# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6_CCDC-1411539
_database_code_depnum_ccdc_archive 'CCDC 1411539'
_audit_update_record             
;
2016-08-11 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H32 Cl2 O2 P2 Pd, 2(C H Cl3)'
_chemical_formula_sum            'C46 H34 Cl8 O2 P2 Pd'
_chemical_formula_weight         1070.67

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   15.9124(13)
_cell_length_b                   13.8647(11)
_cell_length_c                   20.3717(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.1970(10)
_cell_angle_gamma                90.00
_cell_volume                     4393.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(1)
_cell_measurement_reflns_used    16324
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.75

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7358
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_process_details   'Bruker SADABS V2.05'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(1)
_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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48164
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.00
_reflns_number_total             9569
_reflns_number_gt                8783
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0687P)²+19.0333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9569
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
C1 C 0.1562(3) 0.6612(3) 0.3825(2) 0.0214(8) Uani 1 1 d . . .
C2 C 0.2213(2) 0.8249(3) 0.47455(18) 0.0161(7) Uani 1 1 d . . .
C3 C 0.1668(2) 0.8845(3) 0.42819(19) 0.0215(8) Uani 1 1 d . . .
H3 H 0.1282 0.8564 0.3912 0.026 Uiso 1 1 calc R . .
C4 C 0.1588(2) 0.6477(3) 0.52139(19) 0.0202(8) Uani 1 1 d . . .
C5 C 0.5039(2) 0.8272(3) 0.56369(18) 0.0161(7) Uani 1 1 d . . .
C6 C 0.5756(2) 0.8869(3) 0.56525(19) 0.0186(7) Uani 1 1 d . . .
H6 H 0.6265 0.8598 0.5557 0.022 Uiso 1 1 calc R . .
C7 C 0.5556(3) 0.6396(3) 0.6183(2) 0.0217(8) Uani 1 1 d . . .
C8 C 0.5993(3) 0.6938(3) 0.4956(2) 0.0209(8) Uani 1 1 d . . .
C9 C 0.5741(2) 0.9848(3) 0.58051(19) 0.0203(8) Uani 1 1 d . . .
H9 H 0.6242 1.0230 0.5828 0.024 Uiso 1 1 calc R . .
C10 C 0.4991(2) 1.0265(3) 0.59238(17) 0.0172(7) Uani 1 1 d . . .
H10 H 0.4969 1.0936 0.6013 0.021 Uiso 1 1 calc R . .
C11 C 0.4279(2) 0.9686(3) 0.59107(17) 0.0145(7) Uani 1 1 d . . .
C12 C 0.3400(2) 1.0052(3) 0.59912(18) 0.0159(7) Uani 1 1 d . . .
H12 H 0.3384 1.0768 0.6050 0.019 Uiso 1 1 calc R . .
C13 C 0.2766(2) 0.9698(3) 0.53653(18) 0.0161(7) Uani 1 1 d . . .
C14 C 0.2232(2) 1.0273(3) 0.49002(19) 0.0194(7) Uani 1 1 d . . .
H14 H 0.2238 1.0954 0.4951 0.023 Uiso 1 1 calc R . .
C15 C 0.1688(3) 0.9839(3) 0.4358(2) 0.0227(8) Uani 1 1 d . . .
H15 H 0.1323 1.0229 0.4034 0.027 Uiso 1 1 calc R . .
C16 C 0.2770(2) 0.8693(3) 0.52827(18) 0.0149(7) Uani 1 1 d . . .
C17 C 0.3211(2) 0.8503(3) 0.64946(18) 0.0162(7) Uani 1 1 d . . .
C18 C 0.3445(2) 0.8205(3) 0.58340(17) 0.0142(7) Uani 1 1 d . . .
H18 H 0.3460 0.7489 0.5778 0.017 Uiso 1 1 calc R . .
C19 C 0.2978(2) 0.7880(3) 0.69649(18) 0.0184(7) Uani 1 1 d . . .
C21 C 0.3184(2) 0.9500(3) 0.65788(18) 0.0163(7) Uani 1 1 d . . .
C22 C 0.2941(3) 0.9892(3) 0.71394(19) 0.0209(8) Uani 1 1 d . . .
C23 C 0.2711(3) 0.9272(3) 0.7610(2) 0.0259(9) Uani 1 1 d . . .
H23 H 0.2543 0.9530 0.7995 0.031 Uiso 1 1 calc R . .
C24 C 0.2727(3) 0.8283(3) 0.7521(2) 0.0248(8) Uani 1 1 d . . .
H24 H 0.2562 0.7871 0.7844 0.030 Uiso 1 1 calc R . .
C25 C 0.1421(3) 0.5490(3) 0.5214(2) 0.0318(10) Uani 1 1 d . . .
H25 H 0.1647 0.5077 0.4922 0.038 Uiso 1 1 calc R . .
C26 C 0.0676(3) 0.6719(3) 0.3700(2) 0.0285(9) Uani 1 1 d . . .
H26 H 0.0410 0.7002 0.4029 0.034 Uiso 1 1 calc R . .
C27 C 0.0177(3) 0.6414(3) 0.3093(2) 0.0356(11) Uani 1 1 d . . .
H27 H -0.0429 0.6501 0.3004 0.043 Uiso 1 1 calc R . .
C28 C 0.0553(3) 0.5985(4) 0.2620(2) 0.0379(11) Uani 1 1 d . . .
H28 H 0.0207 0.5766 0.2208 0.045 Uiso 1 1 calc R . .
C29 C 0.5838(3) 0.6991(3) 0.4262(2) 0.0286(9) Uani 1 1 d . . .
H29 H 0.5264 0.7030 0.4010 0.034 Uiso 1 1 calc R . .
C30 C 0.6521(3) 0.6987(4) 0.3932(2) 0.0357(11) Uani 1 1 d . . .
H30 H 0.6412 0.7029 0.3456 0.043 Uiso 1 1 calc R . .
C31 C 0.6840(3) 0.6849(3) 0.5317(2) 0.0284(9) Uani 1 1 d . . .
H31 H 0.6954 0.6788 0.5792 0.034 Uiso 1 1 calc R . .
C32 C 0.4302(2) 0.8689(3) 0.57928(17) 0.0140(7) Uani 1 1 d . . .
C33 C 0.5644(3) 0.5391(3) 0.6188(2) 0.0295(9) Uani 1 1 d . . .
H33 H 0.5437 0.5031 0.5790 0.035 Uiso 1 1 calc R . .
C34 C 0.6032(3) 0.4925(3) 0.6770(3) 0.0360(11) Uani 1 1 d . . .
H34 H 0.6083 0.4242 0.6774 0.043 Uiso 1 1 calc R . .
C35 C 0.5868(3) 0.6906(3) 0.6767(2) 0.0344(10) Uani 1 1 d . . .
H35 H 0.5806 0.7588 0.6771 0.041 Uiso 1 1 calc R . .
C36 C 0.6271(4) 0.6426(4) 0.7347(3) 0.0475(14) Uani 1 1 d . . .
H36 H 0.6495 0.6782 0.7744 0.057 Uiso 1 1 calc R . .
C37 C 0.6348(4) 0.5439(4) 0.7348(3) 0.0428(12) Uani 1 1 d . . .
H37 H 0.6619 0.5112 0.7747 0.051 Uiso 1 1 calc R . .
C38 C 0.7514(3) 0.6850(3) 0.4984(2) 0.0324(10) Uani 1 1 d . . .
H38 H 0.8090 0.6801 0.5232 0.039 Uiso 1 1 calc R . .
C39 C 0.7354(3) 0.6923(4) 0.4294(2) 0.0343(10) Uani 1 1 d . . .
H39 H 0.7819 0.6929 0.4068 0.041 Uiso 1 1 calc R . .
C40 C 0.1939(3) 0.6185(4) 0.3348(2) 0.0331(10) Uani 1 1 d . . .
H40 H 0.2545 0.6104 0.3431 0.040 Uiso 1 1 calc R . .
C41 C 0.1429(4) 0.5874(4) 0.2743(3) 0.0435(12) Uani 1 1 d . . .
H41 H 0.1690 0.5583 0.2414 0.052 Uiso 1 1 calc R . .
C42 C 0.1272(3) 0.7067(3) 0.5649(2) 0.0357(11) Uani 1 1 d . . .
H42 H 0.1387 0.7740 0.5659 0.043 Uiso 1 1 calc R . .
C43 C 0.0782(4) 0.6671(4) 0.6078(3) 0.0558(17) Uani 1 1 d . . .
H43 H 0.0563 0.7077 0.6378 0.067 Uiso 1 1 calc R . .
C44 C 0.0615(4) 0.5695(4) 0.6066(3) 0.0475(13) Uani 1 1 d . . .
H44 H 0.0280 0.5430 0.6356 0.057 Uiso 1 1 calc R . .
C45 C 0.0935(3) 0.5107(4) 0.5633(3) 0.0410(12) Uani 1 1 d . . .
H45 H 0.0819 0.4435 0.5624 0.049 Uiso 1 1 calc R . .
Cl1 Cl 0.35476(6) 0.55868(7) 0.57333(5) 0.0262(2) Uani 1 1 d . . .
Cl2 Cl 0.37179(6) 0.76163(7) 0.39680(5) 0.0241(2) Uani 1 1 d . . .
O1 O 0.2958(2) 0.6890(2) 0.69135(14) 0.0245(6) Uani 1 1 d . . .
H1 H 0.3145 0.6722 0.6574 0.037 Uiso 1 1 calc R . .
O2 O 0.2913(2) 1.0882(2) 0.71859(15) 0.0280(6) Uani 1 1 d . . .
H2 H 0.2799 1.1037 0.7556 0.042 Uiso 1 1 calc R . .
P1 P 0.22203(6) 0.69401(7) 0.46379(5) 0.01634(19) Uani 1 1 d . . .
P2 P 0.51026(6) 0.69974(7) 0.53979(5) 0.0176(2) Uani 1 1 d . . .
Pd1 Pd 0.367873(18) 0.66164(2) 0.487230(14) 0.01749(10) Uani 1 1 d . . .
C47 C 0.4028(4) 0.5715(6) 0.8813(4) 0.073(2) Uani 1 1 d . . .
H47 H 0.3388 0.5749 0.8664 0.087 Uiso 1 1 calc R . .
Cl3 Cl 0.43598(12) 0.65746(13) 0.94459(13) 0.0805(6) Uani 1 1 d . . .
Cl4 Cl 0.43108(12) 0.45542(12) 0.91169(11) 0.0719(5) Uani 1 1 d . . .
Cl5 Cl 0.44952(14) 0.59447(18) 0.81126(11) 0.0927(8) Uani 1 1 d . . .
C48 C 0.6093(9) 0.2530(10) 0.7692(7) 0.057(3) Uiso 0.50 1 d P A 1
H48 H 0.6137 0.2495 0.7210 0.068 Uiso 0.50 1 calc PR A 1
Cl6 Cl 0.7040(3) 0.3172(2) 0.82354(19) 0.0657(9) Uani 0.50 1 d P A 1
Cl7 Cl 0.5210(3) 0.3329(3) 0.7826(2) 0.0732(11) Uani 0.50 1 d P A 1
Cl8 Cl 0.6424(5) 0.1313(4) 0.8180(4) 0.124(2) Uani 0.50 1 d P A 1
C49 C 0.5269(7) 0.2865(9) 0.7591(6) 0.037(2) Uiso 0.50 1 d P B 2
Cl9 Cl 0.5045(4) 0.1650(5) 0.7419(3) 0.1167(18) Uiso 0.50 1 d P B 2
Cl10 Cl 0.5944(6) 0.1425(7) 0.7851(5) 0.151(3) Uiso 0.50 1 d P B 2
Cl11 Cl 0.6578(11) 0.2855(13) 0.8150(9) 0.273(8) Uiso 0.50 1 d P B 2


_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
C1 C40 1.379(6) . ?
C1 C26 1.388(6) . ?
C1 P1 1.820(4) . ?
C2 C16 1.398(5) . ?
C2 C3 1.408(5) . ?
C2 P1 1.828(4) . ?
C3 C15 1.385(6) . ?
C3 H3 0.9500 . ?
C4 C42 1.377(6) . ?
C4 C25 1.394(6) . ?
C4 P1 1.817(4) . ?
C5 C32 1.402(5) . ?
C5 C6 1.404(5) . ?
C5 P2 1.842(4) . ?
C6 C9 1.394(5) . ?
C6 H6 0.9500 . ?
C7 C35 1.382(6) . ?
C7 C33 1.401(6) . ?
C7 P2 1.813(4) . ?
C8 C29 1.386(6) . ?
C8 C31 1.398(6) . ?
C8 P2 1.833(4) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(5) . ?
C10 H10 0.9500 . ?
C11 C32 1.406(5) . ?
C11 C12 1.530(5) . ?
C12 C21 1.520(5) . ?
C12 C13 1.531(5) . ?
C12 H12 1.0000 . ?
C13 C14 1.384(5) . ?
C13 C16 1.403(5) . ?
C14 C15 1.388(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C18 1.537(5) . ?
C17 C21 1.395(5) . ?
C17 C19 1.397(5) . ?
C17 C18 1.527(5) . ?
C18 C32 1.538(5) . ?
C18 H18 1.0000 . ?
C19 O1 1.376(5) . ?
C19 C24 1.395(5) . ?
C21 C22 1.391(5) . ?
C22 O2 1.377(5) . ?
C22 C23 1.394(6) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C45 1.374(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(8) . ?
C27 H27 0.9500 . ?
C28 C41 1.372(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9500 . ?
C30 C39 1.377(7) . ?
C30 H30 0.9500 . ?
C31 C38 1.386(6) . ?
C31 H31 0.9500 . ?
C33 C34 1.377(7) . ?
C33 H33 0.9500 . ?
C34 C37 1.377(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.378(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.392(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.400(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(8) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
Cl1 Pd1 2.3049(10) . ?
Cl2 Pd1 2.3170(10) . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
P1 Pd1 2.3123(10) . ?
P2 Pd1 2.3524(10) . ?
C47 Cl4 1.749(7) . ?
C47 Cl3 1.753(9) . ?
C47 Cl5 1.772(8) . ?
C47 H47 1.0000 . ?
C48 Cl7 1.854(14) . ?
C48 Cl6 1.892(15) . ?
C48 Cl8 1.973(15) . ?
C48 H48 1.0000 . ?
C49 Cl9 1.743(13) . ?
C49 Cl11 2.15(2) . ?
Cl9 Cl10 1.544(11) . ?
Cl10 Cl11 2.25(2) . ?

