# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_5_x1844fin

_audit_creation_date             2013-08-09T18:16:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C26 H22 Cl2 N2 Pd S2'
_chemical_formula_weight         603.87

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   10.1581(3)
_cell_length_b                   8.0485(2)
_cell_length_c                   15.1612(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.362(3)
_cell_angle_gamma                90
_cell_volume                     1169.44(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3188
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      32.054

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             608
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.99342
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0674556
_diffrn_orient_matrix_ub_12      0.0324638
_diffrn_orient_matrix_ub_13      -0.0235794
_diffrn_orient_matrix_ub_21      -0.0199372
_diffrn_orient_matrix_ub_22      -0.0173067
_diffrn_orient_matrix_ub_23      0.0396753
_diffrn_orient_matrix_ub_31      0.0230371
_diffrn_orient_matrix_ub_32      0.0800778
_diffrn_orient_matrix_ub_33      0.0181413
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_number            8742
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             3575
_reflns_number_gt                2863
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+0.0830P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3575
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.11

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 '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'
S S 0.1246 0.1234 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5 0 1 0.01213(7) Uani 1 d . .
Cl1 Cl 0.58515(6) 0.23363(8) 1.08892(4) 0.01972(13) Uani 1 d . .
S1 S 0.68166(6) 0.04612(7) 0.94154(4) 0.01382(12) Uani 1 d . .
N1 N 0.7717(2) -0.3114(2) 0.97057(15) 0.0175(4) Uani 1 d . .
C1 C 0.6772(2) -0.0971(3) 0.85323(17) 0.0151(5) Uani 1 d . .
C2 C 0.7227(3) -0.2610(3) 0.87718(18) 0.0167(5) Uani 1 d . .
C3 C 0.7193(3) -0.3696(3) 0.80468(19) 0.0215(5) Uani 1 d . .
H3 H 0.75 -0.4811 0.8184 0.026 Uiso 1 calc . .
C4 C 0.6710(3) -0.3150(4) 0.7122(2) 0.0257(6) Uani 1 d . .
H4 H 0.6701 -0.3899 0.6636 0.031 Uiso 1 calc . .
C5 C 0.6242(3) -0.1543(4) 0.68982(18) 0.0240(6) Uani 1 d . .
H5 H 0.5898 -0.1196 0.6264 0.029 Uiso 1 calc . .
C6 C 0.6280(3) -0.0441(3) 0.76078(18) 0.0203(5) Uani 1 d . .
H6 H 0.5972 0.0672 0.7464 0.024 Uiso 1 calc . .
C7 C 0.8291(3) -0.0314(3) 1.03137(17) 0.0148(5) Uani 1 d . .
C8 C 0.8540(2) -0.2029(3) 1.03825(17) 0.0151(5) Uani 1 d . .
C9 C 0.9645(3) -0.2593(3) 1.11559(18) 0.0205(5) Uani 1 d . .
H9 H 0.984 -0.3749 1.1226 0.025 Uiso 1 calc . .
C10 C 1.0455(3) -0.1501(4) 1.18168(18) 0.0231(6) Uani 1 d . .
H10 H 1.119 -0.1912 1.2339 0.028 Uiso 1 calc . .
C11 C 1.0198(3) 0.0199(3) 1.17212(18) 0.0222(6) Uani 1 d . .
H11 H 1.0761 0.0952 1.2172 0.027 Uiso 1 calc . .
C12 C 0.9116(3) 0.0781(3) 1.09635(18) 0.0179(5) Uani 1 d . .
H12 H 0.8939 0.194 1.089 0.021 Uiso 1 calc . .
C13 C 0.7763(3) -0.4881(3) 0.9910(2) 0.0256(6) Uani 1 d . .
H13A H 0.8604 -0.5366 0.9834 0.038 Uiso 1 calc . .
H13B H 0.6935 -0.5423 0.9479 0.038 Uiso 1 calc . .
H13C H 0.7782 -0.5046 1.0554 0.038 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pd1 Cl1 2.3083(6) . ?
Pd1 Cl1 2.3083(6) 3_657 ?
Pd1 S1 2.3267(6) . ?
Pd1 S1 2.3267(6) 3_657 ?
S1 C1 1.756(2) . ?
S1 C7 1.770(2) . ?
N1 C8 1.395(3) . ?
N1 C2 1.396(3) . ?
N1 C13 1.452(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.405(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.394(4) . ?
C3 H3 0.95 . ?
C4 C5 1.381(4) . ?
C4 H4 0.95 . ?
C5 C6 1.385(4) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.379(3) . ?
C7 C8 1.401(3) . ?
C8 C9 1.403(3) . ?
C9 C10 1.381(4) . ?
C9 H9 0.95 . ?
C10 C11 1.391(4) . ?
C10 H10 0.95 . ?
C11 C12 1.382(4) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?

