani d . 1 . .
N N1 0.6985(4) -0.0015(3) 0.3565(2) 0.0152(5) Uani d . 1 . .
H H1 0.6553 -0.022 0.4239 0.018 Uiso calc R 1 . .
P P1 0.26121(10) 0.35994(9) 0.23023(6) 0.01093(15) Uani d . 1 . .
Pt Pt1 0.491308(12) 0.171703(10) 0.28962(7) 0.01024(6) Uani d . 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0109(13) 0.0115(13) 0.0164(14) -0.0045(10) -0.0009(11) -0.0017(10)
C2 0.0200(15) 0.0157(14) 0.0180(15) -0.0050(12) -0.0012(12) -0.0052(11)
C3 0.0200(15) 0.0181(15) 0.0260(17) -0.0063(13) -0.0016(13) -0.0075(13)
C4 0.0186(16) 0.0129(14) 0.036(2) -0.0054(12) -0.0049(14) -0.0025(13)
C5 0.0251(18) 0.0173(16) 0.0293(19) -0.0089(14) -0.0110(15) 0.0056(14)
C6 0.0226(16) 0.0197(15) 0.0219(16) -0.0099(13) -0.0095(13) 0.0016(13)
C7 0.0133(13) 0.0145(13) 0.0115(13) -0.0023(11) -0.0031(10) -0.0038(10)
C8 0.0152(14) 0.0248(16) 0.0168(15) -0.0061(12) -0.0019(12) -0.0030(12)
C9 0.0229(17) 0.0276(18) 0.0129(14) -0.0015(14) -0.0032(12) -0.0045(13)
C10 0.0263(18) 0.0218(16) 0.0180(16) 0.0014(14) -0.0093(14) -0.0076(13)
C11 0.0220(16) 0.0167(14) 0.0221(16) -0.0049(12) -0.0096(13) -0.0048(12)
C12 0.0175(14) 0.0127(13) 0.0164(14) -0.0041(11) -0.0040(11) -0.0031(11)
C13 0.0120(13) 0.0129(13) 0.0158(14) -0.0046(11) 0.0003(11) -0.0054(11)
C14 0.0177(15) 0.0153(14) 0.0191(15) -0.0026(12) -0.0050(12) -0.0052(11)
C15 0.0139(14) 0.0215(15) 0.0282(17) 0.0000(12) -0.0037(13) -0.0140(13)
C16 0.0132(15) 0.0265(18) 0.0269(18) -0.0063(13) 0.0027(13) -0.0143(14)
C17 0.0186(17) 0.0321(19) 0.0184(16) -0.0040(14) 0.0019(13) -0.0073(14)
C18 0.0144(14) 0.0262(16) 0.0168(15) -0.0020(12) -0.0023(12) -0.0050(12)
C19 0.0154(15) 0.0226(16) 0.0267(17) -0.0044(13) -0.0068(13) -0.0027(13)
C20 0.0244(17) 0.0154(15) 0.0218(17) -0.0010(13) -0.0050(14) -0.0048(13)
Cl1 0.0178(3) 0.0179(3) 0.0139(3) -0.0028(3) -0.0038(3) -0.0061(3)
Cl2 0.0187(4) 0.0170(4) 0.0186(4) -0.0094(3) -0.0006(3) -0.0002(3)
Cl3 0.0223(4) 0.0163(3) 0.0154(3) -0.0035(3) -0.0039(3) -0.0064(3)
Cl4 0.0129(3) 0.0157(4) 0.0188(4) -0.0066(3) -0.0002(3) -0.0010(3)
N1 0.0152(13) 0.0134(12) 0.0142(13) -0.0014(10) -0.0026(10) -0.0024(10)
P1 0.0106(4) 0.0116(3) 0.0107(3) -0.0040(3) -0.0014(3) -0.0021(3)
Pt1 0.01050(8) 0.01051(8) 0.00966(8) -0.00369(5) -0.00114(5) -0.00195(5)
_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.391(4) ?
C1 C2 . 1.402(4) ?
C1 P1 . 1.824(3) ?
C2 C3 . 1.384(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.391(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.385(6) ?
C4 H4 . 0.95 ?
