Electronic Supplementary Material for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'P. Pringle'
'R. Angharad Baber'
'de Vries,Andre H.M.'
'de Vries,Johannes G.'
'A. Orpen'
'von der Luehe,Karl'

_publ_contact_author_name        P.Pringle
_publ_contact_author_address     
;
School of Chemistry
University of Bristol
Cantock's Close
BRISTOL
BS8 1TS
UNITED KINGDOM
;

_publ_contact_author_email       PAUL.PRINGLE@BRIS.AC.UK

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Allosteric effects in asymmetric hydrogenation
catalysis? Asymmetric induction as a function of the substrate and the
backbone flexibility of C1-symmetric diphosphines in rhodium-catalysed
hydrogenations
;

data_2a_spitsad
_database_code_depnum_ccdc_archive 'CCDC 609102'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H26 Cl2 P2 Pt'
_chemical_formula_sum            'C20 H26 Cl2 P2 Pt'
_chemical_formula_weight         594.34
_chemical_absolute_configuration ad

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'
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 2(1)'
_symmetry_space_group_name_Hall  'P 2ybc'

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

_cell_length_a                   8.8106(11)
_cell_length_b                   13.7761(17)
_cell_length_c                   9.1967(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.001(2)
_cell_angle_gamma                90.00
_cell_volume                     1061.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    100
_cell_measurement_theta_min      2.329
_cell_measurement_theta_max      27.405

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    7.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.097122
_exptl_absorpt_correction_T_max  0.250000
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.2
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11225
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4836
_reflns_number_gt                4416
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART V5.054 (Bruker, 1998)'
_computing_cell_refinement       'Bruker SMART V5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT V6.0 (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V6.1 (Bruker AXS, 2000)'
_computing_publication_material  'Bruker SHELXTL V6.1 (Bruker AXS, 2000)'