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
Cl1 Pd1 Cl1 180 . 3_657 ?
Cl1 Pd1 S1 84.35(2) . . ?
Cl1 Pd1 S1 95.65(2) 3_657 . ?
Cl1 Pd1 S1 95.65(2) . 3_657 ?
Cl1 Pd1 S1 84.35(2) 3_657 3_657 ?
S1 Pd1 S1 180.00(3) . 3_657 ?
C1 S1 C7 98.99(11) . . ?
C1 S1 Pd1 111.26(8) . . ?
C7 S1 Pd1 103.06(8) . . ?
C8 N1 C2 119.3(2) . . ?
C8 N1 C13 119.2(2) . . ?
C2 N1 C13 118.4(2) . . ?
C6 C1 C2 121.8(2) . . ?
C6 C1 S1 118.46(19) . . ?
C2 C1 S1 119.75(19) . . ?
C3 C2 N1 121.6(2) . . ?
C3 C2 C1 117.7(2) . . ?
N1 C2 C1 120.7(2) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C12 C7 C8 121.6(2) . . ?
C12 C7 S1 118.87(19) . . ?
C8 C7 S1 119.39(18) . . ?
N1 C8 C7 120.8(2) . . ?
N1 C8 C9 122.0(2) . . ?
C7 C8 C9 117.1(2) . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C7 C12 C11 120.3(2) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
_database_code_depnum_ccdc_archive 'CCDC 1019584'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_6_x1852fin

_audit_creation_date             2014-10-08T13:31:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C28 H26 Cl2 N2 Pd S2'
_chemical_formula_weight         631.93

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   9.9826(3)
_cell_length_b                   15.5847(4)
_cell_length_c                   8.2241(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.269(3)
_cell_angle_gamma                90
_cell_volume                     1234.31(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6620
_cell_measurement_theta_min      3.154
_cell_measurement_theta_max      32.341

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark purple'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.7
_exptl_crystal_F_000             640