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
C40 C1 C26 119.5(4) . . ?
C40 C1 P1 119.8(3) . . ?
C26 C1 P1 120.5(3) . . ?
C16 C2 C3 117.7(3) . . ?
C16 C2 P1 120.8(3) . . ?
C3 C2 P1 121.4(3) . . ?
C15 C3 C2 120.8(4) . . ?
C15 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C42 C4 C25 119.2(4) . . ?
C42 C4 P1 122.2(3) . . ?
C25 C4 P1 118.6(3) . . ?
C32 C5 C6 117.8(3) . . ?
C32 C5 P2 123.4(3) . . ?
C6 C5 P2 118.8(3) . . ?
C9 C6 C5 121.8(3) . . ?
C9 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C35 C7 C33 119.1(4) . . ?
C35 C7 P2 121.8(3) . . ?
C33 C7 P2 119.0(3) . . ?
C29 C8 C31 119.0(4) . . ?
C29 C8 P2 120.6(3) . . ?
C31 C8 P2 120.4(3) . . ?
C10 C9 C6 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C6 C9 H9 120.1 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C32 121.5(3) . . ?
C10 C11 C12 124.7(3) . . ?
C32 C11 C12 113.7(3) . . ?
C21 C12 C11 106.3(3) . . ?
C21 C12 C13 106.0(3) . . ?
C11 C12 C13 105.1(3) . . ?
C21 C12 H12 112.9 . . ?
C11 C12 H12 112.9 . . ?
C13 C12 H12 112.9 . . ?
C14 C13 C16 120.5(3) . . ?
C14 C13 C12 125.9(3) . . ?
C16 C13 C12 113.6(3) . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C3 C15 C14 121.0(4) . . ?
C3 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C2 C16 C13 120.9(3) . . ?
C2 C16 C18 127.4(3) . . ?
C13 C16 C18 111.7(3) . . ?
C21 C17 C19 120.6(3) . . ?
C21 C17 C18 113.3(3) . . ?
C19 C17 C18 125.9(3) . . ?
C17 C18 C16 105.2(3) . . ?
C17 C18 C32 108.3(3) . . ?
C16 C18 C32 105.0(3) . . ?
C17 C18 H18 112.6 . . ?
C16 C18 H18 112.6 . . ?
C32 C18 H18 112.6 . . ?
O1 C19 C24 117.1(3) . . ?
O1 C19 C17 124.7(3) . . ?
C24 C19 C17 118.2(4) . . ?
C22 C21 C17 120.6(3) . . ?
C22 C21 C12 126.7(3) . . ?
C17 C21 C12 112.6(3) . . ?
O2 C22 C21 117.7(3) . . ?
O2 C22 C23 123.4(3) . . ?
C21 C22 C23 118.9(4) . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 121.4(4) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C45 C25 C4 120.8(4) . . ?
C45 C25 H25 119.6 . . ?
C4 C25 H25 119.6 . . ?
C27 C26 C1 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C1 C26 H26 120.0 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C41 119.8(4) . . ?
C27 C28 H28 120.1 . . ?
C41 C28 H28 120.1 . . ?
C8 C29 C30 120.2(4) . . ?
C8 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C39 C30 C29 120.2(4) . . ?
C39 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C38 C31 C8 120.2(4) . . ?
C38 C31 H31 119.9 . . ?
C8 C31 H31 119.9 . . ?
C5 C32 C11 119.8(3) . . ?
C5 C32 C18 128.8(3) . . ?
C11 C32 C18 111.4(3) . . ?
C34 C33 C7 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C7 C33 H33 120.0 . . ?
C37 C34 C33 120.7(4) . . ?
C37 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C7 C35 C36 120.3(4) . . ?
C7 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C34 119.8(5) . . ?
C36 C37 H37 120.1 . . ?
C34 C37 H37 120.1 . . ?
C39 C38 C31 120.3(4) . . ?
C39 C38 H38 119.8 . . ?
C31 C38 H38 119.8 . . ?
C30 C39 C38 120.0(4) . . ?
C30 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C1 C40 C41 119.9(4) . . ?
C1 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C28 C41 C40 120.5(5) . . ?
C28 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C4 C42 C43 119.7(5) . . ?
C4 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.8(5) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C25 120.2(5) . . ?
C44 C45 H45 119.9 . . ?
C25 C45 H45 119.9 . . ?
C19 O1 H1 109.5 . . ?
C22 O2 H2 109.5 . . ?
C4 P1 C1 102.03(18) . . ?
C4 P1 C2 104.75(17) . . ?
C1 P1 C2 109.89(18) . . ?
C4 P1 Pd1 117.81(13) . . ?
C1 P1 Pd1 119.92(14) . . ?
C2 P1 Pd1 101.52(12) . . ?
C7 P2 C8 101.99(18) . . ?
C7 P2 C5 103.99(18) . . ?
C8 P2 C5 105.33(17) . . ?
C7 P2 Pd1 117.63(14) . . ?
C8 P2 Pd1 122.44(14) . . ?
C5 P2 Pd1 103.54(12) . . ?
Cl1 Pd1 P1 91.67(4) . . ?
Cl1 Pd1 Cl2 176.06(4) . . ?
P1 Pd1 Cl2 85.07(3) . . ?
Cl1 Pd1 P2 91.49(4) . . ?
P1 Pd1 P2 151.46(4) . . ?
Cl2 Pd1 P2 92.43(4) . . ?
Cl4 C47 Cl3 110.5(4) . . ?
Cl4 C47 Cl5 109.2(5) . . ?
Cl3 C47 Cl5 111.0(4) . . ?
Cl4 C47 H47 108.7 . . ?
Cl3 C47 H47 108.7 . . ?
Cl5 C47 H47 108.7 . . ?
Cl7 C48 Cl6 99.7(7) . . ?
Cl7 C48 Cl8 124.6(8) . . ?
Cl6 C48 Cl8 90.8(6) . . ?
Cl7 C48 H48 112.7 . . ?
Cl6 C48 H48 112.7 . . ?
Cl8 C48 H48 112.7 . . ?
Cl9 C49 Cl11 103.5(7) . . ?
Cl10 Cl9 C49 87.4(6) . . ?
Cl9 Cl10 Cl11 106.6(7) . . ?
C49 Cl11 Cl10 62.2(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O1 0.84 2.14 2.884(4) 147.9 2_556
O1 H1 Cl1 0.84 2.51 3.298(3) 157.2 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.150
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.131
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7_CCDC-1411549
_database_code_depnum_ccdc_archive 'CCDC 1411549'
_audit_update_record             
;
2016-08-11 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H34 N O2 P2 Pd, 2(C H2 Cl2), B F4'
_chemical_formula_sum            'C48 H38 B Cl4 F4 N O2 P2 Pd'
_chemical_formula_weight         1057.74

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.8139(9)
_cell_length_b                   11.4514(6)
_cell_length_c                   23.0228(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3490(10)
_cell_angle_gamma                90.00
_cell_volume                     4676.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(1)
_cell_measurement_reflns_used    9604
_cell_measurement_theta_min      2.254
_cell_measurement_theta_max      27.950

_exptl_crystal_description       plate
_exptl_crystal_colour            pale
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7793
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_process_details   'Bruker SADABS V2.05'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(1)
_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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50892
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.00
_reflns_number_total             10209
_reflns_number_gt                9364
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0517P)²+7.1775P] where P=(Fo²+2Fc²)/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         10209
_refine_ls_number_parameters     571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_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
B1 B 0.48141(19) 0.2345(3) 0.66778(14) 0.0279(7) Uani 1 1 d . . .
C1 C 0.76675(13) 0.2982(2) 0.50583(11) 0.0168(5) Uani 1 1 d . . .
C2 C 0.74321(14) 0.1721(2) 0.41002(11) 0.0207(5) Uani 1 1 d . . .
H2 H 0.7339 0.1237 0.3739 0.025 Uiso 1 1 calc R . .
C3 C 0.83604(14) 0.2335(2) 0.48794(11) 0.0181(5) Uani 1 1 d . . .
C4 C 0.90431(14) 0.2276(2) 0.52182(11) 0.0204(5) Uani 1 1 d . . .
C5 C 0.96446(15) 0.1667(2) 0.50119(13) 0.0265(6) Uani 1 1 d . . .
H5 H 1.0115 0.1621 0.5242 0.032 Uiso 1 1 calc R . .
C6 C 0.95531(16) 0.1132(3) 0.44721(14) 0.0300(6) Uani 1 1 d . . .
H6 H 0.9971 0.0761 0.4322 0.036 Uiso 1 1 calc R . .
C7 C 0.88506(16) 0.1130(2) 0.41453(13) 0.0258(6) Uani 1 1 d . . .
H7 H 0.8786 0.0734 0.3782 0.031 Uiso 1 1 calc R . .
C8 C 0.82520(14) 0.1710(2) 0.43555(12) 0.0205(5) Uani 1 1 d . . .
C9 C 0.73423(13) 0.3656(2) 0.45190(11) 0.0169(5) Uani 1 1 d . . .
C10 C 0.71126(13) 0.4811(2) 0.45258(11) 0.0182(5) Uani 1 1 d . . .
C11 C 0.67882(15) 0.5334(2) 0.40098(12) 0.0227(5) Uani 1 1 d . . .
H11 H 0.6628 0.6126 0.4011 0.027 Uiso 1 1 calc R . .
C12 C 0.67034(15) 0.4691(3) 0.35012(12) 0.0257(6) Uani 1 1 d . . .
H12 H 0.6501 0.5052 0.3149 0.031 Uiso 1 1 calc R . .
C13 C 0.69128(15) 0.3509(3) 0.34971(12) 0.0238(5) Uani 1 1 d . . .
H13 H 0.6841 0.3066 0.3147 0.029 Uiso 1 1 calc R . .
C14 C 0.72240(14) 0.2998(2) 0.40060(11) 0.0202(5) Uani 1 1 d . . .
C15 C 0.70888(14) 0.1991(2) 0.51100(11) 0.0188(5) Uani 1 1 d . . .
C16 C 0.66909(14) 0.1726(2) 0.55805(12) 0.0206(5) Uani 1 1 d . . .
C17 C 0.61837(15) 0.0789(2) 0.55380(13) 0.0248(6) Uani 1 1 d . . .
H17 H 0.5910 0.0600 0.5860 0.030 Uiso 1 1 calc R . .
C18 C 0.60768(15) 0.0138(2) 0.50345(14) 0.0277(6) Uani 1 1 d . . .
H18 H 0.5731 -0.0495 0.5013 0.033 Uiso 1 1 calc R . .
C19 C 0.64716(15) 0.0398(2) 0.45554(13) 0.0245(6) Uani 1 1 d . . .
C20 C 0.69755(14) 0.1322(2) 0.45957(12) 0.0204(5) Uani 1 1 d . . .
C21 C 0.91178(16) 0.1757(2) 0.64634(12) 0.0248(6) Uani 1 1 d . . .
C22 C 0.9829(2) 0.1293(3) 0.66413(15) 0.0391(7) Uani 1 1 d . . .
H22 H 1.0265 0.1587 0.6482 0.047 Uiso 1 1 calc R . .
C23 C 0.9896(2) 0.0405(3) 0.70491(17) 0.0510(10) Uani 1 1 d . . .
H23 H 1.0379 0.0087 0.7168 0.061 Uiso 1 1 calc R . .
C24 C 0.9264(2) -0.0025(3) 0.72870(16) 0.0489(9) Uani 1 1 d . . .
H24 H 0.9314 -0.0631 0.7570 0.059 Uiso 1 1 calc R . .
C25 C 0.8565(2) 0.0428(3) 0.71126(16) 0.0469(9) Uani 1 1 d . . .
H25 H 0.8132 0.0132 0.7274 0.056 Uiso 1 1 calc R . .
C26 C 0.84885(19) 0.1320(3) 0.66994(14) 0.0346(7) Uani 1 1 d . . .
H26 H 0.8004 0.1629 0.6580 0.042 Uiso 1 1 calc R . .
C27 C 0.98190(15) 0.3840(2) 0.60909(13) 0.0237(5) Uani 1 1 d . . .
C28 C 1.00002(17) 0.4220(3) 0.66599(14) 0.0342(7) Uani 1 1 d . . .
H28 H 0.9716 0.3951 0.6962 0.041 Uiso 1 1 calc R . .
C29 C 1.05940(19) 0.4990(3) 0.67888(16) 0.0441(8) Uani 1 1 d . . .
H29 H 1.0718 0.5243 0.7179 0.053 Uiso 1 1 calc R . .
C30 C 1.10057(18) 0.5391(3) 0.63475(17) 0.0417(8) Uani 1 1 d . . .
H30 H 1.1410 0.5922 0.6435 0.050 Uiso 1 1 calc R . .
C31 C 1.08280(17) 0.5018(3) 0.57818(15) 0.0356(7) Uani 1 1 d . . .
H31 H 1.1112 0.5294 0.5480 0.043 Uiso 1 1 calc R . .
C32 C 1.02388(16) 0.4245(3) 0.56506(14) 0.0287(6) Uani 1 1 d . . .
H32 H 1.0121 0.3990 0.5260 0.034 Uiso 1 1 calc R . .
C33 C 0.62396(14) 0.5772(2) 0.54213(11) 0.0186(5) Uani 1 1 d . . .
C34 C 0.58976(16) 0.5098(2) 0.58219(13) 0.0267(6) Uani 1 1 d . . .
H34 H 0.6163 0.4468 0.6014 0.032 Uiso 1 1 calc R . .
C35 C 0.51613(16) 0.5350(3) 0.59407(15) 0.0330(7) Uani 1 1 d . . .
H35 H 0.4923 0.4889 0.6213 0.040 Uiso 1 1 calc R . .
C36 C 0.47793(16) 0.6267(3) 0.56631(14) 0.0297(6) Uani 1 1 d . . .
H36 H 0.4279 0.6438 0.5747 0.036 Uiso 1 1 calc R . .
C37 C 0.51183(16) 0.6943(3) 0.52624(13) 0.0301(6) Uani 1 1 d . . .
H37 H 0.4849 0.7569 0.5069 0.036 Uiso 1 1 calc R . .
C38 C 0.58498(15) 0.6704(3) 0.51447(12) 0.0263(6) Uani 1 1 d . . .
H38 H 0.6087 0.7175 0.4875 0.032 Uiso 1 1 calc R . .
C39 C 0.76223(14) 0.6846(2) 0.52263(12) 0.0210(5) Uani 1 1 d . . .
C40 C 0.79794(15) 0.7227(2) 0.47502(13) 0.0257(6) Uani 1 1 d . . .
H40 H 0.8017 0.6725 0.4426 0.031 Uiso 1 1 calc R . .
C41 C 0.82834(17) 0.8352(3) 0.47492(15) 0.0330(7) Uani 1 1 d . . .
H41 H 0.8517 0.8618 0.4419 0.040 Uiso 1 1 calc R . .
C42 C 0.82478(18) 0.9072(3) 0.52188(16) 0.0362(7) Uani 1 1 d . . .
H42 H 0.8461 0.9832 0.5217 0.043 Uiso 1 1 calc R . .
C43 C 0.79006(19) 0.8692(3) 0.56975(15) 0.0388(8) Uani 1 1 d . . .
H43 H 0.7878 0.9192 0.6025 0.047 Uiso 1 1 calc R . .
C44 C 0.75874(17) 0.7590(3) 0.57017(13) 0.0294(6) Uani 1 1 d . . .
H44 H 0.7347 0.7338 0.6031 0.035 Uiso 1 1 calc R . .
C45 C 0.8325(3) 0.5753(4) 0.68447(19) 0.0586(12) Uani 1 1 d . . .
C46 C 0.8572(4) 0.6598(6) 0.7295(3) 0.120(3) Uani 1 1 d . . .
H46A H 0.8836 0.6192 0.7629 0.181 Uiso 1 1 calc R . .
H46B H 0.8133 0.7009 0.7422 0.181 Uiso 1 1 calc R . .
H46C H 0.8914 0.7163 0.7139 0.181 Uiso 1 1 calc R . .
C47 C 0.5866(3) 0.7803(5) 0.6758(3) 0.0882(18) Uani 1 1 d . . .
H47A H 0.5958 0.7499 0.6368 0.106 Uiso 1 1 calc R . .
H47B H 0.5742 0.7132 0.7003 0.106 Uiso 1 1 calc R . .
C48 C 0.7713(2) 0.3284(4) 0.1837(2) 0.0546(10) Uani 1 1 d . . .
H48A H 0.8173 0.2900 0.2021 0.065 Uiso 1 1 calc R . .
H48B H 0.7791 0.3442 0.1424 0.065 Uiso 1 1 calc R . .
Cl1 Cl 0.51091(11) 0.87523(15) 0.66868(7) 0.0985(5) Uani 1 1 d . . .
Cl2 Cl 0.66797(10) 0.84682(17) 0.70694(7) 0.1022(5) Uani 1 1 d . . .
Cl3 Cl 0.75797(8) 0.46045(10) 0.21915(4) 0.0633(3) Uani 1 1 d . . .
Cl4 Cl 0.69384(7) 0.23312(11) 0.18650(5) 0.0672(3) Uani 1 1 d . . .
F1 F 0.55633(10) 0.27124(17) 0.66731(8) 0.0372(4) Uani 1 1 d . . .
F2 F 0.45218(13) 0.2122(2) 0.61081(9) 0.0542(6) Uani 1 1 d . . .
F3 F 0.47694(15) 0.1364(2) 0.70039(10) 0.0621(7) Uani 1 1 d . . .
F4 F 0.44151(13) 0.3232(2) 0.69033(12) 0.0603(6) Uani 1 1 d . . .
N1 N 0.81463(15) 0.5114(2) 0.64917(11) 0.0348(6) Uani 1 1 d . . .
O1 O 0.68069(11) 0.23847(17) 0.60837(8) 0.0245(4) Uani 1 1 d . . .
H1 H 0.6416 0.2371 0.6262 0.037 Uiso 1 1 calc R . .
O2 O 0.63997(12) -0.02166(19) 0.40449(10) 0.0352(5) Uani 1 1 d . . .
H2A H 0.6064 -0.0728 0.4060 0.053 Uiso 1 1 calc R . .
P1 P 0.89947(4) 0.29298(6) 0.59301(3) 0.01935(14) Uani 1 1 d . . .
P2 P 0.71863(3) 0.54151(5) 0.52528(3) 0.01642(13) Uani 1 1 d . . .
Pd1 Pd 0.790719(10) 0.403012(16) 0.577337(8) 0.01719(7) Uani 1 1 d . . .