_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^)+(0.0359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(7)
_refine_ls_number_reflns         4836
_refine_ls_number_parameters     229
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          nan
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_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
Pt1 Pt 0.64675(2) 1.02939(3) 0.655771(19) 0.01744(6) Uani 1 1 d . . .
P1 P 0.38207(15) 1.0231(2) 0.56697(14) 0.0184(3) Uani 1 1 d . . .
Cl1 Cl 0.65709(18) 1.11464(11) 0.43406(16) 0.0256(3) Uani 1 1 d . . .
C1 C 0.3016(7) 0.9547(4) 0.3889(7) 0.0222(12) Uani 1 1 d . . .
Cl2 Cl 0.92783(15) 1.0400(2) 0.76324(17) 0.0288(4) Uani 1 1 d . . .
P2 P 0.62859(18) 0.94635(11) 0.85731(17) 0.0199(3) Uani 1 1 d . . .
C2 C 0.2872(7) 1.0031(4) 0.2511(6) 0.0256(14) Uani 1 1 d . . .
H2 H 0.3138 1.0699 0.2508 0.031 Uiso 1 1 calc R . .
C3 C 0.2330(7) 0.9512(5) 0.1139(7) 0.0301(14) Uani 1 1 d . . .
H3 H 0.2210 0.9833 0.0196 0.036 Uiso 1 1 calc R . .
C4 C 0.1974(8) 0.8549(5) 0.1141(8) 0.0312(15) Uani 1 1 d . . .
H4 H 0.1619 0.8202 0.0204 0.037 Uiso 1 1 calc R . .
C5 C 0.2126(8) 0.8079(5) 0.2495(8) 0.0347(16) Uani 1 1 d . . .
H5 H 0.1869 0.7409 0.2483 0.042 Uiso 1 1 calc R . .
C6 C 0.2644(8) 0.8562(5) 0.3868(8) 0.0283(14) Uani 1 1 d . . .
H6 H 0.2747 0.8227 0.4796 0.034 Uiso 1 1 calc R . .
C7 C 0.2813(7) 1.1399(4) 0.5318(6) 0.0214(12) Uani 1 1 d . . .
C8 C 0.1153(8) 1.1438(5) 0.4692(8) 0.0297(14) Uani 1 1 d . . .
H8 H 0.0545 1.0858 0.4439 0.036 Uiso 1 1 calc R . .
C9 C 0.0400(8) 1.2345(5) 0.4442(9) 0.0346(16) Uani 1 1 d . . .
H9 H -0.0726 1.2384 0.4008 0.041 Uiso 1 1 calc R . .
C10 C 0.1293(8) 1.3183(5) 0.4825(8) 0.0305(15) Uani 1 1 d . . .
H10 H 0.0774 1.3796 0.4647 0.037 Uiso 1 1 calc R . .
C11 C 0.2933(8) 1.3141(4) 0.5466(7) 0.0259(13) Uani 1 1 d . . .
H11 H 0.3535 1.3723 0.5731 0.031 Uiso 1 1 calc R . .
C12 C 0.3695(7) 1.2250(5) 0.5720(7) 0.0257(13) Uani 1 1 d . . .
H12 H 0.4820 1.2219 0.6170 0.031 Uiso 1 1 calc R . .
C13 C 0.3090(7) 0.9633(5) 0.7120(7) 0.0236(13) Uani 1 1 d . . .
H13A H 0.2906 1.0125 0.7831 0.028 Uiso 1 1 calc R . .
H13B H 0.2062 0.9305 0.6613 0.028 Uiso 1 1 calc R . .
C14 C 0.4316(7) 0.8886(5) 0.8015(7) 0.0257(13) Uani 1 1 d . . .
H14A H 0.4312 0.8310 0.7370 0.031 Uiso 1 1 calc R . .
H14B H 0.4050 0.8673 0.8935 0.031 Uiso 1 1 calc R . .
C15 C 0.6504(7) 1.0160(6) 1.0355(6) 0.0251(15) Uani 1 1 d . . .
H15 H 0.5522 1.0052 1.0660 0.030 Uiso 1 1 calc R . .
C16 C 0.7891(8) 0.9674(5) 1.1539(7) 0.0325(15) Uani 1 1 d . . .
H16A H 0.8912 0.9964 1.1517 0.039 Uiso 1 1 calc R . .
H16B H 0.7794 0.9768 1.2574 0.039 Uiso 1 1 calc R . .
C17 C 0.7861(8) 0.8602(5) 1.1169(7) 0.0304(14) Uani 1 1 d . . .
H17A H 0.6922 0.8288 1.1345 0.036 Uiso 1 1 calc R . .
H17B H 0.8838 0.8281 1.1823 0.036 Uiso 1 1 calc R . .
C18 C 0.7767(8) 0.8521(5) 0.9468(7) 0.0263(13) Uani 1 1 d . . .
H18 H 0.8818 0.8740 0.9382 0.032 Uiso 1 1 calc R . .
C19 C 0.6723(11) 1.1262(5) 1.0231(8) 0.046(2) Uani 1 1 d . . .
H19A H 0.6877 1.1564 1.1231 0.069 Uiso 1 1 calc R . .
H19B H 0.5772 1.1537 0.9486 0.069 Uiso 1 1 calc R . .
H19C H 0.7659 1.1387 0.9898 0.069 Uiso 1 1 calc R . .
C20 C 0.7452(9) 0.7511(5) 0.8783(8) 0.0331(15) Uani 1 1 d . . .