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.16
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.97637
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.06924
_diffrn_orient_matrix_ub_12      0.0103228
_diffrn_orient_matrix_ub_13      -0.0001543
_diffrn_orient_matrix_ub_21      0.0207904
_diffrn_orient_matrix_ub_22      0.0425972
_diffrn_orient_matrix_ub_23      0.024801
_diffrn_orient_matrix_ub_31      -0.0140104
_diffrn_orient_matrix_ub_32      0.0122884
_diffrn_orient_matrix_ub_33      -0.0858801
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_number            14390
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             3759
_reflns_number_gt                3309
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+0.9098P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3759
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.064
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_restrained_S_all      1.07
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 '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'
S S 0.1246 0.1234 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5 0 0.5 0.01342(6) Uani 1 2 d S . P . .
Cl1 Cl 0.72534(5) -0.04032(4) 0.61908(6) 0.02271(11) Uani 1 1 d . . . . .
S1 S 0.55461(5) 0.13750(3) 0.42501(5) 0.01473(10) Uani 1 1 d . . . . .
N1 N 0.73684(17) 0.07499(11) 0.20522(19) 0.0167(3) Uani 1 1 d . . . . .
C1 C 0.5133(2) 0.14022(13) 0.2032(2) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.6053(2) 0.10511(13) 0.1183(2) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.5590(2) 0.10214(14) -0.0591(2) 0.0201(4) Uani 1 1 d . . . . .
H3 H 0.6174 0.0781 -0.1217 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4300(2) 0.13364(14) -0.1430(2) 0.0216(4) Uani 1 1 d . . . . .
H4 H 0.4001 0.1296 -0.2623 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3434(2) 0.17102(14) -0.0565(2) 0.0205(4) Uani 1 1 d . . . . .
H5 H 0.2563 0.1944 -0.1157 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3858(2) 0.17381(13) 0.1175(2) 0.0177(4) Uani 1 1 d . . . . .
H6 H 0.3272 0.1989 0.1786 0.021 Uiso 1 1 calc R U . . .
C7 C 0.7347(2) 0.14925(13) 0.4658(2) 0.0153(4) Uani 1 1 d . . . . .
C8 C 0.8072(2) 0.11134(13) 0.3600(2) 0.0158(4) Uani 1 1 d . . . . .
C9 C 0.9523(2) 0.11118(14) 0.4159(2) 0.0196(4) Uani 1 1 d . . . . .
H9 H 1.0049 0.0838 0.35 0.024 Uiso 1 1 calc R U . . .
C10 C 1.0201(2) 0.15032(15) 0.5658(3) 0.0222(4) Uani 1 1 d . . . . .
H10 H 1.1186 0.1489 0.6016 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9472(2) 0.19162(15) 0.6650(2) 0.0221(4) Uani 1 1 d . . . . .
H11 H 0.9948 0.2204 0.7655 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8034(2) 0.19008(14) 0.6145(2) 0.0188(4) Uani 1 1 d . . . . .
H12 H 0.7516 0.2171 0.6819 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8192(2) 0.02944(14) 0.1080(3) 0.0200(4) Uani 1 1 d . . . . .
H13A H 0.7568 -0.009 0.0259 0.024 Uiso 1 1 calc R U . . .
H13B H 0.8887 -0.007 0.186 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8947(2) 0.08839(15) 0.0127(3) 0.0225(4) Uani 1 1 d . . . . .
H14A H 0.8373 0.139 -0.0275 0.034 Uiso 1 1 calc R U . . .
H14B H 0.9117 0.0575 -0.0837 0.034 Uiso 1 1 calc R U . . .
H14C H 0.9834 0.1065 0.0882 0.034 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pd1 Cl1 2.2921(5) . ?
Pd1 Cl1 2.2921(5) 3_656 ?
Pd1 S1 2.3338(5) 3_656 ?
Pd1 S1 2.3338(5) . ?
S1 C7 1.749(2) . ?
S1 C1 1.7613(18) . ?
N1 C2 1.400(2) . ?
N1 C8 1.401(2) . ?
N1 C13 1.472(2) . ?
C1 C6 1.385(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.410(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.95 . ?
C4 C5 1.385(3) . ?
C4 H4 0.95 . ?
C5 C6 1.382(3) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.389(3) . ?
C7 C8 1.401(3) . ?
C8 C9 1.399(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.95 . ?
C10 C11 1.386(3) . ?
C10 H10 0.95 . ?
C11 C12 1.385(3) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C14 1.528(3) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?