_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
B1 F3 1.357(4) . ?
B1 F4 1.370(4) . ?
B1 F2 1.389(4) . ?
B1 F1 1.400(4) . ?
C1 C3 1.529(3) . ?
C1 C9 1.529(3) . ?
C1 C15 1.545(3) . ?
C1 Pd1 2.050(2) . ?
C2 C14 1.519(4) . ?
C2 C8 1.523(3) . ?
C2 C20 1.531(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.384(4) . ?
C3 C8 1.400(4) . ?
C4 C5 1.398(4) . ?
C4 P1 1.811(3) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(4) . ?
C7 H7 0.9500 . ?
C9 C10 1.385(4) . ?
C9 C14 1.401(4) . ?
C10 C11 1.406(4) . ?
C10 P2 1.804(3) . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.383(4) . ?
C15 C20 1.409(4) . ?
C16 O1 1.382(3) . ?
C16 C17 1.400(4) . ?
C17 C18 1.377(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(4) . ?
C18 H18 0.9500 . ?
C19 O2 1.366(3) . ?
C19 C20 1.385(4) . ?
C21 C26 1.384(4) . ?
C21 C22 1.400(4) . ?
C21 P1 1.819(3) . ?
C22 C23 1.381(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 C32 1.394(4) . ?
C27 P1 1.811(3) . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C33 C38 1.395(4) . ?
C33 P2 1.812(3) . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.388(4) . ?
C39 C44 1.393(4) . ?
C39 P2 1.816(3) . ?
C40 C41 1.397(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.366(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 N1 1.118(4) . ?
C45 C46 1.457(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 Cl1 1.728(6) . ?
C47 Cl2 1.732(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 Cl3 1.745(4) . ?
C48 Cl4 1.765(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
F1 H1 1.9044 . ?
N1 Pd1 2.080(3) . ?
O1 H1 0.8400 . ?
O2 H2A 0.8400 . ?
P1 Pd1 2.3110(7) . ?
P2 Pd1 2.3053(7) . ?

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
F3 B1 F4 110.2(3) . . ?
F3 B1 F2 109.5(3) . . ?
F4 B1 F2 109.4(3) . . ?
F3 B1 F1 111.0(3) . . ?
F4 B1 F1 108.0(3) . . ?
F2 B1 F1 108.8(3) . . ?
C3 C1 C9 106.3(2) . . ?
C3 C1 C15 103.07(19) . . ?
C9 C1 C15 103.19(19) . . ?
C3 C1 Pd1 112.78(16) . . ?
C9 C1 Pd1 113.04(16) . . ?
C15 C1 Pd1 117.30(17) . . ?
C14 C2 C8 106.0(2) . . ?
C14 C2 C20 104.7(2) . . ?
C8 C2 C20 105.5(2) . . ?
C14 C2 H2 113.3 . . ?
C8 C2 H2 113.3 . . ?
C20 C2 H2 113.3 . . ?
C4 C3 C8 120.3(2) . . ?
C4 C3 C1 124.1(2) . . ?
C8 C3 C1 115.5(2) . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 P1 112.11(19) . . ?
C5 C4 P1 128.0(2) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C3 119.9(2) . . ?
C7 C8 C2 127.8(2) . . ?
C3 C8 C2 112.2(2) . . ?
C10 C9 C14 120.2(2) . . ?
C10 C9 C1 124.2(2) . . ?
C14 C9 C1 115.4(2) . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 P2 112.36(19) . . ?
C11 C10 P2 127.6(2) . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C9 120.3(2) . . ?
C13 C14 C2 127.1(2) . . ?
C9 C14 C2 112.5(2) . . ?
C16 C15 C20 119.6(2) . . ?
C16 C15 C1 128.1(2) . . ?
C20 C15 C1 112.3(2) . . ?
O1 C16 C15 119.3(2) . . ?
O1 C16 C17 121.5(2) . . ?
C15 C16 C17 119.2(2) . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
O2 C19 C20 117.4(3) . . ?
O2 C19 C18 123.8(2) . . ?
C20 C19 C18 118.8(3) . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 C2 124.3(2) . . ?
C15 C20 C2 114.8(2) . . ?
C26 C21 C22 119.5(3) . . ?
C26 C21 P1 118.7(2) . . ?
C22 C21 P1 121.8(2) . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.1(3) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C32 119.2(3) . . ?
C28 C27 P1 119.1(2) . . ?
C32 C27 P1 121.5(2) . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C34 C33 C38 119.9(2) . . ?
C34 C33 P2 119.5(2) . . ?
C38 C33 P2 120.6(2) . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C33 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C40 C39 C44 119.0(3) . . ?
C40 C39 P2 122.6(2) . . ?
C44 C39 P2 118.4(2) . . ?
C39 C40 C41 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.9(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
N1 C45 C46 178.5(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl1 C47 Cl2 112.2(3) . . ?
Cl1 C47 H47A 109.2 . . ?
Cl2 C47 H47A 109.2 . . ?
Cl1 C47 H47B 109.2 . . ?
Cl2 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
Cl3 C48 Cl4 112.2(2) . . ?
Cl3 C48 H48A 109.2 . . ?
Cl4 C48 H48A 109.2 . . ?
Cl3 C48 H48B 109.2 . . ?
Cl4 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
B1 F1 H1 138.4 . . ?
C45 N1 Pd1 172.9(4) . . ?
C16 O1 H1 109.5 . . ?
C19 O2 H2A 109.5 . . ?
C27 P1 C4 108.48(13) . . ?
C27 P1 C21 104.04(13) . . ?
C4 P1 C21 107.03(12) . . ?
C27 P1 Pd1 111.72(9) . . ?
C4 P1 Pd1 101.18(9) . . ?
C21 P1 Pd1 123.67(10) . . ?
C10 P2 C33 107.24(11) . . ?
C10 P2 C39 107.99(12) . . ?
C33 P2 C39 102.32(12) . . ?
C10 P2 Pd1 101.98(9) . . ?
C33 P2 Pd1 121.88(9) . . ?
C39 P2 Pd1 114.75(9) . . ?
C1 Pd1 N1 179.20(10) . . ?
C1 Pd1 P2 85.47(7) . . ?
N1 Pd1 P2 93.77(7) . . ?
C1 Pd1 P1 85.12(7) . . ?
N1 Pd1 P1 95.43(7) . . ?
P2 Pd1 P1 150.99(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A F2 0.84 1.93 2.733(3) 160.7 3_656
O1 H1 F1 0.84 1.90 2.730(3) 167.1 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.091
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10_CCDC-1411551
_database_code_depnum_ccdc_archive 'CCDC 1411551'
_audit_update_record             
;
2016-08-11 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H31 Cl O2 P2 Pd, 2(C3 H6 O)'
_chemical_formula_sum            'C50 H43 Cl O4 P2 Pd'
_chemical_formula_weight         911.63

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'
Pd Pd -0.9988 1.0072 '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                   11.279(2)
_cell_length_b                   11.916(2)
_cell_length_c                   17.261(2)
_cell_angle_alpha                107.224(3)
_cell_angle_beta                 96.427(3)
_cell_angle_gamma                95.698(3)
_cell_volume                     2180.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(1)
_cell_measurement_reflns_used    1554
_cell_measurement_theta_min      2.369
_cell_measurement_theta_max      16.595

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9095
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_process_details   'Bruker SADABS V2.05'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(1)
_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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24380
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_sigmaI/netI    0.1352
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         27.00
_reflns_number_total             9420
_reflns_number_gt                5905
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0609P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9420
_refine_ls_number_parameters     531
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.1659
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_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
C1 C 0.9194(5) 0.8072(5) 0.7783(3) 0.0379(13) Uani 1 1 d . . .
C2 C 0.9537(5) 0.9277(5) 0.7648(3) 0.0357(13) Uani 1 1 d . . .
C3 C 0.8750(5) 0.9734(5) 0.7170(3) 0.0405(14) Uani 1 1 d . . .
C4 C 0.9117(6) 1.0827(5) 0.7081(4) 0.0507(16) Uani 1 1 d . . .
H4 H 0.8594 1.1158 0.6784 0.061 Uiso 1 1 calc R . .
C5 C 1.0240(6) 1.1424(6) 0.7424(4) 0.0576(18) Uani 1 1 d . . .
H5 H 1.0463 1.2169 0.7373 0.069 Uiso 1 1 calc R . .
C6 C 1.1059(6) 1.0931(5) 0.7850(4) 0.0519(16) Uani 1 1 d . . .
H6 H 1.1830 1.1331 0.8070 0.062 Uiso 1 1 calc R . .
C7 C 1.0704(5) 0.9834(5) 0.7941(4) 0.0432(14) Uani 1 1 d . . .
C8 C 1.1459(5) 0.9094(5) 0.8314(4) 0.0443(15) Uani 1 1 d . . .
H8 H 1.2299 0.9462 0.8504 0.053 Uiso 1 1 calc R . .
C9 C 1.0838(5) 0.8833(5) 0.8980(4) 0.0443(15) Uani 1 1 d . . .
C10 C 1.1304(6) 0.9048(5) 0.9796(4) 0.0518(17) Uani 1 1 d . . .
H10 H 1.2077 0.9453 1.0002 0.062 Uiso 1 1 calc R . .
C11 C 1.0616(6) 0.8657(6) 1.0299(4) 0.0549(17) Uani 1 1 d . . .
H11 H 1.0927 0.8822 1.0850 0.066 Uiso 1 1 calc R . .
C12 C 0.9483(6) 0.8031(5) 1.0011(4) 0.0495(16) Uani 1 1 d . . .
H12 H 0.9047 0.7749 1.0358 0.059 Uiso 1 1 calc R . .
C13 C 0.8989(5) 0.7820(5) 0.9193(4) 0.0407(14) Uani 1 1 d . . .
C14 C 0.9656(5) 0.8269(5) 0.8700(3) 0.0358(13) Uani 1 1 d . . .
C15 C 1.0128(5) 0.7344(5) 0.7357(3) 0.0407(14) Uani 1 1 d . . .
C16 C 0.9885(5) 0.6243(5) 0.6760(4) 0.0535(17) Uani 1 1 d . . .
C17 C 1.0841(6) 0.5701(6) 0.6445(4) 0.071(2) Uani 1 1 d . . .
H17 H 1.0689 0.4965 0.6042 0.085 Uiso 1 1 calc R . .
C18 C 1.2004(6) 0.6244(6) 0.6725(4) 0.064(2) Uani 1 1 d . . .
H18 H 1.2632 0.5872 0.6505 0.077 Uiso 1 1 calc R . .
C19 C 1.2259(5) 0.7324(6) 0.7320(4) 0.0577(18) Uani 1 1 d . . .
C20 C 1.1328(5) 0.7894(5) 0.7636(4) 0.0451(15) Uani 1 1 d . . .
C21 C 0.7552(6) 0.8126(6) 0.5600(4) 0.0495(16) Uani 1 1 d . . .
C22 C 0.8437(7) 0.8582(8) 0.5249(5) 0.091(3) Uani 1 1 d . . .
H22 H 0.8992 0.9234 0.5560 0.109 Uiso 1 1 calc R . .
C23 C 0.8495(9) 0.8052(10) 0.4415(5) 0.115(4) Uani 1 1 d . . .
H23 H 0.9107 0.8345 0.4179 0.138 Uiso 1 1 calc R . .
C24 C 0.7696(9) 0.7143(9) 0.3959(5) 0.088(3) Uani 1 1 d . . .
H24 H 0.7743 0.6814 0.3405 0.106 Uiso 1 1 calc R . .
C25 C 0.6812(8) 0.6689(7) 0.4293(5) 0.080(2) Uani 1 1 d . . .
H25 H 0.6252 0.6049 0.3970 0.096 Uiso 1 1 calc R . .
C26 C 0.6743(6) 0.7186(6) 0.5129(4) 0.0665(19) Uani 1 1 d . . .
H26 H 0.6140 0.6870 0.5361 0.080 Uiso 1 1 calc R . .
C27 C 0.6189(5) 0.9585(5) 0.6702(4) 0.0434(15) Uani 1 1 d . . .
C28 C 0.5522(6) 0.9746(6) 0.7337(5) 0.068(2) Uani 1 1 d . . .
H28 H 0.5696 0.9384 0.7737 0.082 Uiso 1 1 calc R . .
C29 C 0.4596(7) 1.0435(7) 0.7395(6) 0.081(2) Uani 1 1 d . . .
H29 H 0.4162 1.0537 0.7832 0.098 Uiso 1 1 calc R . .
C30 C 0.4325(6) 1.0959(7) 0.6814(6) 0.073(2) Uani 1 1 d . . .
H30 H 0.3695 1.1411 0.6848 0.088 Uiso 1 1 calc R . .
C31 C 0.4960(8) 1.0830(7) 0.6191(5) 0.086(3) Uani 1 1 d . . .
H31 H 0.4782 1.1208 0.5800 0.104 Uiso 1 1 calc R . .
C32 C 0.5879(7) 1.0136(6) 0.6126(4) 0.068(2) Uani 1 1 d . . .
H32 H 0.6298 1.0039 0.5681 0.082 Uiso 1 1 calc R . .
C33 C 0.7682(5) 0.5412(5) 0.8589(4) 0.0463(15) Uani 1 1 d . . .
C34 C 0.6951(8) 0.4553(7) 0.7990(6) 0.114(4) Uani 1 1 d . . .
H34 H 0.6429 0.4768 0.7619 0.137 Uiso 1 1 calc R . .
C35 C 0.6948(10) 0.3356(7) 0.7906(7) 0.135(5) Uani 1 1 d . . .
H35 H 0.6419 0.2784 0.7493 0.162 Uiso 1 1 calc R . .
C36 C 0.7710(9) 0.3038(7) 0.8424(6) 0.084(2) Uani 1 1 d . . .
H36 H 0.7710 0.2240 0.8377 0.100 Uiso 1 1 calc R . .
C37 C 0.8460(9) 0.3850(8) 0.8998(7) 0.122(4) Uani 1 1 d . . .
H37 H 0.9007 0.3623 0.9348 0.146 Uiso 1 1 calc R . .
C38 C 0.8447(8) 0.5047(7) 0.9089(6) 0.107(3) Uani 1 1 d . . .
H38 H 0.8980 0.5609 0.9505 0.128 Uiso 1 1 calc R . .
C39 C 0.6449(5) 0.7360(5) 0.9300(4) 0.0478(15) Uani 1 1 d . . .
C40 C 0.5674(6) 0.8108(6) 0.9138(4) 0.0605(18) Uani 1 1 d . . .
H40 H 0.5726 0.8385 0.8691 0.073 Uiso 1 1 calc R . .
C41 C 0.4815(7) 0.8448(7) 0.9638(6) 0.089(3) Uani 1 1 d . . .
H41 H 0.4296 0.8957 0.9524 0.107 Uiso 1 1 calc R . .
C42 C 0.4713(8) 0.8062(9) 1.0286(6) 0.101(3) Uani 1 1 d . . .
H42 H 0.4109 0.8275 1.0604 0.122 Uiso 1 1 calc R . .
C43 C 0.5494(9) 0.7363(10) 1.0469(6) 0.114(4) Uani 1 1 d . . .
H43 H 0.5450 0.7125 1.0933 0.137 Uiso 1 1 calc R . .
C44 C 0.6363(8) 0.6991(7) 0.9979(5) 0.088(3) Uani 1 1 d . . .
H44 H 0.6885 0.6495 1.0108 0.105 Uiso 1 1 calc R . .
C1AC C 0.7911(16) 0.1690(11) 0.4553(8) 0.224(8) Uani 1 1 d . . .
H1A1 H 0.8593 0.1790 0.4281 0.336 Uiso 1 1 calc R . .
H1A2 H 0.7197 0.1401 0.4154 0.336 Uiso 1 1 calc R . .
H1A3 H 0.8035 0.1129 0.4845 0.336 Uiso 1 1 calc R . .
C2AC C 0.7771(12) 0.2842(11) 0.5137(7) 0.131(4) Uani 1 1 d . . .
C3AC C 0.6611(11) 0.3257(17) 0.5103(10) 0.241(10) Uani 1 1 d . . .
H3A1 H 0.6130 0.2948 0.5438 0.362 Uiso 1 1 calc R . .
H3A2 H 0.6211 0.2991 0.4546 0.362 Uiso 1 1 calc R . .
H3A3 H 0.6722 0.4109 0.5302 0.362 Uiso 1 1 calc R . .
C4AC C 0.8375(18) 0.4540(17) 0.1352(11) 0.298(13) Uani 1 1 d . . .
H4A1 H 0.8993 0.4852 0.1102 0.447 Uiso 1 1 calc R . .
H4A2 H 0.7995 0.3780 0.0991 0.447 Uiso 1 1 calc R . .
H4A3 H 0.8726 0.4455 0.1861 0.447 Uiso 1 1 calc R . .
C5AC C 0.7511(11) 0.5322(10) 0.1501(6) 0.105(3) Uani 1 1 d . . .
C6AC C 0.6329(13) 0.4875(14) 0.1607(11) 0.232(8) Uani 1 1 d . . .
H6A1 H 0.5861 0.5517 0.1750 0.349 Uiso 1 1 calc R . .
H6A2 H 0.6396 0.4516 0.2037 0.349 Uiso 1 1 calc R . .
H6A3 H 0.5941 0.4294 0.1105 0.349 Uiso 1 1 calc R . .
Cl1 Cl 0.53786(13) 0.64446(15) 0.69029(10) 0.0566(4) Uani 1 1 d . . .
O1 O 0.8702(4) 0.5735(4) 0.6513(3) 0.0734(15) Uani 1 1 d . . .
H1O H 0.8704 0.5029 0.6279 0.110 Uiso 1 1 d R . .
O2 O 1.3414(4) 0.7900(5) 0.7631(4) 0.0778(16) Uani 1 1 d D . .
O1AC O 0.8566(7) 0.3377(6) 0.5632(5) 0.174(4) Uani 1 1 d . . .
O2AC O 0.7724(8) 0.6291(7) 0.1597(6) 0.194(5) Uani 1 1 d . . .
P1 P 0.74123(14) 0.87043(14) 0.66829(9) 0.0420(4) Uani 1 1 d . . .
P2 P 0.75915(13) 0.69384(13) 0.86379(10) 0.0406(4) Uani 1 1 d . . .
Pd1 Pd 0.74121(4) 0.74095(4) 0.74375(3) 0.03593(16) Uani 1 1 d . . .
H2O H 1.385(8) 0.760(9) 0.729(5) 0.17(5) Uiso 1 1 d D . .