H20A H 0.8326 0.7078 0.9325 0.050 Uiso 1 1 calc R . .
H20B H 0.7380 0.7538 0.7699 0.050 Uiso 1 1 calc R . .
H20C H 0.6446 0.7264 0.8884 0.050 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
Pt1 0.01467(9) 0.02116(9) 0.01626(9) 0.00053(14) 0.00445(6) -0.00037(15)
P1 0.0147(5) 0.0224(8) 0.0170(5) 0.0016(10) 0.0034(5) -0.0009(10)
Cl1 0.0270(8) 0.0309(8) 0.0204(7) 0.0032(6) 0.0095(6) -0.0029(6)
C1 0.013(3) 0.024(3) 0.025(3) -0.001(2) -0.001(2) 0.000(2)
Cl2 0.0151(5) 0.0367(12) 0.0327(7) 0.0036(9) 0.0048(5) -0.0008(8)
P2 0.0189(7) 0.0223(8) 0.0184(7) 0.0015(6) 0.0058(6) 0.0016(6)
C2 0.029(3) 0.024(4) 0.021(3) 0.002(2) 0.004(3) 0.001(2)
C3 0.021(3) 0.049(4) 0.017(3) -0.004(3) 0.001(3) 0.002(3)
C4 0.019(3) 0.040(4) 0.026(3) -0.010(3) -0.006(3) 0.006(3)
C5 0.030(4) 0.027(3) 0.040(4) 0.000(3) 0.000(3) 0.003(3)
C6 0.023(3) 0.025(3) 0.031(3) 0.006(3) 0.001(3) 0.002(3)
C7 0.025(3) 0.022(3) 0.015(3) 0.001(2) 0.003(2) 0.004(2)
C8 0.018(3) 0.031(4) 0.038(4) -0.002(3) 0.006(3) -0.003(3)
C9 0.017(3) 0.040(4) 0.047(4) 0.000(3) 0.010(3) 0.005(3)
C10 0.033(4) 0.026(3) 0.033(4) 0.002(3) 0.010(3) 0.009(3)
C11 0.028(3) 0.022(3) 0.028(3) -0.001(2) 0.010(3) -0.002(3)
C12 0.019(3) 0.031(4) 0.028(3) -0.001(3) 0.008(3) 0.000(3)
C13 0.021(3) 0.030(3) 0.021(3) 0.008(2) 0.008(3) -0.001(2)
C14 0.019(3) 0.030(3) 0.028(3) 0.009(3) 0.007(3) -0.003(2)
C15 0.027(3) 0.032(5) 0.018(2) 0.000(3) 0.010(2) 0.000(3)
C16 0.031(4) 0.040(4) 0.022(3) -0.007(3) 0.001(3) -0.003(3)
C17 0.032(4) 0.035(4) 0.023(3) 0.004(3) 0.007(3) 0.006(3)
C18 0.021(3) 0.028(3) 0.027(3) 0.004(3) 0.004(3) 0.005(3)
C19 0.075(6) 0.035(4) 0.032(4) 0.000(3) 0.023(4) 0.004(4)
C20 0.039(4) 0.028(4) 0.031(4) 0.003(3) 0.008(3) 0.005(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2217(13) . ?
Pt1 P2 2.2256(15) . ?
Pt1 Cl2 2.3703(14) . ?
Pt1 Cl1 2.3790(14) . ?
P1 C7 1.818(6) . ?
P1 C1 1.831(6) . ?
P1 C13 1.845(6) . ?
C1 C6 1.395(8) . ?
C1 C2 1.403(8) . ?
P2 C14 1.832(6) . ?
P2 C18 1.844(6) . ?
P2 C15 1.857(6) . ?
C2 C3 1.400(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.392(9) . ?
C7 C8 1.398(9) . ?
C8 C9 1.400(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.534(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(9) . ?
C15 C19 1.538(11) . ?
C15 H15 1.0000 . ?
C16 C17 1.514(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.544(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.518(9) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
P1 Pt1 P2 87.05(6) . . ?
P1 Pt1 Cl2 176.80(7) . . ?
P2 Pt1 Cl2 91.10(6) . . ?
P1 Pt1 Cl1 91.04(6) . . ?
P2 Pt1 Cl1 177.69(6) . . ?
Cl2 Pt1 Cl1 90.87(6) . . ?
C7 P1 C1 105.3(3) . . ?
C7 P1 C13 105.3(3) . . ?
C1 P1 C13 106.9(3) . . ?
C7 P1 Pt1 115.5(2) . . ?
C1 P1 Pt1 114.9(2) . . ?
C13 P1 Pt1 108.2(2) . . ?
C6 C1 C2 119.6(6) . . ?
C6 C1 P1 122.5(5) . . ?
C2 C1 P1 117.7(5) . . ?
C14 P2 C18 107.3(3) . . ?
C14 P2 C15 107.6(3) . . ?
C18 P2 C15 96.0(3) . . ?
C14 P2 Pt1 107.2(2) . . ?
C18 P2 Pt1 120.7(2) . . ?
C15 P2 Pt1 117.0(3) . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 121.1(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.6(6) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C12 C7 C8 120.3(5) . . ?
C12 C7 P1 119.8(5) . . ?
