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


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '6256_web_deposit_cif_file_0_FabioMarchetti_1310486570.File.cif'

#======================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name        "Professor Daniela Belli Dell''Amico"
_publ_contact_author_address     
; Dipartimento di Chimica e Chimica Industriale
Universit\`a di Pisa
Via Risorgimento, 35
56126 Pisa
Italy
;
_publ_contact_author_email       belli@dcci.unipi.it
_publ_contact_author_phone       '+39 050 2219210'
_publ_contact_author_fax         '+39 050 2219260'
_publ_requested_coeditor_name    ?

#============================================================================

# 3. AUTHOR LIST

loop_
_publ_author_name
_publ_author_address

D.B.DellAmico
; Dipartimento di Chimica e Chimica Industriale
Universit\`a di Pisa
Via Risorgimento, 35
56126 Pisa
Italy
;
'L. Labella'
; Dipartimento di Chimica e Chimica Industriale
Universit\`a di Pisa
Via Risorgimento, 35
56126 Pisa
Italy
;
'F. Marchetti'
; Dipartimento di Chimica e Chimica Industriale
Universit\`a di Pisa
Via Risorgimento, 35
56126 Pisa
Italy
;
'S. Samaritani'
; Dipartimento di Chimica e Chimica Industriale
Universit\`a di Pisa
Via Risorgimento, 35
56126 Pisa
Italy
;

#============================================================================

data_planit
_database_code_depnum_ccdc_archive 'CCDC 833973'
#TrackingRef '6256_web_deposit_cif_file_0_FabioMarchetti_1310486570.File.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H20 Cl2 N P Pt'
_chemical_formula_sum            'C21 H20 Cl2 N P Pt'
_chemical_formula_weight         583.34

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   14.8678(19)
_cell_length_b                   8.9329(9)
_cell_length_c                   17.2269(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.879(8)
_cell_angle_gamma                90.00
_cell_volume                     2108.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    35
_cell_measurement_theta_min      5.03
_cell_measurement_theta_max      18.55