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
Cl1 Pd1 Cl1 180 . 3_656 ?
Cl1 Pd1 S1 84.644(18) . 3_656 ?
Cl1 Pd1 S1 95.357(18) 3_656 3_656 ?
Cl1 Pd1 S1 95.356(18) . . ?
Cl1 Pd1 S1 84.643(18) 3_656 . ?
S1 Pd1 S1 180.00(2) 3_656 . ?
C7 S1 C1 98.32(9) . . ?
C7 S1 Pd1 110.19(7) . . ?
C1 S1 Pd1 106.76(7) . . ?
C2 N1 C8 120.44(16) . . ?
C2 N1 C13 117.85(16) . . ?
C8 N1 C13 118.06(16) . . ?
C6 C1 C2 121.89(17) . . ?
C6 C1 S1 117.98(15) . . ?
C2 C1 S1 120.05(15) . . ?
N1 C2 C1 121.69(16) . . ?
N1 C2 C3 121.66(18) . . ?
C1 C2 C3 116.66(18) . . ?
C4 C3 C2 120.89(19) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.28(18) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.88(19) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 120.31(19) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C7 C8 121.57(18) . . ?
C12 C7 S1 117.49(15) . . ?
C8 C7 S1 120.65(15) . . ?
C9 C8 N1 121.74(17) . . ?
C9 C8 C7 117.12(17) . . ?
N1 C8 C7 121.14(17) . . ?
C10 C9 C8 120.92(19) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 121.34(19) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 118.60(19) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C7 120.30(19) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
N1 C13 C14 114.21(18) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 S1 C1 C6 -149.18(17) . . . . ?
Pd1 S1 C1 C6 96.71(16) . . . . ?
C7 S1 C1 C2 33.95(18) . . . . ?
Pd1 S1 C1 C2 -80.15(17) . . . . ?
C8 N1 C2 C1 -29.5(3) . . . . ?
C13 N1 C2 C1 172.45(19) . . . . ?
C8 N1 C2 C3 150.11(19) . . . . ?
C13 N1 C2 C3 -7.9(3) . . . . ?
C6 C1 C2 N1 176.87(18) . . . . ?
S1 C1 C2 N1 -6.4(3) . . . . ?
C6 C1 C2 C3 -2.8(3) . . . . ?
S1 C1 C2 C3 173.98(15) . . . . ?
N1 C2 C3 C4 -178.74(19) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C2 C1 C6 C5 2.1(3) . . . . ?
S1 C1 C6 C5 -174.67(16) . . . . ?
C1 S1 C7 C12 150.05(16) . . . . ?
Pd1 S1 C7 C12 -98.58(16) . . . . ?
C1 S1 C7 C8 -36.00(18) . . . . ?
Pd1 S1 C7 C8 75.37(16) . . . . ?
C2 N1 C8 C9 -152.78(19) . . . . ?
C13 N1 C8 C9 5.2(3) . . . . ?
C2 N1 C8 C7 27.5(3) . . . . ?
C13 N1 C8 C7 -174.53(18) . . . . ?
C12 C7 C8 C9 4.2(3) . . . . ?
S1 C7 C8 C9 -169.46(15) . . . . ?
C12 C7 C8 N1 -176.00(18) . . . . ?
S1 C7 C8 N1 10.3(3) . . . . ?
N1 C8 C9 C10 177.43(19) . . . . ?
C7 C8 C9 C10 -2.8(3) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 2.6(3) . . . . ?
C10 C11 C12 C7 -1.2(3) . . . . ?
C8 C7 C12 C11 -2.3(3) . . . . ?
S1 C7 C12 C11 171.61(16) . . . . ?
C2 N1 C13 C14 80.6(2) . . . . ?
C8 N1 C13 C14 -78.0(2) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1019585'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_7_x1841fin

_audit_creation_date             2014-10-06T19:00:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C26 H22 Cl4 N P Pd S'
_chemical_formula_weight         659.67

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4334(2)
_cell_length_b                   11.1888(3)
_cell_length_c                   13.1883(3)
_cell_angle_alpha                78.881(2)
_cell_angle_beta                 87.795(2)
_cell_angle_gamma                62.256(2)
_cell_volume                     1334.66(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    18094
_cell_measurement_theta_min      3.416
_cell_measurement_theta_max      35.123