C8 C7 P1 119.9(5) . . ?
C7 C8 C9 119.0(6) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 120.0(6) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 P1 110.0(4) . . ?
C14 C13 H13A 109.7 . . ?
P1 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
P1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 P2 108.0(4) . . ?
C13 C14 H14A 110.1 . . ?
P2 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
P2 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C16 C15 C19 113.4(6) . . ?
C16 C15 P2 104.2(5) . . ?
C19 C15 P2 115.2(4) . . ?
C16 C15 H15 107.9 . . ?
C19 C15 H15 107.9 . . ?
P2 C15 H15 107.9 . . ?
C17 C16 C15 108.3(6) . . ?
C17 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C16 C17 C18 106.8(5) . . ?
C16 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
C16 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C20 C18 C17 115.6(5) . . ?
C20 C18 P2 116.5(5) . . ?
C17 C18 P2 102.2(4) . . ?
C20 C18 H18 107.3 . . ?
C17 C18 H18 107.3 . . ?
P2 C18 H18 107.3 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pt1 P1 C7 121.3(2) . . . . ?
Cl1 Pt1 P1 C7 -60.0(2) . . . . ?
P2 Pt1 P1 C1 -115.8(3) . . . . ?
Cl1 Pt1 P1 C1 62.9(2) . . . . ?
P2 Pt1 P1 C13 3.6(2) . . . . ?
Cl1 Pt1 P1 C13 -177.7(2) . . . . ?
C7 P1 C1 C6 -139.4(5) . . . . ?
C13 P1 C1 C6 -27.7(6) . . . . ?
Pt1 P1 C1 C6 92.4(5) . . . . ?
C7 P1 C1 C2 44.7(5) . . . . ?
C13 P1 C1 C2 156.4(5) . . . . ?
Pt1 P1 C1 C2 -83.5(5) . . . . ?
P1 Pt1 P2 C14 19.3(2) . . . . ?
Cl2 Pt1 P2 C14 -163.3(2) . . . . ?
P1 Pt1 P2 C18 142.4(3) . . . . ?
Cl2 Pt1 P2 C18 -40.2(3) . . . . ?
P1 Pt1 P2 C15 -101.6(2) . . . . ?
Cl2 Pt1 P2 C15 75.8(2) . . . . ?
C6 C1 C2 C3 1.0(9) . . . . ?
P1 C1 C2 C3 177.1(5) . . . . ?
C1 C2 C3 C4 -1.1(9) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
C3 C4 C5 C6 -0.3(11) . . . . ?
C4 C5 C6 C1 0.3(10) . . . . ?
C2 C1 C6 C5 -0.6(9) . . . . ?
P1 C1 C6 C5 -176.4(5) . . . . ?
C1 P1 C7 C12 -132.9(5) . . . . ?
C13 P1 C7 C12 114.3(5) . . . . ?
Pt1 P1 C7 C12 -5.1(5) . . . . ?
C1 P1 C7 C8 49.1(5) . . . . ?
C13 P1 C7 C8 -63.7(5) . . . . ?
Pt1 P1 C7 C8 177.0(4) . . . . ?
C12 C7 C8 C9 1.6(9) . . . . ?
P1 C7 C8 C9 179.5(5) . . . . ?
C7 C8 C9 C10 -0.6(10) . . . . ?
C8 C9 C10 C11 -0.4(11) . . . . ?
C9 C10 C11 C12 0.4(10) . . . . ?
C10 C11 C12 C7 0.6(9) . . . . ?
C8 C7 C12 C11 -1.6(9) . . . . ?
P1 C7 C12 C11 -179.5(5) . . . . ?
C7 P1 C13 C14 -155.2(4) . . . . ?
C1 P1 C13 C14 93.1(5) . . . . ?
Pt1 P1 C13 C14 -31.2(5) . . . . ?
P1 C13 C14 P2 47.1(5) . . . . ?
C18 P2 C14 C13 -174.2(4) . . . . ?
C15 P2 C14 C13 83.5(5) . . . . ?
Pt1 P2 C14 C13 -43.2(5) . . . . ?
C14 P2 C15 C16 116.9(5) . . . . ?
C18 P2 C15 C16 6.6(5) . . . . ?
Pt1 P2 C15 C16 -122.4(4) . . . . ?
C14 P2 C15 C19 -118.3(5) . . . . ?
C18 P2 C15 C19 131.4(5) . . . . ?
Pt1 P2 C15 C19 2.4(6) . . . . ?
C19 C15 C16 C17 -159.3(5) . . . . ?
P2 C15 C16 C17 -33.2(6) . . . . ?
C15 C16 C17 C18 51.6(7) . . . . ?
C16 C17 C18 C20 -170.4(6) . . . . ?
C16 C17 C18 P2 -42.8(6) . . . . ?
C14 P2 C18 C20 36.9(6) . . . . ?
C15 P2 C18 C20 147.4(5) . . . . ?
Pt1 P2 C18 C20 -86.2(5) . . . . ?
C14 P2 C18 C17 -90.1(5) . . . . ?
C15 P2 C18 C17 20.4(5) . . . . ?
Pt1 P2 C18 C17 146.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.122