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    6.991
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1348
_exptl_absorpt_correction_T_max  0.2805
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0(1)
_diffrn_reflns_number            5508
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         26.50
_reflns_number_total             4351
_reflns_number_gt                3371
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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^)+(0.0504P)^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     SHELXL
_refine_ls_extinction_coef       0.00121(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4351
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.15011(2) 0.57142(3) 0.494949(17) 0.03776(11) Uani 1 1 d . . .
Cl1 Cl 0.19697(17) 0.4569(2) 0.39819(13) 0.0596(5) Uani 1 1 d . . .
Cl2 Cl 0.01583(17) 0.6769(3) 0.38591(14) 0.0646(6) Uani 1 1 d . . .
P P 0.28052(14) 0.47334(19) 0.59787(12) 0.0382(4) Uani 1 1 d . . .
C1 C 0.2842(6) 0.2710(8) 0.5873(5) 0.0452(16) Uani 1 1 d . . .
C2 C 0.3692(7) 0.1931(9) 0.5995(6) 0.056(2) Uani 1 1 d . . .
H2 H 0.4281 0.2440 0.6145 0.067 Uiso 1 1 calc R . .
C3 C 0.3662(9) 0.0390(10) 0.5895(6) 0.072(3) Uani 1 1 d . . .
H3 H 0.4232 -0.0131 0.5971 0.086 Uiso 1 1 calc R . .
C4 C 0.2801(9) -0.0371(10) 0.5685(6) 0.068(3) Uani 1 1 d . . .
H4 H 0.2790 -0.1405 0.5619 0.082 Uiso 1 1 calc R . .
C5 C 0.1959(9) 0.0376(9) 0.5571(7) 0.072(3) Uani 1 1 d . . .
H5 H 0.1375 -0.0146 0.5431 0.087 Uiso 1 1 calc R . .
C6 C 0.1978(7) 0.1930(9) 0.5667(6) 0.057(2) Uani 1 1 d . . .
H6 H 0.1406 0.2443 0.5591 0.068 Uiso 1 1 calc R . .
C7 C 0.2818(6) 0.5104(8) 0.7021(4) 0.0448(17) Uani 1 1 d . . .
C8 C 0.2432(6) 0.4109(9) 0.7425(5) 0.0533(19) Uani 1 1 d . . .
H8 H 0.2236 0.3163 0.7196 0.064 Uiso 1 1 calc R . .
C9 C 0.2333(8) 0.4503(12) 0.8164(6) 0.070(3) Uani 1 1 d . . .
H9 H 0.2066 0.3829 0.8426 0.084 Uiso 1 1 calc R . .
C10 C 0.2638(9) 0.5916(12) 0.8516(6) 0.075(3) Uani 1 1 d . . .
H10 H 0.2563 0.6192 0.9008 0.090 Uiso 1 1 calc R . .
C11 C 0.3047(9) 0.6894(13) 0.8134(6) 0.082(3) Uani 1 1 d . . .
H11 H 0.3276 0.7817 0.8380 0.098 Uiso 1 1 calc R . .
C12 C 0.3121(8) 0.6509(10) 0.7381(5) 0.061(2) Uani 1 1 d . . .
H12 H 0.3375 0.7195 0.7114 0.074 Uiso 1 1 calc R . .
C13 C 0.3975(6) 0.5456(8) 0.6030(5) 0.0465(17) Uani 1 1 d . . .
C14 C 0.4025(6) 0.6294(9) 0.5368(5) 0.0517(19) Uani 1 1 d . . .
H14 H 0.3464 0.6483 0.4892 0.062 Uiso 1 1 calc R . .
C15 C 0.4907(8) 0.6838(12) 0.5423(7) 0.074(3) Uani 1 1 d . . .
H15 H 0.4944 0.7369 0.4972 0.089 Uiso 1 1 calc R . .
C16 C 0.5737(8) 0.6616(12) 0.6130(9) 0.085(4) Uani 1 1 d . . .
H16 H 0.6327 0.7022 0.6163 0.102 Uiso 1 1 calc R . .
C17 C 0.5696(8) 0.5804(14) 0.6779(8) 0.087(4) Uani 1 1 d . . .
H17 H 0.6263 0.5619 0.7250 0.105 Uiso 1 1 calc R . .
C18 C 0.4809(7) 0.5245(12) 0.6744(6) 0.068(2) Uani 1 1 d . . .
H18 H 0.4778 0.4728 0.7201 0.082 Uiso 1 1 calc R . .
N N 0.1019(5) 0.6658(6) 0.5752(4) 0.0478(15) Uani 1 1 d . . .
C19 C 0.0718(6) 0.7080(9) 0.6214(6) 0.0529(19) Uani 1 1 d . . .
C20 C 0.0343(8) 0.7693(11) 0.6818(6) 0.069(3) Uani 1 1 d . . .
H20A H -0.0277 0.7220 0.6728 0.083 Uiso 1 1 calc R . .
H20B H 0.0794 0.7445 0.7384 0.083 Uiso 1 1 calc R . .
C21 C 0.0206(12) 0.9304(12) 0.6756(8) 0.100(4) Uani 1 1 d . . .
H21A H -0.0034 0.9635 0.7170 0.150 Uiso 1 1 calc R . .
H21B H -0.0257 0.9558 0.6203 0.150 Uiso 1 1 calc R . .
H21C H 0.0818 0.9784 0.6854 0.150 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 0.04216(16) 0.03457(14) 0.04261(15) 0.00035(12) 0.02311(11) 0.00279(13)
Cl1 0.0654(12) 0.0698(13) 0.0517(10) -0.0119(9) 0.0315(10) 0.0092(10)
Cl2 0.0595(12) 0.0759(14) 0.0606(12) 0.0171(11) 0.0256(10) 0.0243(11)
P 0.0441(10) 0.0340(8) 0.0408(9) -0.0003(7) 0.0213(8) 0.0018(7)
C1 0.055(4) 0.043(4) 0.046(4) 0.002(3) 0.028(3) 0.006(3)
C2 0.062(5) 0.050(4) 0.063(5) 0.005(4) 0.034(4) 0.015(4)
C3 0.103(8) 0.049(5) 0.069(6) 0.003(4) 0.040(6) 0.031(5)
C4 0.106(8) 0.042(4) 0.064(5) 0.002(4) 0.042(6) 0.003(5)
C5 0.110(9) 0.040(4) 0.072(6) -0.002(4) 0.041(6) -0.010(5)
C6 0.059(5) 0.039(4) 0.076(6) -0.004(4) 0.030(4) -0.007(4)
C7 0.053(4) 0.047(4) 0.038(4) -0.002(3) 0.021(3) 0.003(3)
C8 0.061(5) 0.053(4) 0.051(4) 0.001(4) 0.027(4) 0.005(4)
C9 0.085(7) 0.084(7) 0.054(5) 0.023(5) 0.041(5) 0.012(6)
C10 0.099(8) 0.087(7) 0.043(4) -0.003(5) 0.032(5) -0.002(6)
C11 0.117(9) 0.080(7) 0.057(5) -0.026(5) 0.043(6) -0.012(7)
C12 0.092(7) 0.053(4) 0.052(5) -0.006(4) 0.041(5) -0.007(5)
C13 0.043(4) 0.044(4) 0.057(4) -0.007(3) 0.024(3) 0.001(3)
C14 0.057(5) 0.053(4) 0.060(5) -0.012(4) 0.039(4) -0.006(4)
C15 0.077(7) 0.078(6) 0.094(7) -0.027(6) 0.062(6) -0.020(5)
C16 0.063(6) 0.077(7) 0.137(11) -0.031(7) 0.064(7) -0.016(5)
C17 0.054(6) 0.117(9) 0.091(8) -0.038(8) 0.028(5) -0.023(6)
C18 0.057(5) 0.081(6) 0.064(6) 0.001(5) 0.022(5) 0.002(5)
N 0.056(4) 0.034(3) 0.066(4) 0.000(3) 0.037(3) 0.004(3)
C19 0.067(5) 0.039(4) 0.068(5) -0.004(4) 0.043(5) 0.005(4)
C20 0.083(7) 0.075(6) 0.074(6) 0.004(5) 0.059(6) 0.013(5)
C21 0.162(13) 0.074(7) 0.089(8) 0.000(6) 0.078(9) 0.030(8)