_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
C1 C2 1.541(7) . ?
C1 C15 1.543(7) . ?
C1 C14 1.551(7) . ?
C1 Pd1 2.039(5) . ?
C2 C7 1.380(7) . ?
C2 C3 1.400(7) . ?
C3 C4 1.386(8) . ?
C3 P1 1.796(6) . ?
C4 C5 1.365(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.510(8) . ?
C8 C9 1.502(8) . ?
C8 C20 1.537(8) . ?
C8 H8 0.9800 . ?
C9 C10 1.386(8) . ?
C9 C14 1.396(7) . ?
C10 C11 1.376(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(8) . ?
C13 P2 1.801(6) . ?
C15 C16 1.387(8) . ?
C15 C20 1.409(7) . ?
C16 O1 1.373(7) . ?
C16 C17 1.392(8) . ?
C17 C18 1.371(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(8) . ?
C18 H18 0.9300 . ?
C19 O2 1.380(7) . ?
C19 C20 1.382(8) . ?
C21 C26 1.357(9) . ?
C21 C22 1.372(9) . ?
C21 P1 1.821(6) . ?
C22 C23 1.402(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.322(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.351(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.375(8) . ?
C27 C32 1.379(8) . ?
C27 P1 1.812(6) . ?
C28 C29 1.385(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.352(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.337(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(9) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.344(9) . ?
C33 C34 1.347(9) . ?
C33 P2 1.809(6) . ?
C34 C35 1.390(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.332(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.310(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.374(8) . ?
C39 C44 1.377(9) . ?
C39 P2 1.826(6) . ?
C40 C41 1.381(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.340(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.346(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(10) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C1AC C2AC 1.478(16) . ?
C1AC H1A1 0.9600 . ?
C1AC H1A2 0.9600 . ?
C1AC H1A3 0.9600 . ?
C2AC O1AC 1.155(11) . ?
C2AC C3AC 1.445(16) . ?
C3AC H3A1 0.9600 . ?
C3AC H3A2 0.9600 . ?
C3AC H3A3 0.9600 . ?
C4AC C5AC 1.406(16) . ?
C4AC H4A1 0.9600 . ?
C4AC H4A2 0.9600 . ?
C4AC H4A3 0.9600 . ?
C5AC O2AC 1.114(10) . ?
C5AC C6AC 1.438(15) . ?
C6AC H6A1 0.9600 . ?
C6AC H6A2 0.9600 . ?
C6AC H6A3 0.9600 . ?
Cl1 Pd1 2.4101(15) . ?
O1 H1O 0.8190 . ?
O2 H2O 0.83(2) . ?
P1 Pd1 2.2951(16) . ?
P2 Pd1 2.2948(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C15 101.4(4) . . ?
C2 C1 C14 105.2(4) . . ?
C15 C1 C14 101.7(4) . . ?
C2 C1 Pd1 114.1(4) . . ?
C15 C1 Pd1 118.6(4) . . ?
C14 C1 Pd1 114.0(4) . . ?
C7 C2 C3 120.7(5) . . ?
C7 C2 C1 117.2(5) . . ?
C3 C2 C1 121.7(5) . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 P1 129.0(5) . . ?
C2 C3 P1 112.3(4) . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.0(6) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C2 C7 C6 119.8(6) . . ?
C2 C7 C8 112.1(5) . . ?
C6 C7 C8 128.0(5) . . ?
C9 C8 C7 107.5(5) . . ?
C9 C8 C20 105.0(5) . . ?
C7 C8 C20 104.5(5) . . ?
C9 C8 H8 113.1 . . ?
C7 C8 H8 113.1 . . ?
C20 C8 H8 113.1 . . ?
C10 C9 C14 118.7(6) . . ?
C10 C9 C8 128.3(6) . . ?
C14 C9 C8 113.0(5) . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 121.8(6) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 118.5(6) . . ?
C14 C13 P2 112.5(4) . . ?
C12 C13 P2 128.8(5) . . ?
C13 C14 C9 121.6(5) . . ?
C13 C14 C1 122.4(5) . . ?
C9 C14 C1 115.7(5) . . ?
C16 C15 C20 120.0(5) . . ?
C16 C15 C1 126.3(5) . . ?
C20 C15 C1 113.7(5) . . ?
O1 C16 C15 117.9(5) . . ?
O1 C16 C17 123.2(6) . . ?
C15 C16 C17 118.9(5) . . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 O2 123.5(6) . . ?
C18 C19 C20 119.7(5) . . ?
O2 C19 C20 116.8(6) . . ?
C19 C20 C15 119.7(5) . . ?
C19 C20 C8 126.2(5) . . ?
C15 C20 C8 114.0(5) . . ?
C26 C21 C22 119.2(6) . . ?
C26 C21 P1 117.5(5) . . ?
C22 C21 P1 123.3(6) . . ?
C21 C22 C23 119.1(8) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 121.3(8) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.4(8) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.7(8) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.3(7) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C32 116.4(6) . . ?
C28 C27 P1 119.1(5) . . ?
C32 C27 P1 124.5(5) . . ?
C27 C28 C29 121.6(7) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 119.8(7) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.3(7) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.2(7) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 121.7(7) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C38 C33 C34 116.2(6) . . ?
C38 C33 P2 125.7(5) . . ?
C34 C33 P2 118.1(5) . . ?
C33 C34 C35 122.3(8) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C34 119.3(8) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 119.9(8) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.7(8) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 121.6(8) . . ?
C33 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C40 C39 C44 118.3(6) . . ?
C40 C39 P2 119.2(5) . . ?
C44 C39 P2 122.4(5) . . ?
C39 C40 C41 120.0(7) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 121.5(8) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C43 119.2(8) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 121.1(8) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C39 C44 C43 119.8(7) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C2AC C1AC H1A1 109.5 . . ?
C2AC C1AC H1A2 109.5 . . ?
H1A1 C1AC H1A2 109.5 . . ?
C2AC C1AC H1A3 109.5 . . ?
H1A1 C1AC H1A3 109.5 . . ?
H1A2 C1AC H1A3 109.5 . . ?
O1AC C2AC C3AC 120.7(14) . . ?
O1AC C2AC C1AC 120.2(14) . . ?
C3AC C2AC C1AC 119.0(12) . . ?
C2AC C3AC H3A1 109.5 . . ?
C2AC C3AC H3A2 109.5 . . ?
H3A1 C3AC H3A2 109.5 . . ?
C2AC C3AC H3A3 109.5 . . ?
H3A1 C3AC H3A3 109.5 . . ?
H3A2 C3AC H3A3 109.5 . . ?
C5AC C4AC H4A1 109.5 . . ?
C5AC C4AC H4A2 109.5 . . ?
H4A1 C4AC H4A2 109.5 . . ?
C5AC C4AC H4A3 109.5 . . ?
H4A1 C4AC H4A3 109.5 . . ?
H4A2 C4AC H4A3 109.5 . . ?
O2AC C5AC C4AC 122.9(14) . . ?
O2AC C5AC C6AC 118.1(14) . . ?
C4AC C5AC C6AC 118.7(12) . . ?
C5AC C6AC H6A1 109.5 . . ?
C5AC C6AC H6A2 109.5 . . ?
H6A1 C6AC H6A2 109.5 . . ?
C5AC C6AC H6A3 109.5 . . ?
H6A1 C6AC H6A3 109.5 . . ?
H6A2 C6AC H6A3 109.5 . . ?
C16 O1 H1O 107.0 . . ?
C19 O2 H2O 106(7) . . ?
C3 P1 C27 106.2(3) . . ?
C3 P1 C21 106.8(3) . . ?
C27 P1 C21 104.3(3) . . ?
C3 P1 Pd1 102.2(2) . . ?
C27 P1 Pd1 118.3(2) . . ?
C21 P1 Pd1 117.9(2) . . ?
C13 P2 C33 108.1(3) . . ?
C13 P2 C39 106.1(3) . . ?
C33 P2 C39 103.6(3) . . ?
C13 P2 Pd1 102.7(2) . . ?
C33 P2 Pd1 118.6(2) . . ?
C39 P2 Pd1 116.9(2) . . ?
C1 Pd1 P2 84.74(16) . . ?
C1 Pd1 P1 84.36(16) . . ?
P2 Pd1 P1 153.89(6) . . ?
C1 Pd1 Cl1 173.23(16) . . ?
P2 Pd1 Cl1 97.59(6) . . ?
P1 Pd1 Cl1 95.99(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O1AC 0.82 1.93 2.750(8) 173.5 .
O2 H2O Cl1 0.83(2) 2.34(6) 3.098(5) 151(10) 1_655

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.094
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11_CCDC-1411552
_database_code_depnum_ccdc_archive 'CCDC 1411552'
_audit_update_record             
;
2016-08-11 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H31 Cl O2 P2 Pt, 4(C2 H3 N)'
_chemical_formula_sum            'C52 H43 Cl N4 O2 P2 Pt'
_chemical_formula_weight         1048.38

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                   12.485(1)
_cell_length_b                   14.669(2)
_cell_length_c                   15.038(2)
_cell_angle_alpha                118.029(2)
_cell_angle_beta                 106.215(2)
_cell_angle_gamma                90.297(2)
_cell_volume                     2303.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    9005
_cell_measurement_theta_min      2.167
_cell_measurement_theta_max      27.874