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             660
_exptl_special_details           
;
 The crystal cracks and collapsed totally at a temperature of 130 K.
 Therefore a higher temperature was chosen for this structure determination.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.98005
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.019253
_diffrn_orient_matrix_ub_12      0.0162975
_diffrn_orient_matrix_ub_13      0.0495898
_diffrn_orient_matrix_ub_21      0.0045534
_diffrn_orient_matrix_ub_22      -0.0658858
_diffrn_orient_matrix_ub_23      0.0181125
_diffrn_orient_matrix_ub_31      0.0743626
_diffrn_orient_matrix_ub_32      -0.0270743
_diffrn_orient_matrix_ub_33      0.0150861
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.041
_diffrn_reflns_number            36807
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.863
_diffrn_reflns_theta_max         33.728
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             10662
_reflns_number_gt                9295
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Atoms of the solvent CH2Cl2 molecule are refined isotrop. The molecule is
 disordered over two positions with a ratio of 0.516(3) : 0.484(3)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+1.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10662
_refine_ls_number_parameters     313
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.083
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 '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'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.93372(2) -0.00181(2) 0.32374(2) 0.01871(4) Uani 1 d . .
Cl1 Cl 1.16169(5) -0.15239(5) 0.41778(4) 0.02696(9) Uani 1 d . .
Cl2 Cl 1.00097(5) 0.16696(5) 0.26754(4) 0.02624(9) Uani 1 d . .
S1 S 0.68438(7) -0.31147(7) 0.44523(5) 0.04226(14) Uani 1 d . .
P1 P 0.73163(5) 0.13201(5) 0.22994(4) 0.02055(8) Uani 1 d . .
N1 N 0.83772(16) -0.13536(16) 0.37772(11) 0.0206(3) Uani 1 d . .
C1 C 0.9116(2) -0.27614(19) 0.35706(14) 0.0236(3) Uani 1 d . .
C2 C 0.8528(3) -0.3660(2) 0.38855(17) 0.0316(4) Uani 1 d . .
C3 C 0.9240(3) -0.4998(2) 0.37078(19) 0.0388(5) Uani 1 d . .
H3 H 0.884 -0.5608 0.3922 0.047 Uiso 1 calc . .
C4 C 1.0523(3) -0.5435(2) 0.32218(19) 0.0394(5) Uani 1 d . .
H4 H 1.1015 -0.6352 0.3109 0.047 Uiso 1 calc . .
C5 C 1.1106(3) -0.4544(2) 0.28952(18) 0.0344(4) Uani 1 d . .
H5 H 1.1991 -0.4851 0.2557 0.041 Uiso 1 calc . .
C6 C 1.0393(2) -0.3204(2) 0.30632(15) 0.0262(3) Uani 1 d . .
H6 H 1.0783 -0.259 0.2829 0.031 Uiso 1 calc . .
C7 C 0.6829(2) -0.0717(2) 0.34295(15) 0.0246(3) Uani 1 d . .
C8 C 0.6020(2) -0.1412(2) 0.37603(18) 0.0327(4) Uani 1 d . .
C9 C 0.4535(3) -0.0745(3) 0.3512(2) 0.0426(6) Uani 1 d . .
H9 H 0.3977 -0.1205 0.3747 0.051 Uiso 1 calc . .
C10 C 0.3862(2) 0.0572(3) 0.2930(2) 0.0441(6) Uani 1 d . .
H10 H 0.2841 0.1025 0.2786 0.053 Uiso 1 calc . .
C11 C 0.4668(2) 0.1239(3) 0.2554(2) 0.0364(5) Uani 1 d . .
H11 H 0.4209 0.2136 0.2134 0.044 Uiso 1 calc . .
C12 C 0.61633(19) 0.0578(2) 0.27971(15) 0.0258(3) Uani 1 d . .
C13 C 0.8465(2) -0.1391(2) 0.49310(14) 0.0280(4) Uani 1 d . .
H13A H 0.7959 -0.045 0.5059 0.042 Uiso 1 calc . .
H13B H 0.9485 -0.1819 0.518 0.042 Uiso 1 calc . .