# Attachment '2b.cif'

data_2b_screamsad
_database_code_depnum_ccdc_archive 'CCDC 609103'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H28 Cl2 P2 Pt'
_chemical_formula_sum            'C21 H28 Cl2 P2 Pt'
_chemical_formula_weight         608.36
_chemical_absolute_configuration ad

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'
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'
_symmetry_space_group_name_Hall  'P 2ybc'

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

_cell_length_a                   8.9411(11)
_cell_length_b                   11.7365(14)
_cell_length_c                   11.1592(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.754(2)
_cell_angle_gamma                90.00
_cell_volume                     1121.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.379
_cell_measurement_theta_max      21.611

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    6.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.131708
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.2
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11948
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_sigmaI/netI    0.1367
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         27.58
_reflns_number_total             5015
_reflns_number_gt                3520
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART V5.054 (Bruker, 1998)'
_computing_cell_refinement       'Bruker SMART V5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT V6.0 (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V6.1 (Bruker AXS, 2000)'
_computing_publication_material  'Bruker SHELXTL V6.1 (Bruker AXS, 2000)'

_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^)+(0.0435P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(14)
_refine_ls_number_reflns         5015
_refine_ls_number_parameters     294
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.968
_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
Pt1 Pt 0.21732(5) 0.64723(9) 0.25175(4) 0.02292(12) Uani 1 1 d . A .
P1 P 0.1892(4) 0.7969(3) 0.1248(3) 0.0301(9) Uani 1 1 d D . .
P2 P 0.1457(4) 0.7387(3) 0.4027(3) 0.0268(8) Uani 1 1 d . . .
Cl1 Cl 0.2463(4) 0.4825(3) 0.3777(3) 0.0378(9) Uani 1 1 d . . .
Cl2 Cl 0.2795(4) 0.5355(3) 0.0965(3) 0.0353(9) Uani 1 1 d . . .
C1A C 0.0017(18) 0.7967(18) -0.0021(16) 0.036(5) Uani 0.76(3) 1 d PDU A 1
H1A H -0.0489 0.8722 0.0009 0.044 Uiso 0.76(3) 1 calc PR A 1
C2A C 0.049(3) 0.794(2) -0.124(2) 0.043(5) Uani 0.76(3) 1 d PU A 1
H2A1 H 0.0611 0.7138 -0.1484 0.052 Uiso 0.76(3) 1 calc PR A 1
H2A2 H -0.0332 0.8302 -0.1927 0.052 Uiso 0.76(3) 1 calc PR A 1
C3A C 0.200(3) 0.857(2) -0.102(2) 0.045(5) Uani 0.76(3) 1 d PU A 1
H3A1 H 0.1851 0.9394 -0.0910 0.054 Uiso 0.76(3) 1 calc PR A 1
H3A2 H 0.2445 0.8463 -0.1729 0.054 Uiso 0.76(3) 1 calc PR A 1
C4A C 0.308(2) 0.8061(19) 0.0171(18) 0.038(5) Uani 0.76(3) 1 d PDU A 1
H4A H 0.3313 0.7263 -0.0032 0.046 Uiso 0.76(3) 1 calc PR A 1
C5A C -0.119(3) 0.7050(17) 0.003(2) 0.054(6) Uani 0.76(3) 1 d PDU A 1
H5A1 H -0.2137 0.7163 -0.0662 0.080 Uiso 0.76(3) 1 calc PR A 1
H5A2 H -0.1438 0.7107 0.0828 0.080 Uiso 0.76(3) 1 calc PR A 1
H5A3 H -0.0752 0.6295 -0.0038 0.080 Uiso 0.76(3) 1 calc PR A 1
C6A C 0.466(2) 0.8660(19) 0.072(2) 0.052(6) Uani 0.76(3) 1 d PDU A 1
H6A1 H 0.5193 0.8739 0.0070 0.078 Uiso 0.76(3) 1 calc PR A 1
H6A2 H 0.5310 0.8207 0.1415 0.078 Uiso 0.76(3) 1 calc PR A 1
H6A3 H 0.4487 0.9417 0.1027 0.078 Uiso 0.76(3) 1 calc PR A 1
C1B C 0.039(5) 0.827(4) -0.023(3) 0.015(11) Uani 0.24(3) 1 d PDU A 2
H1B H -0.0148 0.9004 -0.0156 0.019 Uiso 0.24(3) 1 calc PR A 2
C2B C 0.108(8) 0.834(5) -0.115(5) 0.018(10) Uani 0.24(3) 1 d PU A 2
H2B1 H 0.0398 0.8778 -0.1860 0.021 Uiso 0.24(3) 1 calc PR A 2
H2B2 H 0.1213 0.7565 -0.1455 0.021 Uiso 0.24(3) 1 calc PR A 2
C3B C 0.267(7) 0.893(5) -0.068(5) 0.017(10) Uani 0.24(3) 1 d PU A 2
H3B1 H 0.2552 0.9738 -0.0484 0.021 Uiso 0.24(3) 1 calc PR A 2
H3B2 H 0.3259 0.8872 -0.1305 0.021 Uiso 0.24(3) 1 calc PR A 2
C4B C 0.355(4) 0.818(5) 0.062(4) 0.019(11) Uani 0.24(3) 1 d PDU A 2
H4B H 0.3720 0.7414 0.0295 0.023 Uiso 0.24(3) 1 calc PR A 2
C5B C -0.078(7) 0.728(5) -0.039(6) 0.034(13) Uani 0.24(3) 1 d PDU A 2
H5B1 H -0.1515 0.7306 -0.1230 0.052 Uiso 0.24(3) 1 calc PR A 2
H5B2 H -0.1347 0.7337 0.0237 0.052 Uiso 0.24(3) 1 calc PR A 2
H5B3 H -0.0206 0.6552 -0.0280 0.052 Uiso 0.24(3) 1 calc PR A 2
C6B C 0.520(5) 0.854(4) 0.142(5) 0.019(11) Uani 0.24(3) 1 d PDU A 2
H6B1 H 0.5956 0.8371 0.0962 0.028 Uiso 0.24(3) 1 calc PR A 2
H6B2 H 0.5471 0.8116 0.2208 0.028 Uiso 0.24(3) 1 calc PR A 2
H6B3 H 0.5205 0.9359 0.1592 0.028 Uiso 0.24(3) 1 calc PR A 2
C7 C 0.1939(18) 0.9359(11) 0.1969(14) 0.041(4) Uani 1 1 d . A .
H7A H 0.3004 0.9499 0.2528 0.049 Uiso 1 1 calc R . .
H7B H 0.1714 0.9949 0.1308 0.049 Uiso 1 1 calc R . .
C8 C 0.0776(18) 0.9474(13) 0.2720(13) 0.045(4) Uani 1 1 d . . .
H8A H 0.0580 1.0293 0.2825 0.054 Uiso 1 1 calc R A .
H8B H -0.0225 0.9122 0.2246 0.054 Uiso 1 1 calc R . .