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    3.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5248
_exptl_absorpt_correction_T_max  0.7391
_exptl_absorpt_process_details   'Bruker SADABS V2.05'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22979
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8896
_reflns_number_gt                7846
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0531P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8896
_refine_ls_number_parameters     606
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6740(3) 0.7868(3) 0.8542(3) 0.0216(8) Uani 1 1 d . A .
C2 C 0.6599(3) 0.6760(3) 0.8345(3) 0.0223(8) Uani 1 1 d . . .
C3 C 0.7009(3) 0.5955(3) 0.7657(3) 0.0243(9) Uani 1 1 d . . .
C4 C 0.6836(4) 0.4947(4) 0.7528(4) 0.0334(10) Uani 1 1 d . . .
H4 H 0.7105 0.4387 0.7038 0.040 Uiso 1 1 calc R . .
C5 C 0.6274(4) 0.4778(4) 0.8118(4) 0.0352(11) Uani 1 1 d . . .
H5 H 0.6132 0.4092 0.8013 0.042 Uiso 1 1 calc R . .
C6 C 0.5909(4) 0.5607(4) 0.8873(4) 0.0314(10) Uani 1 1 d . . .
H6 H 0.5539 0.5489 0.9291 0.038 Uiso 1 1 calc R . .
C7 C 0.6097(3) 0.6596(3) 0.8998(3) 0.0233(9) Uani 1 1 d . . .
C8 C 0.5884(3) 0.7610(3) 0.9840(3) 0.0230(9) Uani 1 1 d . . .
H8 H 0.5564 0.7513 1.0335 0.028 Uiso 1 1 calc R . .
C9 C 0.5145(3) 0.8123(3) 0.9270(3) 0.0212(8) Uani 1 1 d . . .
C10 C 0.4171(3) 0.8507(3) 0.9414(3) 0.0233(9) Uani 1 1 d . . .
H10 H 0.3833 0.8393 0.9854 0.028 Uiso 1 1 calc R . .
C11 C 0.3678(4) 0.9069(3) 0.8912(3) 0.0259(9) Uani 1 1 d . . .
H11 H 0.2997 0.9325 0.9004 0.031 Uiso 1 1 calc R . .
C12 C 0.4168(4) 0.9253(3) 0.8288(3) 0.0261(9) Uani 1 1 d . . .
H12 H 0.3841 0.9654 0.7969 0.031 Uiso 1 1 calc R . .
C13 C 0.5149(3) 0.8846(3) 0.8124(3) 0.0214(8) Uani 1 1 d . . .
C14 C 0.5630(3) 0.8277(3) 0.8598(3) 0.0213(8) Uani 1 1 d . . .
C15 C 0.7505(4) 0.8482(3) 0.9729(3) 0.0239(9) Uani 1 1 d . . .
C16 C 0.8534(4) 0.9129(4) 1.0157(3) 0.0280(10) Uani 1 1 d . . .
C17 C 0.9075(4) 0.9635(4) 1.1245(4) 0.0357(11) Uani 1 1 d . . .
H17 H 0.9781 1.0080 1.1540 0.043 Uiso 1 1 calc R . .
C18 C 0.8591(4) 0.9493(4) 1.1900(4) 0.0354(11) Uani 1 1 d . . .
H18 H 0.8962 0.9857 1.2647 0.042 Uiso 1 1 calc R . .
C19 C 0.7580(4) 0.8833(4) 1.1494(3) 0.0311(10) Uani 1 1 d . . .
C20 C 0.7031(3) 0.8330(3) 1.0403(3) 0.0240(9) Uani 1 1 d . . .
C21 C 0.6404(4) 1.0441(4) 0.7976(3) 0.0296(10) Uani 1 1 d . . .
C22 C 0.7543(4) 1.0862(4) 0.8521(4) 0.0422(12) Uani 1 1 d . . .
H22 H 0.8085 1.0420 0.8562 0.051 Uiso 1 1 calc R . .
C23 C 0.7875(5) 1.1930(4) 0.9001(5) 0.0522(15) Uani 1 1 d . . .
H23 H 0.8652 1.2219 0.9375 0.063 Uiso 1 1 calc R . .
C24 C 0.7110(5) 1.2573(4) 0.8948(4) 0.0463(13) Uani 1 1 d . . .
H24 H 0.7357 1.3304 0.9276 0.056 Uiso 1 1 calc R . .
C25 C 0.5984(5) 1.2174(4) 0.8425(4) 0.0388(12) Uani 1 1 d . . .
H25 H 0.5450 1.2628 0.8399 0.047 Uiso 1 1 calc R . .
C26 C 0.5629(4) 1.1107(4) 0.7936(3) 0.0315(10) Uani 1 1 d . . .
H26 H 0.4850 1.0829 0.7570 0.038 Uiso 1 1 calc R . .
C27 C 0.5008(4) 0.8651(4) 0.6071(3) 0.0332(11) Uani 1 1 d . . .
C28 C 0.5352(7) 0.8925(5) 0.5418(4) 0.0595(17) Uani 1 1 d . . .
H28 H 0.6066 0.9346 0.5678 0.071 Uiso 1 1 calc R . .
C29 C 0.4662(8) 0.8588(5) 0.4389(5) 0.073(2) Uani 1 1 d . . .
H29 H 0.4904 0.8772 0.3942 0.087 Uiso 1 1 calc R . .
C30 C 0.3632(7) 0.7990(5) 0.4019(4) 0.065(2) Uani 1 1 d . . .
H30 H 0.3158 0.7762 0.3313 0.078 Uiso 1 1 calc R . .
C31 C 0.3278(6) 0.7718(5) 0.4648(4) 0.0639(19) Uani 1 1 d . . .
H31 H 0.2555 0.7309 0.4385 0.077 Uiso 1 1 calc R . .
C32 C 0.3979(5) 0.8038(4) 0.5691(4) 0.0455(13) Uani 1 1 d . . .
H32 H 0.3741 0.7832 0.6127 0.055 Uiso 1 1 calc R . .
C33 C 0.9307(4) 0.6339(4) 0.7606(3) 0.0282(10) Uani 1 1 d . . .
C34 C 0.9663(4) 0.5579(5) 0.7827(5) 0.0496(14) Uani 1 1 d . . .
H34 H 0.9125 0.5058 0.7738 0.060 Uiso 1 1 calc R . .
C35 C 1.0827(4) 0.5550(5) 0.8189(5) 0.0510(14) Uani 1 1 d . . .
H35 H 1.1069 0.5002 0.8325 0.061 Uiso 1 1 calc R . .
C36 C 1.1590(4) 0.6298(5) 0.8341(4) 0.0536(15) Uani 1 1 d . . .
H36 H 1.2374 0.6281 0.8588 0.064 Uiso 1 1 calc R . .
C37 C 1.1244(5) 0.7087(5) 0.8141(7) 0.080(2) Uani 1 1 d . . .
H37 H 1.1790 0.7615 0.8252 0.096 Uiso 1 1 calc R . .
C38 C 1.0096(5) 0.7121(5) 0.7777(5) 0.0567(16) Uani 1 1 d . . .
H38 H 0.9858 0.7674 0.7647 0.068 Uiso 1 1 calc R . .
C39 C 0.7442(4) 0.5426(4) 0.5663(3) 0.0306(10) Uani 1 1 d . . .
C42 C 0.6772(6) 0.4012(5) 0.3492(4) 0.0607(17) Uani 1 1 d . . .
H42 H 0.6655 0.3584 0.2785 0.058(17) Uiso 1 1 d R A .
C40A C 0.6391(11) 0.4996(15) 0.5094(10) 0.063(5) Uani 0.50 1 d P A 1
H40A H 0.5822 0.5178 0.5427 0.075 Uiso 0.50 1 calc PR A 1
C41A C 0.6082(16) 0.4272(16) 0.4004(14) 0.071(6) Uani 0.50 1 d P A 1
H41A H 0.5310 0.3963 0.3634 0.085 Uiso 0.50 1 calc PR A 1
C43A C 0.7956(11) 0.4541(14) 0.4092(9) 0.076(5) Uani 0.50 1 d P A 1
H43A H 0.8491 0.4426 0.3723 0.091 Uiso 0.50 1 calc PR A 1
C44A C 0.8296(9) 0.5194(12) 0.5173(9) 0.060(4) Uani 0.50 1 d P A 1
H44A H 0.9069 0.5478 0.5573 0.072 Uiso 0.50 1 calc PR A 1
C40B C 0.6468(10) 0.5490(11) 0.4920(10) 0.041(3) Uani 0.50 1 d P A 2
H40B H 0.6072 0.6063 0.5160 0.049 Uiso 0.50 1 calc PR A 2
C41B C 0.6109(12) 0.4735(12) 0.3875(12) 0.043(3) Uani 0.50 1 d P A 2
H41B H 0.5398 0.4716 0.3418 0.051 Uiso 0.50 1 calc PR A 2
C43B C 0.7596(13) 0.3853(11) 0.4179(9) 0.062(4) Uani 0.50 1 d P A 2
H43B H 0.7939 0.3243 0.3929 0.074 Uiso 0.50 1 calc PR A 2
C44B C 0.7946(11) 0.4597(10) 0.5266(9) 0.052(3) Uani 0.50 1 d P A 2
H44B H 0.8565 0.4504 0.5736 0.062 Uiso 0.50 1 calc PR A 2
Cl1 Cl 0.80655(16) 0.82203(14) 0.62309(13) 0.0653(4) Uani 1 1 d . A .
O1 O 0.9024(3) 0.9272(3) 0.9506(3) 0.0384(8) Uani 1 1 d D . .
H1 H 0.944(6) 0.975(6) 0.956(7) 0.14(4) Uiso 1 1 d D . .
O2 O 0.7059(3) 0.8657(3) 1.2107(2) 0.0387(8) Uani 1 1 d D . .
H2 H 0.736(5) 0.906(4) 1.2751(19) 0.07(2) Uiso 1 1 d D . .
P1 P 0.59753(10) 0.90428(9) 0.73908(8) 0.0258(2) Uani 1 1 d . A .
P2 P 0.78273(9) 0.63963(9) 0.70624(9) 0.0256(2) Uani 1 1 d . A .
Pt1 Pt 0.725552(14) 0.795065(13) 0.737286(13) 0.02618(7) Uani 1 1 d . . .
C1AN C 0.8448(7) 1.0211(6) 1.5190(5) 0.076(2) Uani 1 1 d . . .
C2AN C 0.8837(8) 1.0758(7) 1.6336(5) 0.104(3) Uani 1 1 d . . .
H2A1 H 0.9554 1.1219 1.6599 0.156 Uiso 1 1 calc R . .
H2A2 H 0.8948 1.0249 1.6590 0.156 Uiso 1 1 calc R . .
H2A3 H 0.8273 1.1176 1.6598 0.156 Uiso 1 1 calc R . .
N1 N 0.8139(7) 0.9799(6) 1.4300(4) 0.102(2) Uani 1 1 d . . .
C3AN C -0.0002(6) 0.3608(5) 0.8921(6) 0.0627(17) Uani 1 1 d . . .
C4AN C 0.1064(6) 0.3526(7) 0.9514(7) 0.088(2) Uani 1 1 d . . .
H4A1 H 0.1631 0.3543 0.9182 0.132 Uiso 1 1 calc R . .
H4A2 H 0.1007 0.2866 0.9526 0.132 Uiso 1 1 calc R . .
H4A3 H 0.1287 0.4113 1.0243 0.132 Uiso 1 1 calc R . .
N2 N -0.0841(6) 0.3673(6) 0.8450(7) 0.108(3) Uani 1 1 d . . .
C5AN C 0.3209(6) 0.3777(7) 0.7753(8) 0.079(2) Uani 1 1 d . . .
C6AN C 0.3179(10) 0.3072(10) 0.6698(9) 0.151(5) Uani 1 1 d . . .
H6A1 H 0.3927 0.2873 0.6701 0.226 Uiso 1 1 calc R . .
H6A2 H 0.2964 0.3411 0.6261 0.226 Uiso 1 1 calc R . .
H6A3 H 0.2624 0.2445 0.6404 0.226 Uiso 1 1 calc R . .
N3 N 0.3266(7) 0.4353(7) 0.8600(7) 0.103(2) Uani 1 1 d . . .
C7AN C 0.9864(19) 0.6840(18) 0.4430(19) 0.112(6) Uiso 0.50 1 d PD B 1
C8AN C 0.9259(16) 0.6134(15) 0.4559(15) 0.102(6) Uiso 0.50 1 d PD B 1
H8A1 H 0.9094 0.6505 0.5231 0.152 Uiso 0.50 1 calc PR B 1
H8A2 H 0.9710 0.5592 0.4569 0.152 Uiso 0.50 1 calc PR B 1
H8A3 H 0.8549 0.5808 0.3968 0.152 Uiso 0.50 1 calc PR B 1
N4A N 1.008(3) 0.737(2) 0.415(2) 0.133(9) Uiso 0.50 1 d PD B 1
C7BN C 1.040(2) 0.755(2) 0.497(2) 0.134(8) Uiso 0.50 1 d PD C 2
C8BN C 0.980(4) 0.745(4) 0.395(3) 0.27(4) Uiso 0.50 1 d PD C 2
H8B1 H 0.8983 0.7304 0.3797 0.399 Uiso 0.50 1 calc PR C 2
H8B2 H 1.0030 0.6882 0.3392 0.399 Uiso 0.50 1 calc PR C 2
H8B3 H 0.9984 0.8110 0.3959 0.399 Uiso 0.50 1 calc PR C 2
N4B N 1.087(3) 0.765(3) 0.580(2) 0.226(13) Uiso 0.50 1 d PD C 2


_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
C1 C2 1.510(6) . ?
C1 C14 1.520(6) . ?
C1 C15 1.562(5) . ?
C1 Pt1 2.085(4) . ?
C2 C3 1.372(6) . ?
C2 C7 1.406(6) . ?
C3 C4 1.406(6) . ?
C3 P2 1.818(4) . ?
C4 C5 1.375(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.519(6) . ?
C8 C9 1.524(6) . ?
C8 C20 1.532(6) . ?
C8 H8 1.0000 . ?
C9 C10 1.373(6) . ?
C9 C14 1.412(6) . ?
C10 C11 1.400(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(6) . ?
C13 P1 1.814(4) . ?
C15 C16 1.385(6) . ?
C15 C20 1.404(6) . ?
C16 O1 1.381(6) . ?
C16 C17 1.386(6) . ?
C17 C18 1.379(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(7) . ?
C18 H18 0.9500 . ?
C19 O2 1.378(6) . ?
C19 C20 1.392(6) . ?
C21 C26 1.388(6) . ?
C21 C22 1.391(7) . ?
C21 P1 1.816(5) . ?
C22 C23 1.383(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.358(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.372(8) . ?
C27 C28 1.381(7) . ?
C27 P1 1.820(4) . ?
C28 C29 1.383(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.355(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.408(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.350(7) . ?
C33 C38 1.386(7) . ?
C33 P2 1.820(4) . ?
C34 C35 1.410(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.340(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.369(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40A 1.307(15) . ?
C39 C44B 1.328(12) . ?
C39 C44A 1.415(11) . ?
C39 C40B 1.441(13) . ?
C39 P2 1.816(4) . ?
C42 C41A 1.26(2) . ?
C42 C43B 1.347(14) . ?
C42 C41B 1.357(17) . ?
C42 C43A 1.479(14) . ?
C42 H42 0.9116 . ?
C40A C41A 1.40(2) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
C43A C44A 1.374(15) . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
C40B C41B 1.36(2) . ?
C40B H40B 0.9500 . ?
C41B H41B 0.9500 . ?
C43B C44B 1.406(15) . ?
C43B H43B 0.9500 . ?
C44B H44B 0.9500 . ?
Cl1 Pt1 2.3942(15) . ?
O1 H1 0.83(2) . ?
O2 H2 0.83(2) . ?
P1 Pt1 2.2654(11) . ?
P2 Pt1 2.2648(12) . ?
C1AN N1 1.120(8) . ?
C1AN C2AN 1.442(9) . ?
C2AN H2A1 0.9800 . ?
C2AN H2A2 0.9800 . ?
C2AN H2A3 0.9800 . ?
N1 H2 1.97(2) . ?
C3AN N2 1.122(8) . ?
C3AN C4AN 1.421(9) . ?
C4AN H4A1 0.9800 . ?
C4AN H4A2 0.9800 . ?
C4AN H4A3 0.9800 . ?
C5AN N3 1.131(10) . ?
C5AN C6AN 1.418(13) . ?
C6AN H6A1 0.9800 . ?
C6AN H6A2 0.9800 . ?
C6AN H6A3 0.9800 . ?
C7AN N4A 1.101(17) . ?
C7AN C8AN 1.394(17) . ?
C8AN H8A1 0.9800 . ?
C8AN H8A2 0.9800 . ?
C8AN H8A3 0.9800 . ?
C7BN N4B 1.157(18) . ?
C7BN C8BN 1.453(19) . ?
C8BN H8B1 0.9800 . ?
C8BN H8B2 0.9800 . ?
C8BN H8B3 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
C2 C1 C14 108.5(3) . . ?
C2 C1 C15 102.1(3) . . ?
C14 C1 C15 102.1(3) . . ?
C2 C1 Pt1 111.3(3) . . ?
C14 C1 Pt1 111.8(3) . . ?
C15 C1 Pt1 120.0(3) . . ?
C3 C2 C7 119.5(4) . . ?
C3 C2 C1 124.5(4) . . ?
C7 C2 C1 115.7(4) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 P2 111.9(3) . . ?
C4 C3 P2 127.5(3) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.0(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 C8 127.3(4) . . ?
C2 C7 C8 112.2(4) . . ?
C7 C8 C9 107.6(3) . . ?
C7 C8 C20 104.6(3) . . ?
C9 C8 C20 104.0(3) . . ?
C7 C8 H8 113.2 . . ?
C9 C8 H8 113.2 . . ?
C20 C8 H8 113.2 . . ?
C10 C9 C14 119.8(4) . . ?
C10 C9 C8 127.8(4) . . ?
C14 C9 C8 112.1(3) . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 P1 112.5(3) . . ?
C12 C13 P1 127.3(3) . . ?
C13 C14 C9 119.9(4) . . ?
C13 C14 C1 124.5(4) . . ?
C9 C14 C1 115.3(3) . . ?
C16 C15 C20 119.5(4) . . ?
C16 C15 C1 128.3(4) . . ?
C20 C15 C1 112.2(4) . . ?
O1 C16 C15 120.3(4) . . ?
O1 C16 C17 119.8(4) . . ?
C15 C16 C17 119.9(4) . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.4(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
O2 C19 C18 124.0(4) . . ?
O2 C19 C20 117.3(4) . . ?
C18 C19 C20 118.6(4) . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 C8 124.7(4) . . ?
C15 C20 C8 114.7(3) . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 P1 122.1(4) . . ?
C22 C21 P1 118.7(4) . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 120.5(5) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C27 C28 119.6(5) . . ?
C32 C27 P1 121.2(4) . . ?
C28 C27 P1 119.0(4) . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.7(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.2(7) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 119.3(6) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C38 119.5(5) . . ?
C34 C33 P2 123.8(4) . . ?
C38 C33 P2 116.7(4) . . ?
C33 C34 C35 120.7(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.5(6) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 119.2(6) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C40A C39 C44B 99.5(10) . . ?
C40A C39 C44A 119.9(8) . . ?
C44B C39 C44A 45.3(7) . . ?
C40A C39 C40B 37.5(8) . . ?
C44B C39 C40B 116.0(8) . . ?
C44A C39 C40B 106.3(8) . . ?
C40A C39 P2 121.4(6) . . ?
C44B C39 P2 124.7(6) . . ?
C44A C39 P2 118.5(5) . . ?
C40B C39 P2 119.2(6) . . ?
C41A C42 C43B 98.8(11) . . ?
C41A C42 C41B 35.0(9) . . ?
C43B C42 C41B 119.1(9) . . ?
C41A C42 C43A 116.4(10) . . ?
C43B C42 C43A 49.0(9) . . ?
C41B C42 C43A 106.7(10) . . ?
C41A C42 H42 130.4 . . ?
C43B C42 H42 117.2 . . ?
C41B C42 H42 123.4 . . ?
C43A C42 H42 113.0 . . ?
C39 C40A C41A 121.8(13) . . ?
C39 C40A H40A 119.1 . . ?
C41A C40A H40A 119.1 . . ?
C42 C41A C40A 123.4(15) . . ?
C42 C41A H41A 118.3 . . ?
C40A C41A H41A 118.3 . . ?
C44A C43A C42 121.2(10) . . ?
C44A C43A H43A 119.4 . . ?
C42 C43A H43A 119.4 . . ?
C43A C44A C39 116.9(10) . . ?
C43A C44A H44A 121.5 . . ?
C39 C44A H44A 121.5 . . ?
C41B C40B C39 120.8(11) . . ?
C41B C40B H40B 119.6 . . ?
C39 C40B H40B 119.6 . . ?
C42 C41B C40B 119.7(12) . . ?
C42 C41B H41B 120.1 . . ?
C40B C41B H41B 120.1 . . ?
C42 C43B C44B 119.5(10) . . ?
C42 C43B H43B 120.3 . . ?
C44B C43B H43B 120.3 . . ?
C39 C44B C43B 122.5(10) . . ?
C39 C44B H44B 118.8 . . ?
C43B C44B H44B 118.8 . . ?
C16 O1 H1 136(7) . . ?
C19 O2 H2 113(5) . . ?
C13 P1 C21 107.98(19) . . ?
C13 P1 C27 106.8(2) . . ?
C21 P1 C27 104.2(2) . . ?
C13 P1 Pt1 102.57(14) . . ?
C21 P1 Pt1 121.78(16) . . ?
C27 P1 Pt1 112.62(15) . . ?
C39 P2 C3 107.6(2) . . ?
C39 P2 C33 104.3(2) . . ?
C3 P2 C33 108.3(2) . . ?
C39 P2 Pt1 114.01(16) . . ?
C3 P2 Pt1 101.53(14) . . ?
C33 P2 Pt1 120.41(16) . . ?
C1 Pt1 P2 85.02(11) . . ?
C1 Pt1 P1 85.68(12) . . ?
P2 Pt1 P1 155.40(4) . . ?
C1 Pt1 Cl1 172.01(12) . . ?
P2 Pt1 Cl1 96.85(5) . . ?
P1 Pt1 Cl1 95.50(5) . . ?
N1 C1AN C2AN 178.9(9) . . ?
C1AN C2AN H2A1 109.5 . . ?
C1AN C2AN H2A2 109.5 . . ?
H2A1 C2AN H2A2 109.5 . . ?
C1AN C2AN H2A3 109.5 . . ?
H2A1 C2AN H2A3 109.5 . . ?
H2A2 C2AN H2A3 109.5 . . ?
C1AN N1 H2 171(2) . . ?
N2 C3AN C4AN 179.8(8) . . ?
C3AN C4AN H4A1 109.5 . . ?
C3AN C4AN H4A2 109.5 . . ?
H4A1 C4AN H4A2 109.5 . . ?
C3AN C4AN H4A3 109.5 . . ?
H4A1 C4AN H4A3 109.5 . . ?
H4A2 C4AN H4A3 109.5 . . ?
N3 C5AN C6AN 177.9(11) . . ?
C5AN C6AN H6A1 109.5 . . ?
C5AN C6AN H6A2 109.5 . . ?
H6A1 C6AN H6A2 109.5 . . ?
C5AN C6AN H6A3 109.5 . . ?
H6A1 C6AN H6A3 109.5 . . ?
H6A2 C6AN H6A3 109.5 . . ?
N4A C7AN C8AN 162(3) . . ?
N4B C7BN C8BN 178(4) . . ?
C7BN C8BN H8B1 109.5 . . ?
C7BN C8BN H8B2 109.5 . . ?
H8B1 C8BN H8B2 109.5 . . ?
C7BN C8BN H8B3 109.4 . . ?
H8B1 C8BN H8B3 109.5 . . ?
H8B2 C8BN H8B3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O1 0.83(2) 2.07(6) 2.766(7) 141(8) 2_777
O2 H2 N1 0.83(2) 1.97(2) 2.792(6) 170(7) .