_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 1.976(6) . ?
Pt P 2.2355(19) . ?
Pt Cl1 2.2832(19) . ?
Pt Cl2 2.342(2) . ?
P C7 1.818(7) . ?
P C1 1.819(8) . ?
P C13 1.825(8) . ?
C1 C6 1.381(11) . ?
C1 C2 1.385(11) . ?
C2 C3 1.386(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.384(11) . ?
C7 C12 1.395(11) . ?
C8 C9 1.383(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.378(13) . ?
C13 C14 1.391(12) . ?
C14 C15 1.366(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.355(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(14) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
N C19 1.120(10) . ?
C19 C20 1.464(11) . ?
C20 C21 1.451(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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 P 92.9(2) . . ?
N Pt Cl1 176.7(2) . . ?
P Pt Cl1 89.24(7) . . ?
N Pt Cl2 87.8(2) . . ?
P Pt Cl2 178.70(8) . . ?
Cl1 Pt Cl2 90.10(8) . . ?
C7 P C1 106.9(3) . . ?
C7 P C13 104.1(4) . . ?
C1 P C13 106.9(3) . . ?
C7 P Pt 112.6(3) . . ?
C1 P Pt 111.1(3) . . ?
C13 P Pt 114.6(3) . . ?
C6 C1 C2 119.2(7) . . ?
C6 C1 P 117.8(6) . . ?
C2 C1 P 123.1(7) . . ?
C1 C2 C3 119.9(10) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.5(10) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.6(10) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.4(9) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 118.6(7) . . ?
C8 C7 P 122.2(6) . . ?
C12 C7 P 118.7(6) . . ?
C9 C8 C7 120.8(8) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.8(9) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.8(9) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.2(9) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.7(9) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 119.3(8) . . ?
C18 C13 P 120.3(7) . . ?
C14 C13 P 120.3(6) . . ?
C15 C14 C13 119.3(9) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.3(11) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 119.8(10) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.2(11) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 119.9(10) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 N Pt 174.3(6) . . ?
N C19 C20 177.6(9) . . ?
C21 C20 C19 113.6(9) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.151

data_planifo
_database_code_depnum_ccdc_archive 'CCDC 833974'
#TrackingRef '6256_web_deposit_cif_file_0_FabioMarchetti_1310486570.File.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H19 Cl N O3 P Pt'
_chemical_formula_sum            'C21 H19 Cl N O3 P Pt'
_chemical_formula_weight         594.88

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1034(10)
_cell_length_b                   9.8626(16)
_cell_length_c                   12.6092(12)
_cell_angle_alpha                80.004(9)
_cell_angle_beta                 75.284(7)
_cell_angle_gamma                79.865(10)
_cell_volume                     1068.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    39
_cell_measurement_theta_min      9.334
_cell_measurement_theta_max      25.017

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    6.790
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.2252
_exptl_absorpt_correction_T_max  0.3986
_exptl_absorpt_process_details   ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0850
1.00 0.00 -1.00 0.0800
-1.00 0.00 1.00 0.0800
1.00 0.00 1.00 0.1250
-1.00 0.00 -1.00 0.1250
0.00 1.00 0.00 0.2000
0.00 -1.00 0.00 0.2000

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71079
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0(3)
_diffrn_reflns_number            5294
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         26.50
_reflns_number_total             4427
_reflns_number_gt                3614
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'WINGX-1.64 (Farrugia, 2001)'