C5 C6 . 1.392(5) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C12 . 1.396(4) ?
C7 C8 . 1.404(4) ?
C7 P1 . 1.803(3) ?
C8 C9 . 1.389(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.390(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.394(5) ?
C10 H10 . 0.95 ?
C11 C12 . 1.390(4) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C18 . 1.393(4) ?
C13 C14 . 1.402(4) ?
C13 P1 . 1.825(3) ?
C14 C15 . 1.388(5) ?
C14 H14 . 0.95 ?
C15 C16 . 1.377(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.390(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.386(5) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 N1 . 1.478(4) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 N1 . 1.483(4) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
Cl1 Pt1 . 2.3271(8) ?
Cl2 Pt1 . 2.3271(8) ?
Cl3 Pt1 . 2.3096(8) ?
Cl4 Pt1 . 2.3142(8) ?
N1 Pt1 . 2.197(3) ?
N1 H1 . 0.93 ?
P1 Pt1 . 2.3434(8) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 119.3(3) ?
C6 C1 P1 . . 121.8(2) ?
C2 C1 P1 . . 118.4(2) ?
C3 C2 C1 . . 120.5(3) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C2 C3 C4 . . 119.8(3) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C5 C4 C3 . . 120.0(3) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.4(3) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C1 C6 C5 . . 119.9(3) ?
C1 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C12 C7 C8 . . 119.7(3) ?
C12 C7 P1 . . 120.3(2) ?
C8 C7 P1 . . 119.8(2) ?
C9 C8 C7 . . 119.7(3) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C8 C9 C10 . . 120.4(3) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C9 C10 C11 . . 120.0(3) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C12 C11 C10 . . 120.0(3) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C7 . . 120.2(3) ?
C11 C12 H12 . . 119.9 ?
C7 C12 H12 . . 119.9 ?
C18 C13 C14 . . 119.5(3) ?
C18 C13 P1 . . 123.3(2) ?
C14 C13 P1 . . 117.0(2) ?
C15 C14 C13 . . 119.8(3) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C16 C15 C14 . . 120.4(3) ?
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C15 C16 C17 . . 120.0(3) ?
C15 C16 H16 . . 120.0 ?
C17 C16 H16 . . 120.0 ?
C18 C17 C16 . . 120.3(3) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C17 C18 C13 . . 119.9(3) ?
C17 C18 H18 . . 120.1 ?
C13 C18 H18 . . 120.1 ?
N1 C19 H19A . . 109.5 ?
N1 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
N1 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N1 C20 H20A . . 109.5 ?
N1 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
N1 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 N1 C20 . . 110.5(3) ?
C19 N1 Pt1 . . 115.4(2) ?
C20 N1 Pt1 . . 116.8(2) ?
C19 N1 H1 . . 104.1 ?
C20 N1 H1 . . 104.1 ?
Pt1 N1 H1 . . 104.1 ?
C7 P1 C1 . . 107.61(14) ?
C7 P1 C13 . . 106.35(14) ?
C1 P1 C13 . . 100.90(14) ?
C7 P1 Pt1 . . 109.81(10) ?
C1 P1 Pt1 . . 115.29(10) ?
C13 P1 Pt1 . . 116.08(10) ?
N1 Pt1 Cl3 . . 90.54(8) ?
N1 Pt1 Cl4 . . 93.70(8) ?
Cl3 Pt1 Cl4 . . 88.12(3) ?
N1 Pt1 Cl2 . . 86.03(8) ?
Cl3 Pt1 Cl2 . . 88.81(3) ?
Cl4 Pt1 Cl2 . . 176.91(2) ?
N1 Pt1 Cl1 . . 82.79(8) ?
Cl3 Pt1 Cl1 . . 173.32(3) ?
Cl4 Pt1 Cl1 . . 92.50(3) ?
Cl2 Pt1 Cl1 . . 90.52(3) ?
N1 Pt1 P1 . . 175.67(7) ?
Cl3 Pt1 P1 . . 93.41(3) ?
Cl4 Pt1 P1 . . 88.20(3) ?
Cl2 Pt1 P1 . . 92.28(3) ?
Cl1 Pt1 P1 . . 93.25(3) ?