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.112
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11X_CCDC-1411553
_database_code_depnum_ccdc_archive 'CCDC 1411553'
_audit_update_record             
;
2016-08-21 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_11X_CCDC-1411553    
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: structure **11X_CCDC-411553** is derived from very weak data,  I/sigma is below 3 at 20 degrees in 2Theta and can therefore  serve only as a connectivity study.
;
_vrf_PLAT020_11X_CCDC-1411553    
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.377 Report
RESPONSE: structure **11X_CCDC-411553** is derived from very weak data,  I/sigma is below 3 at 20 degrees in 2Theta and can therefore  serve only as a connectivity study.
;
# Added during the CSD deposition process: Sunday 21 August 2016 09:40 AM
# end Validation Reply Form


_vrf                             
;
structure **11X_CCDC-411553** is derived from very weak data, 
I/sigma is below 3 at 20 degrees in 2Theta and can therefore 
serve only as a connectivity study.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H36 N O2 P2 Pt, 3(C5 H5 N), Cl'
_chemical_formula_sum            'C64 H51 Cl N4 O2 P2 Pt'
_chemical_formula_weight         1200.57

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'
Cl Cl 0.1484 0.1585 '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'
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   P2(1)/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                   12.892(6)
_cell_length_b                   15.613(8)
_cell_length_c                   26.90(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.48(1)
_cell_angle_gamma                90.00
_cell_volume                     5306(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(1)
_cell_measurement_reflns_used    1034
_cell_measurement_theta_min      2.386
_cell_measurement_theta_max      25.589

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_process_details   'Bruker SADABS V2.05'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(1)
_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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55705
_diffrn_reflns_av_R_equivalents  0.3765
_diffrn_reflns_av_unetI/netI     0.3204
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.00
_reflns_number_total             11508
_reflns_number_gt                4814
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0662P)²+0.0000P] where P=(Fo²+2Fc²)/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         11508
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2712
_refine_ls_R_factor_gt           0.1224
_refine_ls_wR_factor_ref         0.2509
_refine_ls_wR_factor_gt          0.2040
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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
C1 C 0.1592(10) 0.3370(9) 0.1513(5) 0.033(3) Uani 1 1 d . . .
C2 C 0.0443(12) 0.3079(10) 0.1596(5) 0.044(4) Uani 1 1 d . . .
C3 C -0.0184(12) 0.3624(10) 0.1793(5) 0.041(4) Uani 1 1 d . . .
C4 C -0.1173(12) 0.3337(10) 0.1874(6) 0.046(4) Uani 1 1 d . . .
H4 H -0.1619 0.3703 0.2006 0.056 Uiso 1 1 calc R . .
C5 C -0.1458(13) 0.2521(12) 0.1756(6) 0.061(5) Uani 1 1 d . . .
H5 H -0.2115 0.2329 0.1802 0.074 Uiso 1 1 calc R . .
C6 C -0.0772(13) 0.1940(10) 0.1562(6) 0.051(4) Uani 1 1 d . . .
H6 H -0.0980 0.1378 0.1484 0.061 Uiso 1 1 calc R . .
C7 C 0.0168(12) 0.2219(9) 0.1494(6) 0.046(4) Uani 1 1 d . . .
C8 C 0.1104(11) 0.1712(10) 0.1343(6) 0.048(4) Uani 1 1 d . . .
H8 H 0.0952 0.1101 0.1289 0.057 Uiso 1 1 calc R . .
C9 C 0.1323(11) 0.2138(10) 0.0895(6) 0.043(4) Uani 1 1 d . . .
C10 C 0.1384(14) 0.1811(12) 0.0429(7) 0.064(5) Uani 1 1 d . . .
H10 H 0.1216 0.1238 0.0359 0.077 Uiso 1 1 calc R . .
C11 C 0.1690(15) 0.2311(14) 0.0060(7) 0.074(6) Uani 1 1 d . . .
H11 H 0.1650 0.2085 -0.0263 0.089 Uiso 1 1 calc R . .
C12 C 0.2051(14) 0.3129(13) 0.0156(7) 0.071(6) Uani 1 1 d . . .
H12 H 0.2323 0.3439 -0.0084 0.085 Uiso 1 1 calc R . .
C13 C 0.1997(12) 0.3479(10) 0.0622(7) 0.055(5) Uani 1 1 d . . .
C14 C 0.1624(12) 0.3009(11) 0.0981(6) 0.052(4) Uani 1 1 d . . .
C15 C 0.2323(12) 0.2736(9) 0.1877(6) 0.040(4) Uani 1 1 d . . .
C16 C 0.3186(12) 0.2966(10) 0.2225(6) 0.049(4) Uani 1 1 d . . .
C17 C 0.3769(13) 0.2338(11) 0.2520(7) 0.065(5) Uani 1 1 d . . .
H17 H 0.4336 0.2482 0.2778 0.078 Uiso 1 1 calc R . .
C18 C 0.3489(14) 0.1494(12) 0.2420(8) 0.069(5) Uani 1 1 d . . .
H18 H 0.3900 0.1068 0.2605 0.083 Uiso 1 1 calc R . .
C19 C 0.2651(13) 0.1263(10) 0.2068(7) 0.049(4) Uani 1 1 d . . .
C20 C 0.2034(10) 0.1886(10) 0.1781(6) 0.039(4) Uani 1 1 d . . .
C21 C -0.0495(12) 0.5501(9) 0.1863(6) 0.043(4) Uani 1 1 d . . .
C22 C -0.0348(14) 0.6231(11) 0.2138(6) 0.063(5) Uani 1 1 d . . .
H22 H 0.0200 0.6263 0.2420 0.076 Uiso 1 1 calc R . .
C23 C -0.1001(16) 0.6934(12) 0.2006(8) 0.077(6) Uani 1 1 d . . .
H23 H -0.0913 0.7436 0.2196 0.092 Uiso 1 1 calc R . .
C24 C -0.1787(18) 0.6852(15) 0.1579(9) 0.092(7) Uani 1 1 d . . .
H24 H -0.2224 0.7320 0.1476 0.111 Uiso 1 1 calc R . .
C25 C -0.1954(15) 0.6124(15) 0.1303(8) 0.084(6) Uani 1 1 d . . .
H25 H -0.2511 0.6079 0.1026 0.101 Uiso 1 1 calc R . .
C26 C -0.1287(14) 0.5467(11) 0.1445(7) 0.069(5) Uani 1 1 d . . .
H26 H -0.1369 0.4971 0.1249 0.082 Uiso 1 1 calc R . .
C27 C 0.0690(12) 0.4535(10) 0.2690(6) 0.048(4) Uani 1 1 d . . .
C28 C 0.1692(14) 0.4399(10) 0.2964(7) 0.061(5) Uani 1 1 d . . .
H28 H 0.2263 0.4386 0.2800 0.073 Uiso 1 1 calc R . .
C29 C 0.1857(18) 0.4281(14) 0.3480(8) 0.086(7) Uani 1 1 d . . .
H29 H 0.2540 0.4181 0.3660 0.103 Uiso 1 1 calc R . .
C30 C 0.106(2) 0.4307(13) 0.3732(8) 0.092(8) Uani 1 1 d . . .
H30 H 0.1202 0.4236 0.4082 0.111 Uiso 1 1 calc R . .
C31 C 0.0020(18) 0.4439(11) 0.3473(8) 0.067(5) Uani 1 1 d . . .
H31 H -0.0543 0.4447 0.3642 0.080 Uiso 1 1 calc R . .
C32 C -0.0127(14) 0.4556(11) 0.2969(7) 0.063(5) Uani 1 1 d . . .
H32 H -0.0812 0.4656 0.2792 0.075 Uiso 1 1 calc R . .
C33 C 0.2102(13) 0.5338(12) 0.0372(7) 0.055(4) Uani 1 1 d . . .
C34 C 0.2656(14) 0.6114(14) 0.0439(8) 0.075(6) Uani 1 1 d . . .
H34 H 0.3227 0.6181 0.0709 0.091 Uiso 1 1 calc R . .
C35 C 0.2360(18) 0.6759(13) 0.0114(9) 0.084(7) Uani 1 1 d . . .
H35 H 0.2726 0.7275 0.0159 0.101 Uiso 1 1 calc R . .
C36 C 0.153(2) 0.6667(14) -0.0280(8) 0.084(7) Uani 1 1 d . . .
H36 H 0.1332 0.7113 -0.0508 0.101 Uiso 1 1 calc R . .
C37 C 0.0988(16) 0.5898(17) -0.0337(8) 0.091(7) Uani 1 1 d . . .
H37 H 0.0414 0.5833 -0.0605 0.109 Uiso 1 1 calc R . .
C38 C 0.1276(15) 0.5225(14) -0.0007(7) 0.077(6) Uani 1 1 d . . .
H38 H 0.0906 0.4710 -0.0047 0.092 Uiso 1 1 calc R . .
C39 C 0.3959(12) 0.4458(9) 0.0910(7) 0.047(4) Uani 1 1 d . . .
C40 C 0.4418(16) 0.4303(11) 0.0490(7) 0.065(5) Uani 1 1 d . . .
H40 H 0.3978 0.4238 0.0173 0.078 Uiso 1 1 calc R . .
C41 C 0.5457(17) 0.4245(13) 0.0523(9) 0.079(6) Uani 1 1 d . . .
H41 H 0.5748 0.4168 0.0237 0.095 Uiso 1 1 calc R . .
C42 C 0.6066(17) 0.4302(14) 0.0984(11) 0.090(7) Uani 1 1 d . . .
H42 H 0.6795 0.4263 0.1013 0.109 Uiso 1 1 calc R . .
C43 C 0.5678(18) 0.4416(15) 0.1421(9) 0.101(8) Uani 1 1 d . . .
H43 H 0.6129 0.4438 0.1737 0.121 Uiso 1 1 calc R . .
C44 C 0.4602(14) 0.4496(11) 0.1376(7) 0.064(5) Uani 1 1 d . . .
H44 H 0.4313 0.4575 0.1663 0.076 Uiso 1 1 calc R . .
C45 C 0.2812(15) 0.6281(13) 0.2041(8) 0.082(7) Uani 1 1 d . . .
H45 H 0.3258 0.5923 0.2264 0.098 Uiso 1 1 calc R . .
C46 C 0.290(2) 0.7175(18) 0.2098(11) 0.108(9) Uani 1 1 d . . .
H46 H 0.3423 0.7394 0.2357 0.129 Uiso 1 1 calc R . .
C47 C 0.229(2) 0.7706(17) 0.1802(13) 0.111(10) Uani 1 1 d . . .
H47 H 0.2391 0.8291 0.1861 0.133 Uiso 1 1 calc R . .
C48 C 0.150(2) 0.7439(15) 0.1402(10) 0.108(8) Uani 1 1 d . . .
H48 H 0.1097 0.7820 0.1176 0.129 Uiso 1 1 calc R . .
C49 C 0.1358(14) 0.6570(12) 0.1370(7) 0.069(5) Uani 1 1 d . . .
H49 H 0.0777 0.6347 0.1146 0.082 Uiso 1 1 calc R . .
C50 C 0.506(2) 0.231(2) 0.3846(11) 0.140(10) Uiso 1 1 d . . .
H50 H 0.5325 0.2042 0.3590 0.168 Uiso 1 1 calc R . .
C51 C 0.4593(18) 0.1822(17) 0.4169(9) 0.112(8) Uiso 1 1 d . . .
H51 H 0.4604 0.1228 0.4142 0.135 Uiso 1 1 calc R . .
C52 C 0.4161(16) 0.2153(15) 0.4494(8) 0.092(7) Uiso 1 1 d . . .
H52 H 0.3817 0.1803 0.4689 0.111 Uiso 1 1 calc R . .
C53 C 0.418(2) 0.300(2) 0.4571(12) 0.152(11) Uiso 1 1 d . . .
H53 H 0.3876 0.3238 0.4828 0.182 Uiso 1 1 calc R . .
C54 C 0.465(3) 0.353(2) 0.4259(13) 0.173(13) Uiso 1 1 d . . .
H54 H 0.4621 0.4121 0.4301 0.208 Uiso 1 1 calc R . .
C55 C 0.531(3) 0.686(2) 0.3717(14) 0.165(12) Uiso 1 1 d . . .
H55 H 0.5855 0.7159 0.3618 0.198 Uiso 1 1 calc R . .
C56 C 0.501(4) 0.708(3) 0.4103(18) 0.24(2) Uiso 1 1 d . . .
H56 H 0.5393 0.7466 0.4332 0.283 Uiso 1 1 calc R . .
C57 C 0.411(3) 0.672(3) 0.4173(14) 0.200(16) Uiso 1 1 d . . .
H57 H 0.3729 0.6983 0.4390 0.240 Uiso 1 1 calc R . .
C58 C 0.375(3) 0.602(2) 0.3948(13) 0.165(12) Uiso 1 1 d . . .
H58 H 0.3241 0.5709 0.4070 0.198 Uiso 1 1 calc R . .
C59 C 0.410(3) 0.572(2) 0.3538(14) 0.175(14) Uiso 1 1 d . . .
H59 H 0.3803 0.5234 0.3371 0.210 Uiso 1 1 calc R . .
C60 C 0.684(2) 0.4952(19) 0.4595(12) 0.144(10) Uiso 1 1 d . . .
H60 H 0.6249 0.5302 0.4527 0.173 Uiso 1 1 calc R . .
C61 C 0.726(3) 0.4643(19) 0.5071(12) 0.153(11) Uiso 1 1 d . . .
H61 H 0.6891 0.4740 0.5330 0.184 Uiso 1 1 calc R . .
C62 C 0.816(3) 0.422(2) 0.5180(13) 0.157(12) Uiso 1 1 d . . .
H62 H 0.8417 0.4003 0.5504 0.188 Uiso 1 1 calc R . .
C63 C 0.870(2) 0.4099(19) 0.4784(12) 0.150(11) Uiso 1 1 d . . .
H63 H 0.9388 0.3879 0.4853 0.180 Uiso 1 1 calc R . .
C64 C 0.828(2) 0.4287(17) 0.4337(11) 0.120(9) Uiso 1 1 d . . .
H64 H 0.8635 0.4118 0.4085 0.143 Uiso 1 1 calc R . .
Cl1 Cl 0.5704(4) 0.4235(3) 0.2769(2) 0.0913(18) Uani 1 1 d . . .
N1 N 0.2135(12) 0.5966(12) 0.1693(7) 0.093(6) Uani 1 1 d . . .
N2 N 0.515(2) 0.320(2) 0.3889(11) 0.188(11) Uiso 1 1 d . . .
N3 N 0.482(3) 0.610(2) 0.3386(12) 0.215(13) Uiso 1 1 d . . .
N4 N 0.743(3) 0.468(2) 0.4199(13) 0.216(13) Uiso 1 1 d . . .
O1 O 0.3427(8) 0.3822(7) 0.2305(5) 0.061(3) Uani 1 1 d . . .
H1 H 0.4060 0.3874 0.2425 0.092 Uiso 1 1 calc R . .
O2 O 0.2381(9) 0.0410(7) 0.1959(5) 0.077(4) Uani 1 1 d . . .
H2 H 0.2869 0.0100 0.2095 0.115 Uiso 1 1 calc R . .
P1 P 0.0457(3) 0.4615(3) 0.20171(16) 0.0474(10) Uani 1 1 d . . .
P2 P 0.2529(3) 0.4510(3) 0.08774(17) 0.0489(11) Uani 1 1 d . . .
Pt1 Pt 0.17825(5) 0.46531(4) 0.15723(2) 0.0402(2) Uani 1 1 d . . .