H13C H 0.8008 -0.1928 0.5299 0.042 Uiso 1 calc . .
C14 C 0.63299(19) 0.31061(19) 0.23862(14) 0.0236(3) Uani 1 d . .
C15 C 0.6292(3) 0.3442(2) 0.33528(16) 0.0342(4) Uani 1 d . .
H15 H 0.6845 0.275 0.393 0.041 Uiso 1 calc . .
C16 C 0.5446(3) 0.4789(3) 0.34692(19) 0.0402(5) Uani 1 d . .
H16 H 0.5414 0.5019 0.413 0.048 Uiso 1 calc . .
C17 C 0.4649(3) 0.5800(2) 0.2632(2) 0.0414(5) Uani 1 d . .
H17 H 0.4064 0.6722 0.2717 0.05 Uiso 1 calc . .
C18 C 0.4702(3) 0.5472(2) 0.1675(2) 0.0468(6) Uani 1 d . .
H18 H 0.4167 0.6172 0.1097 0.056 Uiso 1 calc . .
C19 C 0.5536(3) 0.4121(2) 0.15480(17) 0.0373(5) Uani 1 d . .
H19 H 0.556 0.3896 0.0886 0.045 Uiso 1 calc . .
C20 C 0.7491(2) 0.1225(2) 0.09471(15) 0.0277(4) Uani 1 d . .
C21 C 0.6814(4) 0.0658(3) 0.0470(2) 0.0518(7) Uani 1 d . .
H21 H 0.6188 0.0352 0.0842 0.062 Uiso 1 calc . .
C22 C 0.7056(5) 0.0538(4) -0.0568(2) 0.0652(9) Uani 1 d . .
H22 H 0.6594 0.0143 -0.0895 0.078 Uiso 1 calc . .
C23 C 0.7933(3) 0.0975(3) -0.11067(19) 0.0535(8) Uani 1 d . .
H23 H 0.808 0.0892 -0.181 0.064 Uiso 1 calc . .
C24 C 0.8614(3) 0.1539(3) -0.06419(18) 0.0479(7) Uani 1 d . .
H24 H 0.9233 0.1844 -0.1025 0.057 Uiso 1 calc . .
C25 C 0.8403(2) 0.1666(3) 0.03904(17) 0.0378(5) Uani 1 d . .
H25 H 0.888 0.2053 0.0712 0.045 Uiso 1 calc . .
Cl3 Cl 0.789(6) -0.467(3) -0.020(3) 0.0882(7) Uani 0.484(3) d A 1
Cl4 Cl 0.7082(4) -0.2772(3) 0.1206(2) 0.0946(5) Uiso 0.484(3) d A 1
C26 C 0.822(4) -0.4452(14) 0.102(2) 0.0710(18) Uani 0.484(3) d A 1
H26A H 0.9241 -0.4657 0.1107 0.085 Uiso 0.484(3) calc A 1
H26B H 0.8054 -0.5113 0.1561 0.085 Uiso 0.484(3) calc A 1
Cl3F Cl 0.794(6) -0.476(3) -0.025(3) 0.0882(7) Uani 0.516(3) d A 2
Cl4F Cl 0.7804(3) -0.2781(3) 0.0932(2) 0.0946(5) Uiso 0.516(3) d A 2
C26F C 0.812(4) -0.4478(14) 0.099(2) 0.0710(18) Uani 0.516(3) d A 2
H26C H 0.9112 -0.5128 0.1293 0.085 Uiso 0.516(3) calc A 2
H26D H 0.7423 -0.4655 0.1439 0.085 Uiso 0.516(3) calc A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Pd1 N1 2.1613(14) . ?
Pd1 P1 2.1829(5) . ?
Pd1 Cl2 2.2936(4) . ?
Pd1 Cl1 2.3925(5) . ?
S1 C8 1.751(3) . ?
S1 C2 1.759(2) . ?
P1 C12 1.7961(19) . ?
P1 C14 1.7972(19) . ?
P1 C20 1.8043(19) . ?
N1 C1 1.473(2) . ?
N1 C7 1.479(2) . ?
N1 C13 1.519(2) . ?
C1 C6 1.383(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.374(4) . ?
C3 H3 0.95 . ?
C4 C5 1.388(3) . ?
C4 H4 0.95 . ?
C5 C6 1.388(3) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C12 1.386(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.377(4) . ?
C9 H9 0.95 . ?
C10 C11 1.385(3) . ?
C10 H10 0.95 . ?
C11 C12 1.399(3) . ?
C11 H11 0.95 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C19 1.381(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.95 . ?
C16 C17 1.380(4) . ?
C16 H16 0.95 . ?
C17 C18 1.372(4) . ?
C17 H17 0.95 . ?
C18 C19 1.390(3) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C21 1.379(3) . ?
C20 C25 1.390(3) . ?
C21 C22 1.403(4) . ?
C21 H21 0.95 . ?
C22 C23 1.347(5) . ?
C22 H22 0.95 . ?
C23 C24 1.370(5) . ?
C23 H23 0.95 . ?
C24 C25 1.395(3) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
Cl3 C26 1.751(11) . ?
Cl4 C26 1.753(14) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
Cl3F C26F 1.752(11) . ?
Cl4F C26F 1.756(14) . ?
C26F H26C 0.99 . ?
C26F H26D 0.99 . ?