C9 C 0.1333(17) 0.8922(10) 0.3996(13) 0.033(3) Uani 1 1 d . A .
H9A H 0.0621 0.9155 0.4486 0.040 Uiso 1 1 calc R . .
H9B H 0.2380 0.9230 0.4430 0.040 Uiso 1 1 calc R . .
C10 C -0.0473(14) 0.6947(10) 0.4054(12) 0.027(3) Uani 1 1 d . A .
C11 C -0.1329(15) 0.6193(10) 0.3199(13) 0.032(4) Uani 1 1 d . . .
H11 H -0.0897 0.5870 0.2592 0.039 Uiso 1 1 calc R A .
C12 C -0.2865(15) 0.5884(12) 0.3208(14) 0.039(4) Uani 1 1 d . A .
H12 H -0.3463 0.5386 0.2580 0.047 Uiso 1 1 calc R . .
C13 C -0.3492(16) 0.6291(13) 0.4103(15) 0.041(4) Uani 1 1 d . . .
H13 H -0.4498 0.6061 0.4138 0.050 Uiso 1 1 calc R A .
C14 C -0.2604(16) 0.7044(13) 0.4945(15) 0.045(4) Uani 1 1 d . A .
H14 H -0.3035 0.7354 0.5559 0.054 Uiso 1 1 calc R . .
C15 C -0.1134(16) 0.7381(12) 0.4962(14) 0.039(4) Uani 1 1 d . . .
H15 H -0.0566 0.7901 0.5578 0.047 Uiso 1 1 calc R A .
C16 C 0.2708(14) 0.7123(10) 0.5625(12) 0.025(3) Uani 1 1 d . A .
C17 C 0.2320(15) 0.6309(17) 0.6360(11) 0.035(4) Uani 1 1 d . . .
H17 H 0.1390 0.5877 0.6051 0.042 Uiso 1 1 calc R A .
C18 C 0.3288(17) 0.6118(11) 0.7555(14) 0.041(4) Uani 1 1 d . A .
H18 H 0.3016 0.5552 0.8063 0.049 Uiso 1 1 calc R . .
C19 C 0.4616(17) 0.6725(16) 0.8010(13) 0.048(6) Uani 1 1 d . . .
H19 H 0.5274 0.6570 0.8828 0.058 Uiso 1 1 calc R A .
C20 C 0.5035(16) 0.7580(12) 0.7292(13) 0.036(3) Uani 1 1 d . A .
H20 H 0.5947 0.8028 0.7619 0.043 Uiso 1 1 calc R . .
C21 C 0.4045(15) 0.7755(12) 0.6056(12) 0.032(3) Uani 1 1 d . . .
H21 H 0.4311 0.8307 0.5530 0.039 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 0.0237(2) 0.0201(2) 0.0254(2) -0.0015(4) 0.00783(15) 0.0009(5)
P1 0.039(2) 0.023(2) 0.030(2) 0.0024(16) 0.0133(19) 0.0043(17)
P2 0.031(2) 0.025(2) 0.025(2) -0.0017(15) 0.0076(17) 0.0010(16)
Cl1 0.055(2) 0.0209(19) 0.042(2) 0.0053(16) 0.021(2) 0.0014(17)
Cl2 0.042(2) 0.030(2) 0.040(2) -0.0054(17) 0.0206(19) 0.0022(17)
C1A 0.040(8) 0.036(9) 0.032(8) 0.015(7) 0.008(7) 0.001(6)
C2A 0.049(8) 0.041(9) 0.037(8) 0.006(7) 0.010(6) 0.011(7)
C3A 0.055(8) 0.051(10) 0.036(8) 0.013(7) 0.023(6) 0.004(7)
C4A 0.042(7) 0.040(9) 0.037(8) 0.002(7) 0.018(6) -0.003(6)
C5A 0.049(9) 0.057(10) 0.050(10) 0.006(7) 0.008(7) -0.011(7)
C6A 0.049(8) 0.068(10) 0.046(10) 0.003(8) 0.024(7) -0.010(7)
C1B 0.018(13) 0.014(14) 0.013(14) 0.000(9) 0.003(9) 0.006(8)
C2B 0.017(12) 0.019(14) 0.015(12) 0.005(9) 0.001(7) 0.001(8)
C3B 0.017(12) 0.015(14) 0.019(13) 0.000(9) 0.003(8) 0.002(8)
C4B 0.020(13) 0.014(14) 0.019(13) 0.000(9) 0.000(8) 0.003(9)
C5B 0.030(15) 0.037(16) 0.034(16) 0.002(9) 0.007(10) -0.010(9)
C6B 0.020(13) 0.014(14) 0.021(14) -0.001(9) 0.003(8) 0.004(9)
C7 0.069(11) 0.021(8) 0.045(9) -0.004(7) 0.036(9) -0.008(7)
C8 0.060(10) 0.042(10) 0.038(9) 0.014(7) 0.022(8) 0.030(8)
C9 0.047(9) 0.014(7) 0.038(9) -0.005(6) 0.011(7) -0.004(6)
C10 0.018(7) 0.029(7) 0.027(7) 0.004(6) -0.005(6) -0.002(5)
C11 0.028(7) 0.031(11) 0.040(8) -0.002(6) 0.012(6) -0.002(6)
C12 0.023(8) 0.043(9) 0.043(9) -0.003(7) -0.002(7) -0.008(6)
C13 0.030(7) 0.020(12) 0.074(10) 0.006(8) 0.016(7) -0.004(7)
C14 0.030(9) 0.055(10) 0.059(11) -0.002(8) 0.027(9) 0.007(7)
C15 0.039(9) 0.039(9) 0.047(10) -0.010(7) 0.024(8) 0.000(7)
C16 0.016(7) 0.024(7) 0.036(8) -0.002(6) 0.010(6) 0.003(5)
C17 0.038(7) 0.048(13) 0.018(6) 0.004(8) 0.008(5) -0.002(9)
C18 0.043(9) 0.039(11) 0.047(9) 0.012(7) 0.020(8) -0.004(6)
C19 0.044(9) 0.073(17) 0.027(7) -0.004(8) 0.011(7) 0.018(9)
C20 0.031(8) 0.038(9) 0.034(9) -0.002(7) 0.002(7) -0.001(7)
C21 0.030(8) 0.038(9) 0.031(8) 0.005(7) 0.013(7) 0.002(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 P1 2.225(4) . ?
Pt1 P2 2.241(3) . ?
Pt1 Cl1 2.359(3) . ?
Pt1 Cl2 2.364(3) . ?
P1 C7 1.814(14) . ?
P1 C4A 1.823(13) . ?
P1 C4B 1.833(18) . ?
P1 C1B 1.833(18) . ?
P1 C1A 1.856(14) . ?
P2 C9 1.804(12) . ?
P2 C10 1.810(13) . ?
P2 C16 1.838(13) . ?
C1A C5A 1.534(10) . ?
C1A C2A 1.54(3) . ?
C1A H1A 1.0000 . ?
C2A C3A 1.50(3) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.52(3) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C6A 1.539(10) . ?
C4A H4A 1.0000 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C1B C2B 1.35(7) . ?
C1B C5B 1.537(10) . ?
C1B H1B 1.0000 . ?
C2B C3B 1.53(7) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.68(7) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C6B 1.540(10) . ?
C4B H4B 1.0000 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7 C8 1.517(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.513(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.364(16) . ?
C10 C15 1.406(17) . ?
C11 C12 1.423(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.366(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(18) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.368(18) . ?
C16 C21 1.370(17) . ?
C17 C18 1.383(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.353(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.40(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.423(18) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