_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
C1 C14 1.55(2) . ?
C1 C15 1.568(19) . ?
C1 C2 1.607(19) . ?
C1 Pt1 2.020(14) . ?
C2 C3 1.353(19) . ?
C2 C7 1.40(2) . ?
C3 C4 1.408(19) . ?
C3 P1 1.800(16) . ?
C4 C5 1.35(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.44(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.33(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.56(2) . ?
C8 C9 1.45(2) . ?
C8 C20 1.529(19) . ?
C8 H8 0.9800 . ?
C9 C10 1.37(2) . ?
C9 C14 1.42(2) . ?
C10 C11 1.38(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.37(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.38(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.37(2) . ?
C13 P2 1.828(17) . ?
C15 C16 1.352(19) . ?
C15 C20 1.39(2) . ?
C16 O1 1.379(18) . ?
C16 C17 1.38(2) . ?
C17 C18 1.38(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.34(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.39(2) . ?
C19 O2 1.392(18) . ?
C21 C22 1.35(2) . ?
C21 C26 1.36(2) . ?
C21 P1 1.841(15) . ?
C22 C23 1.39(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.38(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.35(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.34(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.37(2) . ?
C27 C32 1.41(2) . ?
C27 P1 1.780(16) . ?
C28 C29 1.37(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.34(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.40(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.34(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.33(2) . ?
C33 C34 1.40(2) . ?
C33 P2 1.879(17) . ?
C34 C35 1.34(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.35(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.38(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.38(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.36(2) . ?
C39 C40 1.40(2) . ?
C39 P2 1.829(16) . ?
C40 C41 1.33(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.33(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.38(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.37(2) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 N1 1.25(2) . ?
C45 C46 1.41(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.30(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.39(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.37(3) . ?
C48 H48 0.9300 . ?
C49 N1 1.52(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.39(3) . ?
C50 N2 1.40(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.24(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.34(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.40(4) . ?
C53 H53 0.9300 . ?
C54 N2 1.39(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.23(4) . ?
C55 N3 1.54(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.34(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.29(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.35(4) . ?
C58 H58 0.9300 . ?
C59 N3 1.22(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.37(3) . ?
C60 N4 1.49(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.32(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.40(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.25(3) . ?
C63 H63 0.9300 . ?
C64 N4 1.24(4) . ?
C64 H64 0.9300 . ?
N1 Pt1 2.110(19) . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?
P1 Pt1 2.273(4) . ?
P2 Pt1 2.277(5) . ?

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
C14 C1 C15 103.0(12) . . ?
C14 C1 C2 102.7(10) . . ?
C15 C1 C2 100.9(11) . . ?
C14 C1 Pt1 114.1(10) . . ?
C15 C1 Pt1 121.9(9) . . ?
C2 C1 Pt1 111.8(9) . . ?
C3 C2 C7 122.1(15) . . ?
C3 C2 C1 121.0(13) . . ?
C7 C2 C1 116.6(14) . . ?
C2 C3 C4 119.3(14) . . ?
C2 C3 P1 113.7(11) . . ?
C4 C3 P1 126.3(11) . . ?
C5 C4 C3 118.6(15) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.6(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 119.1(15) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 119.1(15) . . ?
C6 C7 C8 129.8(14) . . ?
C2 C7 C8 110.9(13) . . ?
C9 C8 C20 107.8(13) . . ?
C9 C8 C7 105.8(12) . . ?
C20 C8 C7 103.8(12) . . ?
C9 C8 H8 112.9 . . ?
C20 C8 H8 112.9 . . ?
C7 C8 H8 112.9 . . ?
C10 C9 C14 116.2(16) . . ?
C10 C9 C8 130.1(16) . . ?
C14 C9 C8 113.3(14) . . ?
C9 C10 C11 121.6(17) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 121.9(18) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 117.8(18) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C14 C13 C12 120.9(17) . . ?
C14 C13 P2 111.3(13) . . ?
C12 C13 P2 127.4(14) . . ?
C13 C14 C9 121.4(16) . . ?
C13 C14 C1 122.2(15) . . ?
C9 C14 C1 116.2(14) . . ?
C16 C15 C20 122.4(13) . . ?
C16 C15 C1 125.0(13) . . ?
C20 C15 C1 112.4(13) . . ?
C15 C16 O1 119.6(14) . . ?
C15 C16 C17 119.1(15) . . ?
O1 C16 C17 121.1(15) . . ?
C18 C17 C16 118.3(17) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C19 C18 C17 122.6(17) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C18 C19 C20 119.8(16) . . ?
C18 C19 O2 122.7(15) . . ?
C20 C19 O2 117.5(15) . . ?
C19 C20 C15 117.6(14) . . ?
C19 C20 C8 125.3(15) . . ?
C15 C20 C8 117.0(13) . . ?
C22 C21 C26 119.0(15) . . ?
C22 C21 P1 119.8(13) . . ?
C26 C21 P1 120.8(12) . . ?
C21 C22 C23 121.1(16) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 116.6(18) . . ?
C24 C23 H23 121.7 . . ?
C22 C23 H23 121.7 . . ?
C25 C24 C23 123.2(19) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C26 C25 C24 118(2) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
C25 C26 C21 122.4(18) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
C28 C27 C32 116.2(15) . . ?
C28 C27 P1 120.5(13) . . ?
C32 C27 P1 123.1(12) . . ?
C27 C28 C29 120.2(18) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 122(2) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 121(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 116.7(19) . . ?
C32 C31 H31 121.6 . . ?
C30 C31 H31 121.6 . . ?
C31 C32 C27 124.3(17) . . ?
C31 C32 H32 117.8 . . ?
C27 C32 H32 117.8 . . ?
C38 C33 C34 121.6(18) . . ?
C38 C33 P2 122.5(16) . . ?
C34 C33 P2 115.7(15) . . ?
C35 C34 C33 120(2) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 121(2) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 118.9(18) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 121.6(19) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C33 C38 C37 118(2) . . ?
C33 C38 H38 121.2 . . ?
C37 C38 H38 121.2 . . ?
C44 C39 C40 118.3(16) . . ?
C44 C39 P2 117.7(14) . . ?
C40 C39 P2 123.7(14) . . ?
C41 C40 C39 122.8(19) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C42 C41 C40 117(2) . . ?
C42 C41 H41 121.4 . . ?
C40 C41 H41 121.4 . . ?
C41 C42 C43 124(2) . . ?
C41 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C42 C43 C44 118(2) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 H43 121.1 . . ?
C39 C44 C43 119.9(18) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
N1 C45 C46 120(2) . . ?
N1 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 123(3) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C46 C47 C48 123(3) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 H47 118.5 . . ?
C49 C48 C47 114(2) . . ?
C49 C48 H48 122.8 . . ?
C47 C48 H48 122.8 . . ?
C48 C49 N1 121(2) . . ?
C48 C49 H49 119.4 . . ?
N1 C49 H49 119.4 . . ?
C51 C50 N2 123(3) . . ?
C51 C50 H50 118.7 . . ?
N2 C50 H50 118.7 . . ?
C52 C51 C50 122(3) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C53 122(3) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C54 119(3) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C53 C54 N2 123(4) . . ?
C53 C54 H54 118.7 . . ?
N2 C54 H54 118.7 . . ?
C56 C55 N3 123(4) . . ?
C56 C55 H55 118.5 . . ?
N3 C55 H55 118.5 . . ?
C55 C56 C57 115(5) . . ?
C55 C56 H56 122.4 . . ?
C57 C56 H56 122.4 . . ?
C58 C57 C56 122(5) . . ?
C58 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C57 C58 C59 122(4) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
N3 C59 C58 120(4) . . ?
N3 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 N4 114(3) . . ?
C61 C60 H60 123.0 . . ?
N4 C60 H60 123.0 . . ?
C62 C61 C60 123(3) . . ?
C62 C61 H61 118.4 . . ?
C60 C61 H61 118.4 . . ?
C61 C62 C63 117(3) . . ?
C61 C62 H62 121.6 . . ?
C63 C62 H62 121.6 . . ?
C64 C63 C62 121(3) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
N4 C64 C63 126(4) . . ?
N4 C64 H64 116.8 . . ?
C63 C64 H64 116.8 . . ?
C45 N1 C49 118(2) . . ?
C45 N1 Pt1 126.5(16) . . ?
C49 N1 Pt1 114.8(13) . . ?
C50 N2 C54 112(3) . . ?
C59 N3 C55 115(4) . . ?
C64 N4 C60 118(3) . . ?
C16 O1 H1 109.5 . . ?
C19 O2 H2 109.5 . . ?
C27 P1 C3 104.7(7) . . ?
C27 P1 C21 104.5(7) . . ?
C3 P1 C21 109.2(7) . . ?
C27 P1 Pt1 123.0(5) . . ?
C3 P1 Pt1 100.9(5) . . ?
C21 P1 Pt1 113.6(5) . . ?
C13 P2 C39 106.2(7) . . ?
C13 P2 C33 107.4(9) . . ?
C39 P2 C33 102.2(7) . . ?
C13 P2 Pt1 101.9(6) . . ?
C39 P2 Pt1 123.5(6) . . ?
C33 P2 Pt1 114.6(5) . . ?
C1 Pt1 N1 173.7(6) . . ?
C1 Pt1 P1 85.6(4) . . ?
N1 Pt1 P1 96.1(5) . . ?
C1 Pt1 P2 84.4(4) . . ?
N1 Pt1 P2 96.2(5) . . ?
P1 Pt1 P2 156.08(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 Cl1 0.82 2.25 3.045(12) 162.8 2_645
O1 H1 Cl1 0.82 2.21 3.022(11) 170.7 .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.837
_refine_diff_density_min         -2.436
_refine_diff_density_rms         0.178
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9_CCDC-1495177
_database_code_depnum_ccdc_archive 'CCDC 1495177'
_audit_update_record             
;
2016-08-11 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H34 N O2 P2 Pt, C H2 Cl2, B F4'
_chemical_formula_sum            'C47 H36 B Cl2 F4 N O2 P2 Pt'
_chemical_formula_weight         1061.51

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'
B B 0.0013 0.0007 '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'
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'
F F 0.0171 0.0103 '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'
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   P2(1)/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                   14.7112(12)
_cell_length_b                   15.9204(13)
_cell_length_c                   17.9871(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1470(10)
_cell_angle_gamma                90.00
_cell_volume                     4209.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(1)
_cell_measurement_reflns_used    14932
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.63