_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^ > 2\s(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^)+(0.0420P)^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         4427
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.006
_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 0.26759(4) 0.32403(3) 0.33625(2) 0.04547(9) Uani 1 1 d . . .
Cl Cl 0.2437(3) 0.1897(2) 0.51145(15) 0.0677(6) Uani 1 1 d . . .
N N 0.0325(9) 0.3851(8) 0.3813(6) 0.0666(18) Uani 1 1 d . . .
C1 C -0.0955(12) 0.4100(9) 0.4110(7) 0.068(2) Uani 1 1 d . . .
C2 C -0.2626(12) 0.4452(10) 0.4460(8) 0.082(3) Uani 1 1 d . . .
H2A H -0.2877 0.4894 0.5125 0.098 Uiso 1 1 calc R . .
H2B H -0.3097 0.3607 0.4632 0.098 Uiso 1 1 calc R . .
C3 C -0.3250(14) 0.5391(12) 0.3591(9) 0.099(4) Uani 1 1 d . . .
H3A H -0.2867 0.6265 0.3473 0.149 Uiso 1 1 calc R . .
H3B H -0.4350 0.5538 0.3816 0.149 Uiso 1 1 calc R . .
H3C H -0.2942 0.4983 0.2916 0.149 Uiso 1 1 calc R . .
P P 0.3046(2) 0.44420(19) 0.17412(14) 0.0489(4) Uani 1 1 d . . .
O1 O 0.4810(6) 0.4182(5) 0.1180(4) 0.0594(14) Uani 1 1 d . . .
C1P C 0.5706(9) 0.3245(6) 0.1839(5) 0.0458(15) Uani 1 1 d . . .
C2P C 0.4951(8) 0.2669(7) 0.2894(5) 0.0445(15) Uani 1 1 d . . .
C3P C 0.5913(10) 0.1736(8) 0.3489(6) 0.0564(19) Uani 1 1 d . . .
H3P H 0.5486 0.1302 0.4188 0.068 Uiso 1 1 calc R . .
C4P C 0.7459(10) 0.1450(8) 0.3066(7) 0.064(2) Uani 1 1 d . . .
H4P H 0.8055 0.0834 0.3488 0.077 Uiso 1 1 calc R . .
C5P C 0.8146(10) 0.2050(8) 0.2039(7) 0.0612(19) Uani 1 1 d . . .
H5P H 0.9198 0.1844 0.1765 0.073 Uiso 1 1 calc R . .
C6P C 0.7255(10) 0.2970(8) 0.1411(6) 0.0573(19) Uani 1 1 d . . .
H6P H 0.7701 0.3393 0.0713 0.069 Uiso 1 1 calc R . .
O2 O 0.2202(7) 0.4232(5) 0.0831(4) 0.0633(15) Uani 1 1 d . . .
C7P C 0.2187(9) 0.2997(7) 0.0435(5) 0.0502(16) Uani 1 1 d . . .
C8P C 0.2898(12) 0.1730(9) 0.0802(7) 0.071(2) Uani 1 1 d . . .
H8P H 0.3454 0.1647 0.1340 0.085 Uiso 1 1 calc R . .
C9P C 0.2783(13) 0.0565(10) 0.0364(8) 0.086(3) Uani 1 1 d . . .
H9P H 0.3261 -0.0309 0.0599 0.104 Uiso 1 1 calc R . .
C10P C 0.1915(17) 0.0745(12) -0.0453(10) 0.107(4) Uani 1 1 d . . .
H10P H 0.1804 -0.0019 -0.0753 0.129 Uiso 1 1 calc R . .
C11P C 0.1264(14) 0.2005(12) -0.0788(9) 0.094(3) Uani 1 1 d . . .
H11P H 0.0719 0.2107 -0.1335 0.112 Uiso 1 1 calc R . .
C12P C 0.1361(10) 0.3151(9) -0.0363(7) 0.065(2) Uani 1 1 d . . .
H12P H 0.0881 0.4020 -0.0606 0.078 Uiso 1 1 calc R . .
O3 O 0.2551(7) 0.6076(5) 0.1586(4) 0.0632(15) Uani 1 1 d . . .
C13P C 0.2821(10) 0.6972(7) 0.2250(6) 0.0537(18) Uani 1 1 d . . .
C14P C 0.1576(10) 0.7512(8) 0.3006(6) 0.0603(19) Uani 1 1 d . . .
H14P H 0.0620 0.7227 0.3122 0.072 Uiso 1 1 calc R . .
C15P C 0.1804(14) 0.8514(9) 0.3597(7) 0.081(3) Uani 1 1 d . . .
H15P H 0.0992 0.8891 0.4123 0.097 Uiso 1 1 calc R . .
C16P C 0.3205(15) 0.8933(9) 0.3405(9) 0.084(3) Uani 1 1 d . . .
H16P H 0.3341 0.9610 0.3787 0.100 Uiso 1 1 calc R . .
C17P C 0.4413(13) 0.8364(10) 0.2651(10) 0.089(3) Uani 1 1 d . . .
H17P H 0.5369 0.8652 0.2527 0.107 Uiso 1 1 calc R . .
C18P C 0.4229(11) 0.7369(9) 0.2075(7) 0.068(2) Uani 1 1 d . . .
H18P H 0.5057 0.6971 0.1571 0.082 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 0.05321(17) 0.04128(13) 0.04283(13) -0.00158(9) -0.01585(11) -0.00596(10)
Cl 0.0852(16) 0.0614(11) 0.0471(9) 0.0074(8) -0.0088(10) -0.0096(11)
N 0.057(5) 0.069(5) 0.067(4) -0.008(3) -0.007(4) -0.002(4)
C1 0.070(6) 0.065(5) 0.072(5) -0.015(4) -0.022(5) 0.000(5)
C2 0.084(7) 0.079(6) 0.084(6) -0.023(5) -0.021(6) 0.000(6)
C3 0.103(9) 0.100(8) 0.115(8) -0.021(7) -0.063(7) -0.005(7)
P 0.0613(12) 0.0429(9) 0.0435(9) -0.0015(7) -0.0224(9) 0.0007(9)
O1 0.069(4) 0.059(3) 0.040(2) 0.011(2) -0.015(2) 0.005(3)
C1P 0.056(4) 0.036(3) 0.043(3) 0.001(2) -0.012(3) -0.002(3)
C2P 0.048(4) 0.041(3) 0.047(3) -0.002(3) -0.016(3) -0.009(3)
C3P 0.065(5) 0.054(4) 0.052(4) 0.010(3) -0.027(4) -0.010(4)
C4P 0.061(5) 0.056(4) 0.073(5) 0.007(4) -0.028(4) 0.001(4)
C5P 0.050(5) 0.055(4) 0.079(5) -0.007(4) -0.016(4) -0.007(4)