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
P1 Pt1 P2 95.51(13) . . ?
P1 Pt1 Cl1 177.13(15) . . ?
P2 Pt1 Cl1 87.18(12) . . ?
P1 Pt1 Cl2 88.78(13) . . ?
P2 Pt1 Cl2 174.50(14) . . ?
Cl1 Pt1 Cl2 88.47(13) . . ?
C7 P1 C4A 107.2(8) . . ?
C7 P1 C4B 97.4(19) . . ?
C4A P1 C4B 18.0(14) . . ?
C7 P1 C1B 98.2(17) . . ?
C4A P1 C1B 79.3(18) . . ?
C4B P1 C1B 96(2) . . ?
C7 P1 C1A 103.9(9) . . ?
C4A P1 C1A 93.9(8) . . ?
C4B P1 C1A 111.2(15) . . ?
C1B P1 C1A 17.9(15) . . ?
C7 P1 Pt1 116.3(5) . . ?
C4A P1 Pt1 119.1(8) . . ?
C4B P1 Pt1 113.4(18) . . ?
C1B P1 Pt1 129.9(17) . . ?
C1A P1 Pt1 113.3(6) . . ?
C9 P2 C10 103.4(6) . . ?
C9 P2 C16 101.7(6) . . ?
C10 P2 C16 104.6(6) . . ?
C9 P2 Pt1 119.6(5) . . ?
C10 P2 Pt1 110.9(4) . . ?
C16 P2 Pt1 115.0(4) . . ?
C5A C1A C2A 113.0(17) . . ?
C5A C1A P1 117.5(13) . . ?
C2A C1A P1 105.0(12) . . ?
C5A C1A H1A 106.9 . . ?
C2A C1A H1A 106.9 . . ?
P1 C1A H1A 106.9 . . ?
C3A C2A C1A 107.7(17) . . ?
C3A C2A H2A1 110.2 . . ?
C1A C2A H2A1 110.2 . . ?
C3A C2A H2A2 110.2 . . ?
C1A C2A H2A2 110.2 . . ?
H2A1 C2A H2A2 108.5 . . ?
C2A C3A C4A 105.4(16) . . ?
C2A C3A H3A1 110.7 . . ?
C4A C3A H3A1 110.7 . . ?
C2A C3A H3A2 110.7 . . ?
C4A C3A H3A2 110.7 . . ?
H3A1 C3A H3A2 108.8 . . ?
C3A C4A C6A 116.6(17) . . ?
C3A C4A P1 104.8(13) . . ?
C6A C4A P1 114.0(12) . . ?
C3A C4A H4A 107.0 . . ?
C6A C4A H4A 107.0 . . ?
P1 C4A H4A 107.0 . . ?
C2B C1B C5B 113(5) . . ?
C2B C1B P1 109(3) . . ?
C5B C1B P1 105(3) . . ?
C2B C1B H1B 109.9 . . ?
C5B C1B H1B 109.9 . . ?
P1 C1B H1B 109.9 . . ?
C1B C2B C3B 110(5) . . ?
C1B C2B H2B1 109.6 . . ?
C3B C2B H2B1 109.6 . . ?
C1B C2B H2B2 109.6 . . ?
C3B C2B H2B2 109.6 . . ?
H2B1 C2B H2B2 108.1 . . ?
C2B C3B C4B 103(4) . . ?
C2B C3B H3B1 111.2 . . ?
C4B C3B H3B1 111.2 . . ?
C2B C3B H3B2 111.2 . . ?
C4B C3B H3B2 111.2 . . ?
H3B1 C3B H3B2 109.1 . . ?
C6B C4B C3B 119(4) . . ?
C6B C4B P1 124(3) . . ?
C3B C4B P1 100(3) . . ?
C6B C4B H4B 103.7 . . ?
C3B C4B H4B 103.7 . . ?
P1 C4B H4B 103.7 . . ?
C1B C5B H5B1 109.5 . . ?
C1B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C1B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C4B C6B H6B1 109.5 . . ?
C4B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C4B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C8 C7 P1 113.2(10) . . ?
C8 C7 H7A 108.9 . . ?
P1 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
P1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 112.9(12) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 P2 116.6(10) . . ?
C8 C9 H9A 108.1 . . ?
P2 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
P2 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C15 118.1(12) . . ?
C11 C10 P2 121.3(10) . . ?
C15 C10 P2 120.6(10) . . ?
C10 C11 C12 120.6(12) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 121.1(13) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 116.7(13) . . ?
C12 C13 H13 121.6 . . ?
C14 C13 H13 121.6 . . ?
C13 C14 C15 124.2(14) . . ?
C13 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C14 C15 C10 119.2(14) . . ?
C14 C15 H15 120.4 . . ?
C10 C15 H15 120.4 . . ?
C17 C16 C21 120.9(13) . . ?
C17 C16 P2 120.7(10) . . ?
C21 C16 P2 118.3(10) . . ?
C16 C17 C18 119.7(14) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 121.0(14) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.8(14) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 117.6(13) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 H20 121.2 . . ?
C16 C21 C20 119.9(12) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pt1 P1 C7 21.2(6) . . . . ?
Cl1 Pt1 P1 C7 -179(100) . . . . ?
Cl2 Pt1 P1 C7 -162.2(6) . . . . ?