_exptl_crystal_description       shapeless
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    3.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4326
_exptl_absorpt_correction_T_max  0.6330
_exptl_absorpt_process_details   'Bruker SADABS V2.05'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(1)
_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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48103
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         28.01
_reflns_number_total             9975
_reflns_number_gt                8812
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0469P)²+14.4487P] where P=(Fo²+2Fc²)/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         9975
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_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
C1 C 0.7464(3) 0.3979(3) 0.2564(3) 0.0225(9) Uani 1 1 d . . .
C2 C 0.7524(3) 0.5540(3) 0.3067(3) 0.0264(10) Uani 1 1 d . . .
H2 H 0.7546 0.6132 0.3251 0.032 Uiso 1 1 calc R . .
C3 C 0.8332(3) 0.4211(3) 0.3024(2) 0.0228(9) Uani 1 1 d . . .
C4 C 0.9074(3) 0.3690(3) 0.3115(3) 0.0258(9) Uani 1 1 d . . .
C5 C 0.9826(3) 0.3949(4) 0.3562(3) 0.0337(11) Uani 1 1 d . . .
H5 H 1.0333 0.3586 0.3641 0.040 Uiso 1 1 calc R . .
C6 C 0.9823(4) 0.4732(4) 0.3886(3) 0.0375(12) Uani 1 1 d . . .
H6 H 1.0326 0.4903 0.4196 0.045 Uiso 1 1 calc R . .
C7 C 0.9084(4) 0.5281(3) 0.3764(3) 0.0347(11) Uani 1 1 d . . .
H7 H 0.9089 0.5823 0.3986 0.042 Uiso 1 1 calc R . .
C8 C 0.8351(3) 0.5025(3) 0.3318(3) 0.0254(9) Uani 1 1 d . . .
C9 C 0.6662(3) 0.4249(3) 0.3031(2) 0.0220(9) Uani 1 1 d . . .
C10 C 0.5906(3) 0.3749(3) 0.3144(3) 0.0246(9) Uani 1 1 d . . .
C11 C 0.5205(3) 0.4042(3) 0.3579(3) 0.0317(11) Uani 1 1 d . . .
H11 H 0.4692 0.3698 0.3664 0.038 Uiso 1 1 calc R . .
C12 C 0.5267(3) 0.4835(3) 0.3885(3) 0.0339(11) Uani 1 1 d . . .
H12 H 0.4801 0.5029 0.4194 0.041 Uiso 1 1 calc R . .
C13 C 0.6009(3) 0.5360(3) 0.3746(3) 0.0296(10) Uani 1 1 d . . .
H13 H 0.6039 0.5912 0.3948 0.036 Uiso 1 1 calc R . .
C14 C 0.6697(3) 0.5065(3) 0.3310(3) 0.0256(9) Uani 1 1 d . . .
C15 C 0.7454(3) 0.4651(3) 0.1934(3) 0.0231(9) Uani 1 1 d . . .
C16 C 0.7453(3) 0.4511(3) 0.1175(3) 0.0289(10) Uani 1 1 d . . .
C17 C 0.7464(4) 0.5207(4) 0.0700(3) 0.0370(12) Uani 1 1 d . . .
H17 H 0.7448 0.5122 0.0177 0.044 Uiso 1 1 calc R . .
C18 C 0.7498(4) 0.6009(3) 0.0975(3) 0.0370(12) Uani 1 1 d . . .
H18 H 0.7502 0.6472 0.0641 0.044 Uiso 1 1 calc R . .
C19 C 0.7527(3) 0.6154(3) 0.1735(3) 0.0308(11) Uani 1 1 d . . .
C20 C 0.7491(3) 0.5474(3) 0.2214(3) 0.0266(10) Uani 1 1 d . . .
C21 C 0.9707(4) 0.2805(3) 0.1802(3) 0.0317(11) Uani 1 1 d . . .
C22 C 0.9486(5) 0.2326(4) 0.1176(4) 0.0506(16) Uani 1 1 d . . .
H22 H 0.8961 0.1978 0.1171 0.061 Uiso 1 1 calc R . .
C23 C 1.0021(5) 0.2349(5) 0.0563(4) 0.0572(18) Uani 1 1 d . . .
H23 H 0.9877 0.2003 0.0144 0.069 Uiso 1 1 calc R . .
C24 C 1.0758(5) 0.2869(5) 0.0560(4) 0.0556(18) Uani 1 1 d . . .
H24 H 1.1123 0.2892 0.0135 0.067 Uiso 1 1 calc R . .
C25 C 1.0971(5) 0.3353(5) 0.1161(5) 0.062(2) Uani 1 1 d . . .
H25 H 1.1485 0.3714 0.1155 0.075 Uiso 1 1 calc R . .
C26 C 1.0442(4) 0.3328(5) 0.1793(4) 0.0529(16) Uani 1 1 d . . .
H26 H 1.0593 0.3672 0.2211 0.063 Uiso 1 1 calc R . .
C27 C 0.9336(3) 0.1862(3) 0.3146(3) 0.0273(10) Uani 1 1 d . . .
C28 C 0.8884(4) 0.1719(4) 0.3808(3) 0.0426(13) Uani 1 1 d . . .
H28 H 0.8425 0.2097 0.3957 0.051 Uiso 1 1 calc R . .
C29 C 0.9106(4) 0.1031(4) 0.4243(3) 0.0449(14) Uani 1 1 d . . .
H29 H 0.8812 0.0943 0.4697 0.054 Uiso 1 1 calc R . .
C30 C 0.9758(4) 0.0467(4) 0.4017(4) 0.0456(14) Uani 1 1 d . . .
H30 H 0.9903 -0.0013 0.4313 0.055 Uiso 1 1 calc R . .
C31 C 1.0195(4) 0.0599(4) 0.3368(4) 0.0499(16) Uani 1 1 d . . .
H31 H 1.0641 0.0210 0.3215 0.060 Uiso 1 1 calc R . .
C32 C 0.9991(4) 0.1298(4) 0.2934(3) 0.0396(13) Uani 1 1 d . . .
H32 H 1.0303 0.1390 0.2488 0.048 Uiso 1 1 calc R . .
C33 C 0.4964(3) 0.2888(3) 0.1928(3) 0.0301(10) Uani 1 1 d . . .
C34 C 0.5129(4) 0.3083(4) 0.1197(3) 0.0402(12) Uani 1 1 d . . .
H34 H 0.5731 0.3187 0.1047 0.048 Uiso 1 1 calc R . .
C35 C 0.4398(5) 0.3126(5) 0.0683(3) 0.0522(16) Uani 1 1 d . . .
H35 H 0.4505 0.3245 0.0177 0.063 Uiso 1 1 calc R . .
C36 C 0.3530(4) 0.2998(4) 0.0900(4) 0.0469(15) Uani 1 1 d . . .
H36 H 0.3039 0.3025 0.0542 0.056 Uiso 1 1 calc R . .
C37 C 0.3360(4) 0.2833(4) 0.1625(4) 0.0427(14) Uani 1 1 d . . .
H37 H 0.2751 0.2759 0.1772 0.051 Uiso 1 1 calc R . .
C38 C 0.4069(4) 0.2773(3) 0.2147(3) 0.0361(12) Uani 1 1 d . . .
H38 H 0.3950 0.2655 0.2652 0.043 Uiso 1 1 calc R . .
C39 C 0.5638(3) 0.1912(3) 0.3193(3) 0.0281(10) Uani 1 1 d . . .
C40 C 0.5151(4) 0.1224(3) 0.2923(3) 0.0421(14) Uani 1 1 d . . .
H40 H 0.4876 0.1240 0.2437 0.051 Uiso 1 1 calc R . .
C41 C 0.5062(5) 0.0510(4) 0.3361(4) 0.0541(17) Uani 1 1 d . . .
H41 H 0.4713 0.0047 0.3179 0.065 Uiso 1 1 calc R . .
C42 C 0.5481(5) 0.0477(4) 0.4060(4) 0.0500(16) Uani 1 1 d . . .
H42 H 0.5429 -0.0013 0.4356 0.060 Uiso 1 1 calc R . .
C43 C 0.5970(4) 0.1149(4) 0.4326(3) 0.0448(14) Uani 1 1 d . . .
H43 H 0.6257 0.1123 0.4808 0.054 Uiso 1 1 calc R . .
C44 C 0.6052(4) 0.1874(3) 0.3897(3) 0.0348(11) Uani 1 1 d . . .
H44 H 0.6391 0.2340 0.4087 0.042 Uiso 1 1 calc R . .
C45 C 0.7344(5) 0.0707(4) 0.2352(4) 0.0497(16) Uani 1 1 d . . .
C46 C 0.7276(8) -0.0189(5) 0.2501(6) 0.096(3) Uani 1 1 d . . .
H46A H 0.7087 -0.0275 0.3012 0.144 Uiso 1 1 calc R . .
H46B H 0.7870 -0.0454 0.2438 0.144 Uiso 1 1 calc R . .
H46C H 0.6826 -0.0441 0.2153 0.144 Uiso 1 1 calc R . .
C47 C 0.7074(6) 0.0925(5) 0.0168(5) 0.068(2) Uani 1 1 d . . .
H47A H 0.7314 0.0547 0.0566 0.082 Uiso 1 1 calc R . .
H47B H 0.6807 0.0571 -0.0236 0.082 Uiso 1 1 calc R . .
Cl1 Cl 0.62235(15) 0.15554(13) 0.05237(11) 0.0699(5) Uani 1 1 d . . .
Cl2 Cl 0.79440(18) 0.1487(2) -0.01668(15) 0.0998(8) Uani 1 1 d . . .
B1 B 0.7577(2) 0.8687(3) 0.0613(2) 0.061(2) Uani 1 1 d G . .
F1 F 0.7661(4) 0.8644(4) -0.0085(3) 0.134(3) Uani 1 1 d G . .
F2 F 0.8000(5) 0.9379(3) 0.0880(4) 0.165(4) Uani 1 1 d G . .
F3 F 0.6790(3) 0.8631(5) 0.0867(4) 0.266(7) Uani 1 1 d G . .
F4 F 0.8081(4) 0.8015(3) 0.0892(3) 0.122(2) Uani 1 1 d G . .
N1 N 0.7380(3) 0.1420(3) 0.2258(2) 0.0340(10) Uani 1 1 d . . .
O1 O 0.7441(3) 0.3729(2) 0.0852(2) 0.0366(8) Uani 1 1 d . . .
H1O H 0.7452 0.3775 0.0392 0.055 Uiso 1 1 d R . .
O2 O 0.7611(3) 0.6943(2) 0.2035(2) 0.0416(9) Uani 1 1 d . . .
H2O H 0.7685 0.7293 0.1693 0.062 Uiso 1 1 calc R . .
P1 P 0.89597(8) 0.27415(8) 0.25782(7) 0.0256(2) Uani 1 1 d . . .
P2 P 0.59023(8) 0.27943(7) 0.26032(7) 0.0244(2) Uani 1 1 d . . .
Pt1 Pt 0.741968(12) 0.270682(10) 0.235132(10) 0.02262(7) Uani 1 1 d . . .


_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
C1 C9 1.536(6) . ?
C1 C3 1.540(6) . ?
C1 C15 1.557(6) . ?
C1 Pt1 2.062(5) . ?
C2 C14 1.510(7) . ?
C2 C8 1.522(6) . ?
C2 C20 1.537(7) . ?
C2 H2 1.0000 . ?
C3 C4 1.376(6) . ?
C3 C8 1.399(6) . ?
C4 C5 1.405(7) . ?
C4 P1 1.798(5) . ?
C5 C6 1.376(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(7) . ?
C7 H7 0.9500 . ?
C9 C10 1.388(6) . ?
C9 C14 1.392(6) . ?
C10 C11 1.398(7) . ?
C10 P2 1.805(5) . ?
C11 C12 1.378(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(7) . ?
C13 H13 0.9500 . ?
C15 C16 1.383(7) . ?
C15 C20 1.405(7) . ?
C16 O1 1.374(6) . ?
C16 C17 1.401(7) . ?
C17 C18 1.370(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(8) . ?
C18 H18 0.9500 . ?
C19 O2 1.370(6) . ?
C19 C20 1.386(7) . ?
C21 C26 1.365(8) . ?
C21 C22 1.388(9) . ?
C21 P1 1.812(5) . ?
C22 C23 1.379(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.355(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.381(7) . ?
C27 C28 1.405(7) . ?
C27 P1 1.808(5) . ?
C28 C29 1.379(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.382(8) . ?
C33 C38 1.400(7) . ?
C33 P2 1.810(5) . ?
C34 C35 1.393(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.364(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.363(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.385(7) . ?
C39 C40 1.386(7) . ?
C39 P2 1.812(5) . ?
C40 C41 1.391(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.366(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 N1 1.149(8) . ?
C45 C46 1.455(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 Cl2 1.690(8) . ?
C47 Cl1 1.744(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
B1 F3 1.264(3) . ?
B1 F1 1.268(3) . ?
B1 F2 1.345(3) . ?
B1 F4 1.385(3) . ?
F4 H2O 1.9492 . ?
N1 Pt1 2.056(4) . ?
O1 H1O 0.8323 . ?
O2 H2O 0.8400 . ?
P1 Pt1 2.2876(12) . ?
P2 Pt1 2.2985(12) . ?

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
C9 C1 C3 106.1(4) . . ?
C9 C1 C15 102.7(3) . . ?
C3 C1 C15 102.2(3) . . ?
C9 C1 Pt1 110.9(3) . . ?
C3 C1 Pt1 110.8(3) . . ?
C15 C1 Pt1 122.7(3) . . ?
C14 C2 C8 106.8(4) . . ?
C14 C2 C20 105.0(4) . . ?
C8 C2 C20 104.8(4) . . ?
C14 C2 H2 113.2 . . ?
C8 C2 H2 113.2 . . ?
C20 C2 H2 113.2 . . ?
C4 C3 C8 120.5(4) . . ?
C4 C3 C1 123.9(4) . . ?
C8 C3 C1 115.4(4) . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 P1 112.6(3) . . ?
C5 C4 P1 127.6(4) . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.9(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 119.2(5) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C3 119.8(5) . . ?
C7 C8 C2 127.7(4) . . ?
C3 C8 C2 112.4(4) . . ?
C10 C9 C14 120.1(4) . . ?
C10 C9 C1 123.7(4) . . ?
C14 C9 C1 116.0(4) . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 P2 113.0(3) . . ?
C11 C10 P2 126.5(4) . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 119.2(5) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C9 120.1(4) . . ?
C13 C14 C2 127.4(4) . . ?
C9 C14 C2 112.5(4) . . ?
C16 C15 C20 120.2(4) . . ?
C16 C15 C1 127.4(4) . . ?
C20 C15 C1 112.4(4) . . ?
O1 C16 C15 124.2(4) . . ?
O1 C16 C17 117.3(4) . . ?
C15 C16 C17 118.4(5) . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
O2 C19 C18 122.7(4) . . ?
O2 C19 C20 118.5(5) . . ?
C18 C19 C20 118.9(5) . . ?
C19 C20 C15 120.6(5) . . ?
C19 C20 C2 124.6(4) . . ?
C15 C20 C2 114.9(4) . . ?
C26 C21 C22 119.1(6) . . ?
C26 C21 P1 123.2(5) . . ?
C22 C21 P1 117.6(4) . . ?
C23 C22 C21 120.7(7) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.8(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.5(7) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C32 C27 C28 119.1(5) . . ?
C32 C27 P1 123.4(4) . . ?
C28 C27 P1 117.3(4) . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.3(6) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.4(5) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C38 119.8(5) . . ?
C34 C33 P2 120.0(4) . . ?
C38 C33 P2 120.2(4) . . ?
C33 C34 C35 118.9(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 120.8(6) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 120.6(6) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.2(6) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 119.6(5) . . ?
C37 C38 H38 120.2 . . ?
C33 C38 H38 120.2 . . ?
C44 C39 C40 119.3(5) . . ?
C44 C39 P2 118.2(4) . . ?
C40 C39 P2 121.8(4) . . ?
C39 C40 C41 120.4(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 120.1(5) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.6(5) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 119.8(5) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
N1 C45 C46 177.5(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl2 C47 Cl1 112.9(4) . . ?
Cl2 C47 H47A 109.0 . . ?
Cl1 C47 H47A 109.0 . . ?
Cl2 C47 H47B 109.0 . . ?
Cl1 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
F3 B1 F1 118.6 . . ?
F3 B1 F2 110.3 . . ?
F1 B1 F2 109.7 . . ?
F3 B1 F4 107.4 . . ?
F1 B1 F4 104.2 . . ?
F2 B1 F4 105.5 . . ?
B1 F4 H2O 123.5 . . ?
C45 N1 Pt1 166.8(5) . . ?
C16 O1 H1O 109.9 . . ?
C19 O2 H2O 109.5 . . ?
C4 P1 C27 109.1(2) . . ?
C4 P1 C21 108.7(2) . . ?
C27 P1 C21 107.3(2) . . ?
C4 P1 Pt1 100.85(15) . . ?
C27 P1 Pt1 111.27(16) . . ?
C21 P1 Pt1 119.29(18) . . ?
C10 P2 C33 106.2(2) . . ?
C10 P2 C39 109.5(2) . . ?
C33 P2 C39 106.4(2) . . ?
C10 P2 Pt1 100.00(15) . . ?
C33 P2 Pt1 126.49(19) . . ?
C39 P2 Pt1 107.46(16) . . ?
N1 Pt1 C1 174.00(17) . . ?
N1 Pt1 P1 93.64(13) . . ?
C1 Pt1 P1 85.35(12) . . ?
N1 Pt1 P2 92.96(13) . . ?
C1 Pt1 P2 85.89(12) . . ?
P1 Pt1 P2 157.82(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2O F4 0.84 1.95 2.779(6) 169.4 .

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.01
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         2.410
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.144