C6P 0.065(5) 0.052(4) 0.051(4) -0.003(3) -0.010(4) -0.007(4)
O2 0.087(4) 0.049(3) 0.062(3) -0.006(2) -0.046(3) 0.006(3)
C7P 0.058(5) 0.054(4) 0.038(3) -0.009(3) -0.011(3) -0.003(3)
C8P 0.095(7) 0.055(5) 0.069(5) -0.010(4) -0.042(5) 0.007(5)
C9P 0.117(9) 0.054(5) 0.098(7) -0.024(5) -0.043(7) 0.003(5)
C10P 0.168(13) 0.070(7) 0.107(8) -0.028(6) -0.064(9) -0.014(8)
C11P 0.107(9) 0.109(9) 0.089(7) -0.027(6) -0.058(7) -0.012(7)
C12P 0.068(6) 0.070(5) 0.064(5) -0.012(4) -0.032(4) -0.002(4)
O3 0.096(5) 0.040(3) 0.059(3) -0.002(2) -0.042(3) 0.005(3)
C13P 0.066(5) 0.044(4) 0.052(4) 0.002(3) -0.027(4) 0.000(3)
C14P 0.061(5) 0.057(4) 0.061(4) -0.012(3) -0.010(4) -0.004(4)
C15P 0.113(9) 0.063(5) 0.062(5) -0.018(4) -0.009(5) -0.008(6)
C16P 0.121(10) 0.049(5) 0.100(7) -0.015(5) -0.053(7) -0.014(6)
C17P 0.073(7) 0.068(6) 0.130(9) -0.002(6) -0.034(7) -0.016(5)
C18P 0.063(6) 0.057(5) 0.082(6) -0.007(4) -0.014(5) -0.003(4)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt C2P 2.010(7) . ?
Pt N 2.077(8) . ?
Pt P 2.1557(17) . ?
Pt Cl 2.3506(18) . ?
N C1 1.126(11) . ?
C1 C2 1.468(13) . ?
C2 C3 1.469(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
P O1 1.577(6) . ?
P O3 1.587(5) . ?
P O2 1.593(5) . ?
O1 C1P 1.422(7) . ?
C1P C6P 1.372(11) . ?
C1P C2P 1.405(9) . ?
C2P C3P 1.410(9) . ?
C3P C4P 1.369(11) . ?
C3P H3P 0.9300 . ?
C4P C5P 1.368(11) . ?
C4P H4P 0.9300 . ?
C5P C6P 1.387(10) . ?
C5P H5P 0.9300 . ?
C6P H6P 0.9300 . ?
O2 C7P 1.398(8) . ?
C7P C8P 1.365(10) . ?
C7P C12P 1.375(10) . ?
C8P C9P 1.389(11) . ?
C8P H8P 0.9300 . ?
C9P C10P 1.421(14) . ?
C9P H9P 0.9300 . ?
C10P C11P 1.327(15) . ?
C10P H10P 0.9300 . ?
C11P C12P 1.357(13) . ?
C11P H11P 0.9300 . ?
C12P H12P 0.9300 . ?
O3 C13P 1.408(9) . ?
C13P C18P 1.359(12) . ?
C13P C14P 1.375(11) . ?
C14P C15P 1.408(12) . ?
C14P H14P 0.9300 . ?
C15P C16P 1.360(15) . ?
C15P H15P 0.9300 . ?
C16P C17P 1.365(15) . ?
C16P H16P 0.9300 . ?
C17P C18P 1.374(13) . ?
C17P H17P 0.9300 . ?
C18P H18P 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
C2P Pt N 178.8(3) . . ?
C2P Pt P 82.18(18) . . ?
N Pt P 96.6(2) . . ?
C2P Pt Cl 94.32(19) . . ?
N Pt Cl 86.9(2) . . ?
P Pt Cl 176.47(9) . . ?
C1 N Pt 175.2(8) . . ?
N C1 C2 178.0(10) . . ?
C1 C2 C3 111.3(9) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 P O3 106.5(3) . . ?
O1 P O2 104.9(3) . . ?
O3 P O2 92.5(3) . . ?
O1 P Pt 108.05(18) . . ?
O3 P Pt 121.0(2) . . ?
O2 P Pt 121.8(2) . . ?
C1P O1 P 114.5(4) . . ?
C6P C1P C2P 124.0(6) . . ?
C6P C1P O1 118.1(6) . . ?
C2P C1P O1 117.9(6) . . ?
C1P C2P C3P 114.5(7) . . ?
C1P C2P Pt 117.3(5) . . ?
C3P C2P Pt 128.2(5) . . ?
C4P C3P C2P 121.8(7) . . ?
C4P C3P H3P 119.1 . . ?
C2P C3P H3P 119.1 . . ?
C5P C4P C3P 121.5(7) . . ?
C5P C4P H4P 119.2 . . ?
C3P C4P H4P 119.2 . . ?
C4P C5P C6P 119.2(8) . . ?
C4P C5P H5P 120.4 . . ?
C6P C5P H5P 120.4 . . ?
C1P C6P C5P 118.9(7) . . ?
C1P C6P H6P 120.6 . . ?
C5P C6P H6P 120.6 . . ?
C7P O2 P 127.8(4) . . ?
C8P C7P C12P 121.6(7) . . ?
C8P C7P O2 124.2(6) . . ?
C12P C7P O2 114.2(7) . . ?
C7P C8P C9P 119.3(8) . . ?
C7P C8P H8P 120.3 . . ?
C9P C8P H8P 120.3 . . ?
C8P C9P C10P 118.2(9) . . ?
C8P C9P H9P 120.9 . . ?
C10P C9P H9P 120.9 . . ?
C11P C10P C9P 119.8(9) . . ?
C11P C10P H10P 120.1 . . ?
C9P C10P H10P 120.1 . . ?
C10P C11P C12P 122.6(9) . . ?
C10P C11P H11P 118.7 . . ?
C12P C11P H11P 118.7 . . ?
C11P C12P C7P 118.5(8) . . ?
C11P C12P H12P 120.8 . . ?
C7P C12P H12P 120.8 . . ?
C13P O3 P 123.9(4) . . ?
C18P C13P C14P 122.2(8) . . ?
C18P C13P O3 120.6(8) . . ?
C14P C13P O3 117.0(7) . . ?
C13P C14P C15P 117.4(9) . . ?
C13P C14P H14P 121.3 . . ?
C15P C14P H14P 121.3 . . ?
C16P C15P C14P 120.5(10) . . ?
C16P C15P H15P 119.8 . . ?
C14P C15P H15P 119.8 . . ?
C15P C16P C17P 120.2(9) . . ?
C15P C16P H16P 119.9 . . ?
C17P C16P H16P 119.9 . . ?
C16P C17P C18P 120.6(10) . . ?
C16P C17P H17P 119.7 . . ?
C18P C17P H17P 119.7 . . ?
C13P C18P C17P 119.1(9) . . ?
C13P C18P H18P 120.4 . . ?
C17P C18P H18P 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.133