P2 Pt1 P1 C4A 152.0(8) . . . . ?
Cl1 Pt1 P1 C4A -48(3) . . . . ?
Cl2 Pt1 P1 C4A -31.5(8) . . . . ?
P2 Pt1 P1 C4B 132.9(18) . . . . ?
Cl1 Pt1 P1 C4B -67(3) . . . . ?
Cl2 Pt1 P1 C4B -50.5(18) . . . . ?
P2 Pt1 P1 C1B -107(2) . . . . ?
Cl1 Pt1 P1 C1B 52(4) . . . . ?
Cl2 Pt1 P1 C1B 69(2) . . . . ?
P2 Pt1 P1 C1A -99.1(8) . . . . ?
Cl1 Pt1 P1 C1A 61(3) . . . . ?
Cl2 Pt1 P1 C1A 77.4(8) . . . . ?
P1 Pt1 P2 C9 -13.3(6) . . . . ?
Cl1 Pt1 P2 C9 167.7(6) . . . . ?
Cl2 Pt1 P2 C9 -154.4(15) . . . . ?
P1 Pt1 P2 C10 106.8(4) . . . . ?
Cl1 Pt1 P2 C10 -72.2(4) . . . . ?
Cl2 Pt1 P2 C10 -34.4(16) . . . . ?
P1 Pt1 P2 C16 -134.8(5) . . . . ?
Cl1 Pt1 P2 C16 46.2(5) . . . . ?
Cl2 Pt1 P2 C16 84.1(16) . . . . ?
C7 P1 C1A C5A -119.9(16) . . . . ?
C4A P1 C1A C5A 131.3(17) . . . . ?
C4B P1 C1A C5A 136(3) . . . . ?
C1B P1 C1A C5A 167(8) . . . . ?
Pt1 P1 C1A C5A 7.2(19) . . . . ?
C7 P1 C1A C2A 113.6(14) . . . . ?
C4A P1 C1A C2A 4.8(15) . . . . ?
C4B P1 C1A C2A 10(3) . . . . ?
C1B P1 C1A C2A 40(6) . . . . ?
Pt1 P1 C1A C2A -119.3(12) . . . . ?
C5A C1A C2A C3A -161.2(17) . . . . ?
P1 C1A C2A C3A -32.0(19) . . . . ?
C1A C2A C3A C4A 51(2) . . . . ?
C2A C3A C4A C6A -172.2(17) . . . . ?
C2A C3A C4A P1 -45.1(18) . . . . ?
C7 P1 C4A C3A -83.0(15) . . . . ?
C4B P1 C4A C3A -142(8) . . . . ?
C1B P1 C4A C3A 12(2) . . . . ?
C1A P1 C4A C3A 22.9(15) . . . . ?
Pt1 P1 C4A C3A 142.3(13) . . . . ?
C7 P1 C4A C6A 45.7(18) . . . . ?
C4B P1 C4A C6A -13(7) . . . . ?
C1B P1 C4A C6A 141(2) . . . . ?
C1A P1 C4A C6A 151.5(16) . . . . ?
Pt1 P1 C4A C6A -89.0(17) . . . . ?
C7 P1 C1B C2B 107(4) . . . . ?
C4A P1 C1B C2B 1(4) . . . . ?
C4B P1 C1B C2B 9(4) . . . . ?
C1A P1 C1B C2B -142(9) . . . . ?
Pt1 P1 C1B C2B -118(4) . . . . ?
C7 P1 C1B C5B -131(3) . . . . ?
C4A P1 C1B C5B 123(4) . . . . ?
C4B P1 C1B C5B 131(4) . . . . ?
C1A P1 C1B C5B -21(5) . . . . ?
Pt1 P1 C1B C5B 4(5) . . . . ?
C5B C1B C2B C3B -154(4) . . . . ?
P1 C1B C2B C3B -38(5) . . . . ?
C1B C2B C3B C4B 52(5) . . . . ?
C2B C3B C4B C6B -178(4) . . . . ?
C2B C3B C4B P1 -39(4) . . . . ?
C7 P1 C4B C6B 55(5) . . . . ?
C4A P1 C4B C6B 180(12) . . . . ?
C1B P1 C4B C6B 154(5) . . . . ?
C1A P1 C4B C6B 163(4) . . . . ?
Pt1 P1 C4B C6B -68(5) . . . . ?
C7 P1 C4B C3B -81(3) . . . . ?
C4A P1 C4B C3B 44(6) . . . . ?
C1B P1 C4B C3B 18(3) . . . . ?
C1A P1 C4B C3B 27(4) . . . . ?
Pt1 P1 C4B C3B 157(3) . . . . ?
C4A P1 C7 C8 169.9(12) . . . . ?
C4B P1 C7 C8 -174.6(19) . . . . ?
C1B P1 C7 C8 89(2) . . . . ?
C1A P1 C7 C8 71.4(13) . . . . ?
Pt1 P1 C7 C8 -53.9(12) . . . . ?
P1 C7 C8 C9 79.0(15) . . . . ?
C7 C8 C9 P2 -68.6(16) . . . . ?
C10 P2 C9 C8 -88.5(11) . . . . ?
C16 P2 C9 C8 163.1(10) . . . . ?
Pt1 P2 C9 C8 35.3(13) . . . . ?
C9 P2 C10 C11 126.6(11) . . . . ?
C16 P2 C10 C11 -127.2(10) . . . . ?
Pt1 P2 C10 C11 -2.7(11) . . . . ?
C9 P2 C10 C15 -53.2(12) . . . . ?
C16 P2 C10 C15 52.9(12) . . . . ?
Pt1 P2 C10 C15 177.5(9) . . . . ?
C15 C10 C11 C12 1.9(18) . . . . ?
P2 C10 C11 C12 -178.0(10) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
C11 C12 C13 C14 3(2) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C13 C14 C15 C10 1(2) . . . . ?
C11 C10 C15 C14 -0.8(19) . . . . ?
P2 C10 C15 C14 179.1(11) . . . . ?
C9 P2 C16 C17 133.6(11) . . . . ?
C10 P2 C16 C17 26.2(12) . . . . ?
Pt1 P2 C16 C17 -95.7(10) . . . . ?
C9 P2 C16 C21 -47.0(11) . . . . ?
C10 P2 C16 C21 -154.4(10) . . . . ?
Pt1 P2 C16 C21 83.7(10) . . . . ?
C21 C16 C17 C18 0(2) . . . . ?
P2 C16 C17 C18 179.4(11) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C17 C16 C21 C20 -1.2(19) . . . . ?
P2 C16 C21 C20 179.4(9) . . . . ?
C19 C20 C21 C16 2.3(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.210