data_ptclort
_database_code_depnum_ccdc_archive 'CCDC 833975'
#TrackingRef '6256_web_deposit_cif_file_0_FabioMarchetti_1310486570.File.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 Cl2 O6 P2 Pt2'
_chemical_formula_sum            'C36 H28 Cl2 O6 P2 Pt2'
_chemical_formula_weight         1079.60

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.910(2)
_cell_length_b                   9.6990(10)
_cell_length_c                   10.987(2)
_cell_angle_alpha                96.040(10)
_cell_angle_beta                 106.000(10)
_cell_angle_gamma                105.800(10)
_cell_volume                     861.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27
_cell_measurement_theta_min      4.46
_cell_measurement_theta_max      13.49

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    8.406
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2260
_exptl_absorpt_correction_T_max  0.5312
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0(3)
_diffrn_reflns_number            4244
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         26.50
_reflns_number_total             3527
_reflns_number_gt                3131
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'WINGX-1.64 (Farrugia, 2001)'

_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^ > 2\s(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^)+(0.0593P)^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         3527
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.30693(4) 0.47820(3) 0.37845(2) 0.03371(10) Uani 1 1 d . . .
Cl1 Cl 0.6006(2) 0.5850(2) 0.41404(18) 0.0476(4) Uani 1 1 d . . .
P1 P 0.2194(2) 0.52427(19) 0.18972(17) 0.0365(4) Uani 1 1 d . A .
O1 O 0.0257(7) 0.4533(6) 0.1374(5) 0.0466(12) Uani 1 1 d . . .
O2 O 0.2817(7) 0.4717(6) 0.0776(5) 0.0447(12) Uani 1 1 d . . .
O3 O 0.2587(7) 0.6886(5) 0.1696(5) 0.0433(12) Uani 1 1 d . . .
C1P C -0.0440(10) 0.3933(8) 0.2299(7) 0.0399(15) Uani 1 1 d . . .
C2P C 0.0635(10) 0.3886(7) 0.3466(7) 0.0370(14) Uani 1 1 d . . .
C3P C -0.0086(12) 0.3270(9) 0.4336(8) 0.0489(18) Uani 1 1 d . . .
H3P H 0.0573 0.3223 0.5140 0.059 Uiso 1 1 calc R . .
C4P C -0.1803(12) 0.2718(10) 0.4005(9) 0.053(2) Uani 1 1 d . . .
H4P H -0.2264 0.2321 0.4603 0.064 Uiso 1 1 calc R . .
C5P C -0.2817(11) 0.2749(9) 0.2825(9) 0.053(2) Uani 1 1 d . . .
H5P H -0.3952 0.2360 0.2619 0.063 Uiso 1 1 calc R . .
C6P C -0.2131(10) 0.3367(9) 0.1936(8) 0.0461(17) Uani 1 1 d . . .
H6P H -0.2791 0.3398 0.1126 0.055 Uiso 1 1 calc R . .
C7P C 0.2774(10) 0.3222(8) 0.0443(7) 0.033(4) Uiso 0.52(3) 1 d PG A 1
C8P C 0.1925(17) 0.2042(9) 0.0842(7) 0.043(4) Uiso 0.52(3) 1 d PG A 1
H8P H 0.1308 0.2175 0.1377 0.051 Uiso 0.52(3) 1 calc PR A 1
C9P C 0.1981(18) 0.0668(8) 0.0456(8) 0.052(4) Uiso 0.52(3) 1 d PG A 1
H9P H 0.1396 -0.0132 0.0717 0.062 Uiso 0.52(3) 1 calc PR A 1
C10P C 0.2906(13) 0.0497(10) -0.0312(13) 0.065(6) Uiso 0.52(3) 1 d PG A 1
H10P H 0.2968 -0.0426 -0.0566 0.078 Uiso 0.52(3) 1 calc PR A 1
C11P C 0.3726(10) 0.1639(12) -0.0707(16) 0.067(6) Uiso 0.52(3) 1 d PG A 1
H11P H 0.4357 0.1503 -0.1230 0.081 Uiso 0.52(3) 1 calc PR A 1
C12P C 0.3651(9) 0.3003(10) -0.0354(13) 0.055(5) Uiso 0.52(3) 1 d PG A 1
H12P H 0.4199 0.3784 -0.0658 0.066 Uiso 0.52(3) 1 calc PR A 1
C7Q C 0.2912(9) 0.3408(7) 0.0319(8) 0.048(5) Uiso 0.48(3) 1 d PG A 2
C8Q C 0.2416(15) 0.2186(8) 0.0821(6) 0.061(5) Uiso 0.48(3) 1 d PG A 2
H8Q H 0.2035 0.2256 0.1526 0.073 Uiso 0.48(3) 1 calc PR A 2
C9Q C 0.2478(15) 0.0864(8) 0.0290(9) 0.062(5) Uiso 0.48(3) 1 d PG A 2
H9Q H 0.2129 0.0035 0.0623 0.075 Uiso 0.48(3) 1 calc PR A 2
C10Q C 0.3056(11) 0.0786(10) -0.0729(14) 0.063(6) Uiso 0.48(3) 1 d PG A 2
H10Q H 0.3122 -0.0100 -0.1086 0.076 Uiso 0.48(3) 1 calc PR A 2
C11Q C 0.3532(14) 0.1969(12) -0.1224(15) 0.063(6) Uiso 0.48(3) 1 d PG A 2
H11Q H 0.3929 0.1897 -0.1920 0.076 Uiso 0.48(3) 1 calc PR A 2
C12Q C 0.3442(13) 0.3281(10) -0.0723(12) 0.043(4) Uiso 0.48(3) 1 d PG A 2
H12Q H 0.3743 0.4089 -0.1094 0.052 Uiso 0.48(3) 1 calc PR A 2
C13P C 0.2306(11) 0.7977(8) 0.2483(7) 0.0430(16) Uani 1 1 d . A .
C14P C 0.3631(13) 0.9180(10) 0.3133(10) 0.060(2) Uani 1 1 d . . .
H14P H 0.4677 0.9214 0.3113 0.072 Uiso 1 1 calc R A .
C15P C 0.3407(16) 1.0356(11) 0.3826(11) 0.070(3) Uani 1 1 d . A .
H15P H 0.4296 1.1178 0.4276 0.084 Uiso 1 1 calc R . .
C16P C 0.1815(17) 1.0275(12) 0.3830(11) 0.074(3) Uani 1 1 d . . .
H16P H 0.1636 1.1054 0.4274 0.088 Uiso 1 1 calc R A .
C17P C 0.0539(16) 0.9062(13) 0.3188(12) 0.075(3) Uani 1 1 d . A .
H17P H -0.0511 0.9008 0.3212 0.090 Uiso 1 1 calc R . .
C18P C 0.0767(13) 0.7892(11) 0.2490(10) 0.059(2) Uani 1 1 d . . .
H18P H -0.0121 0.7070 0.2039 0.071 Uiso 1 1 calc R A .

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 0.03535(15) 0.03665(14) 0.02795(14) 0.00824(9) 0.00792(9) 0.01092(10)
Cl1 0.0404(10) 0.0636(11) 0.0370(9) 0.0214(8) 0.0099(7) 0.0118(8)
P1 0.0382(10) 0.0387(8) 0.0305(9) 0.0104(7) 0.0092(7) 0.0093(7)
O1 0.039(3) 0.056(3) 0.040(3) 0.016(2) 0.008(2) 0.010(2)
O2 0.052(3) 0.048(3) 0.037(3) 0.011(2) 0.018(2) 0.015(2)
O3 0.052(3) 0.036(2) 0.042(3) 0.013(2) 0.015(2) 0.011(2)
C1P 0.040(4) 0.039(3) 0.041(4) 0.009(3) 0.011(3) 0.014(3)
C2P 0.041(4) 0.035(3) 0.037(3) 0.006(3) 0.015(3) 0.012(3)
C3P 0.059(5) 0.051(4) 0.039(4) 0.011(3) 0.021(4) 0.015(4)
C4P 0.051(5) 0.062(5) 0.051(5) 0.013(4) 0.027(4) 0.014(4)
C5P 0.033(4) 0.055(4) 0.063(5) 0.011(4) 0.011(4) 0.006(3)
C6P 0.040(4) 0.048(4) 0.046(4) 0.008(3) 0.010(3) 0.009(3)
C13P 0.052(5) 0.042(3) 0.036(4) 0.016(3) 0.010(3) 0.017(3)
C14P 0.060(6) 0.052(4) 0.059(5) 0.006(4) 0.017(5) 0.006(4)
C15P 0.091(8) 0.046(4) 0.065(6) 0.001(4) 0.025(6) 0.013(5)
C16P 0.106(10) 0.063(6) 0.071(7) 0.019(5) 0.039(7) 0.044(6)
C17P 0.077(8) 0.081(7) 0.087(8) 0.028(6) 0.031(6) 0.049(6)
C18P 0.054(5) 0.062(5) 0.060(6) 0.020(4) 0.010(4) 0.020(4)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C2P 2.018(8) . ?
Pt1 P1 2.1449(18) . ?
Pt1 Cl1 2.4054(18) 2_666 ?
Pt1 Cl1 2.439(2) . ?
Cl1 Pt1 2.4053(18) 2_666 ?
P1 O2 1.576(5) . ?
P1 O1 1.583(6) . ?
P1 O3 1.589(5) . ?
O1 C1P 1.426(9) . ?
O2 C7Q 1.349(7) . ?
O2 C7P 1.445(7) . ?
O3 C13P 1.414(9) . ?
C1P C6P 1.380(11) . ?
C1P C2P 1.386(11) . ?
C2P C3P 1.390(10) . ?
C3P C4P 1.402(13) . ?
C3P H3P 0.9300 . ?
C4P C5P 1.370(13) . ?
C4P H4P 0.9300 . ?
C5P C6P 1.393(12) . ?
C5P H5P 0.9300 . ?
C6P H6P 0.9300 . ?
C7P C12P 1.3599 . ?
C7P C8P 1.3751 . ?
C8P C9P 1.3738 . ?
C8P H8P 0.9300 . ?
C9P C10P 1.3590 . ?
C9P H9P 0.9300 . ?
C10P C11P 1.3368 . ?
C10P H10P 0.9300 . ?
C11P C12P 1.3641 . ?
C11P H11P 0.9300 . ?
C12P H12P 0.9300 . ?
C7Q C12Q 1.3600 . ?
C7Q C8Q 1.3751 . ?
C8Q C9Q 1.3738 . ?
C8Q H8Q 0.9300 . ?
C9Q C10Q 1.3590 . ?
C9Q H9Q 0.9300 . ?
C10Q C11Q 1.3367 . ?
C10Q H10Q 0.9300 . ?
C11Q C12Q 1.3640 . ?
C11Q H11Q 0.9300 . ?
C12Q H12Q 0.9300 . ?
C13P C18P 1.354(13) . ?
C13P C14P 1.370(12) . ?
C14P C15P 1.394(14) . ?
C14P H14P 0.9300 . ?
C15P C16P 1.400(18) . ?
C15P H15P 0.9300 . ?
C16P C17P 1.352(17) . ?
C16P H16P 0.9300 . ?
C17P C18P 1.395(15) . ?
C17P H17P 0.9300 . ?
C18P H18P 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
C2P Pt1 P1 81.8(2) . . ?
C2P Pt1 Cl1 97.0(2) . 2_666 ?
P1 Pt1 Cl1 177.42(7) . 2_666 ?
C2P Pt1 Cl1 179.2(2) . . ?
P1 Pt1 Cl1 97.69(7) . . ?
Cl1 Pt1 Cl1 83.53(6) 2_666 . ?
Pt1 Cl1 Pt1 96.47(6) 2_666 . ?
O2 P1 O1 105.2(3) . . ?
O2 P1 O3 94.4(3) . . ?
O1 P1 O3 106.9(3) . . ?
O2 P1 Pt1 120.5(2) . . ?
O1 P1 Pt1 108.2(2) . . ?
O3 P1 Pt1 120.0(2) . . ?
C1P O1 P1 114.1(5) . . ?
C7Q O2 C7P 9.99(7) . . ?
C7Q O2 P1 132.3(6) . . ?
C7P O2 P1 122.3(5) . . ?
C13P O3 P1 122.2(5) . . ?
C6P C1P C2P 124.9(7) . . ?
C6P C1P O1 117.5(7) . . ?
C2P C1P O1 117.5(7) . . ?
C1P C2P C3P 116.0(8) . . ?
C1P C2P Pt1 118.0(5) . . ?
C3P C2P Pt1 126.0(6) . . ?
C2P C3P C4P 120.3(8) . . ?
C2P C3P H3P 119.9 . . ?
C4P C3P H3P 119.9 . . ?
C5P C4P C3P 121.7(8) . . ?
C5P C4P H4P 119.2 . . ?
C3P C4P H4P 119.2 . . ?
C4P C5P C6P 119.3(8) . . ?
C4P C5P H5P 120.3 . . ?
C6P C5P H5P 120.3 . . ?
C1P C6P C5P 117.7(8) . . ?
C1P C6P H6P 121.2 . . ?
C5P C6P H6P 121.2 . . ?
C12P C7P C8P 118.9 . . ?
C12P C7P O2 115.1(5) . . ?
C8P C7P O2 126.0(5) . . ?
C9P C8P C7P 120.5 . . ?
C9P C8P H8P 119.7 . . ?
C7P C8P H8P 119.7 . . ?
C10P C9P C8P 118.9 . . ?
C10P C9P H9P 120.5 . . ?
C8P C9P H9P 120.5 . . ?
C11P C10P C9P 120.7 . . ?
C11P C10P H10P 119.6 . . ?
C9P C10P H10P 119.6 . . ?
C10P C11P C12P 120.8 . . ?
C10P C11P H11P 119.6 . . ?
C12P C11P H11P 119.6 . . ?
C7P C12P C11P 120.0 . . ?
C7P C12P H12P 120.0 . . ?
C11P C12P H12P 120.0 . . ?
O2 C7Q C12Q 118.3(6) . . ?
O2 C7Q C8Q 122.7(6) . . ?
C12Q C7Q C8Q 118.9 . . ?
C9Q C8Q C7Q 120.5 . . ?
C9Q C8Q H8Q 119.7 . . ?
C7Q C8Q H8Q 119.7 . . ?
C10Q C9Q C8Q 119.0 . . ?
C10Q C9Q H9Q 120.5 . . ?
C8Q C9Q H9Q 120.5 . . ?
C11Q C10Q C9Q 120.7 . . ?
C11Q C10Q H10Q 119.6 . . ?
C9Q C10Q H10Q 119.6 . . ?
C10Q C11Q C12Q 120.8 . . ?
C10Q C11Q H11Q 119.6 . . ?
C12Q C11Q H11Q 119.6 . . ?
C7Q C12Q C11Q 120.0 . . ?
C7Q C12Q H12Q 120.0 . . ?
C11Q C12Q H12Q 120.0 . . ?
C18P C13P C14P 121.7(9) . . ?
C18P C13P O3 121.0(8) . . ?
C14P C13P O3 117.0(8) . . ?
C13P C14P C15P 119.8(10) . . ?
C13P C14P H14P 120.1 . . ?
C15P C14P H14P 120.1 . . ?
C14P C15P C16P 118.7(10) . . ?
C14P C15P H15P 120.7 . . ?
C16P C15P H15P 120.7 . . ?
C17P C16P C15P 119.9(10) . . ?
C17P C16P H16P 120.0 . . ?
C15P C16P H16P 120.0 . . ?
C16P C17P C18P 121.2(11) . . ?
C16P C17P H17P 119.4 . . ?
C18P C17P H17P 119.4 . . ?
C13P C18P C17P 118.7(10) . . ?
C13P C18P H18P 120.6 . . ?
C17P C18P H18P 120.6 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.777
_refine_diff_density_min         -2.943
_refine_diff_density_rms         0.187
#===END