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
N1 Pd1 P1 86.18(4) . . ?
N1 Pd1 Cl2 171.27(4) . . ?
P1 Pd1 Cl2 86.992(17) . . ?
N1 Pd1 Cl1 94.68(4) . . ?
P1 Pd1 Cl1 176.743(18) . . ?
Cl2 Pd1 Cl1 92.436(16) . . ?
C8 S1 C2 97.31(10) . . ?
C12 P1 C14 105.52(9) . . ?
C12 P1 C20 107.11(9) . . ?
C14 P1 C20 108.01(9) . . ?
C12 P1 Pd1 102.51(7) . . ?
C14 P1 Pd1 119.60(6) . . ?
C20 P1 Pd1 113.02(7) . . ?
C1 N1 C7 108.64(13) . . ?
C1 N1 C13 110.30(14) . . ?
C7 N1 C13 108.08(14) . . ?
C1 N1 Pd1 117.71(11) . . ?
C7 N1 Pd1 112.49(11) . . ?
C13 N1 Pd1 98.92(10) . . ?
C6 C1 C2 119.50(18) . . ?
C6 C1 N1 120.40(15) . . ?
C2 C1 N1 120.10(17) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 S1 118.40(16) . . ?
C1 C2 S1 121.43(16) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
C1 C6 C5 120.19(18) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C12 C7 C8 119.70(18) . . ?
C12 C7 N1 120.41(15) . . ?
C8 C7 N1 119.88(18) . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 S1 119.37(17) . . ?
C7 C8 S1 121.45(17) . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 120.38(19) . . ?
C7 C12 P1 116.77(13) . . ?
C11 C12 P1 122.84(17) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 119.83(18) . . ?
C19 C14 P1 122.10(15) . . ?
C15 C14 P1 117.90(15) . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.8(2) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C25 119.4(2) . . ?
C21 C20 P1 121.95(18) . . ?
C25 C20 P1 118.59(16) . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 119.7(3) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
Cl3 C26 Cl4 111.7(12) . . ?
Cl3 C26 H26A 109.3 . . ?
Cl4 C26 H26A 109.3 . . ?
Cl3 C26 H26B 109.3 . . ?
Cl4 C26 H26B 109.3 . . ?
H26A C26 H26B 108 . . ?
Cl3F C26F Cl4F 111.3(12) . . ?
Cl3F C26F H26C 109.4 . . ?
Cl4F C26F H26C 109.4 . . ?
Cl3F C26F H26D 109.4 . . ?
Cl4F C26F H26D 109.4 . . ?
H26C C26F H26D 108 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C6 130.38(18) . . . . ?
C13 N1 C1 C6 -111.32(19) . . . . ?
Pd1 N1 C1 C6 1.1(2) . . . . ?
C7 N1 C1 C2 -49.5(2) . . . . ?
C13 N1 C1 C2 68.8(2) . . . . ?
Pd1 N1 C1 C2 -178.82(14) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
N1 C1 C2 C3 -178.78(19) . . . . ?
C6 C1 C2 S1 -175.51(16) . . . . ?
N1 C1 C2 S1 4.4(3) . . . . ?
C8 S1 C2 C3 -143.68(19) . . . . ?
C8 S1 C2 C1 33.2(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
S1 C2 C3 C4 176.92(19) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
N1 C1 C6 C5 178.24(18) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C1 N1 C7 C12 -130.00(17) . . . . ?
C13 N1 C7 C12 110.31(18) . . . . ?
Pd1 N1 C7 C12 2.1(2) . . . . ?
C1 N1 C7 C8 51.5(2) . . . . ?
C13 N1 C7 C8 -68.2(2) . . . . ?
Pd1 N1 C7 C8 -176.36(14) . . . . ?
C12 C7 C8 C9 -4.8(3) . . . . ?
N1 C7 C8 C9 173.66(18) . . . . ?
C12 C7 C8 S1 173.62(15) . . . . ?
N1 C7 C8 S1 -7.9(3) . . . . ?
C2 S1 C8 C9 147.15(19) . . . . ?
C2 S1 C8 C7 -31.31(19) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
S1 C8 C9 C10 -177.16(19) . . . . ?
C8 C9 C10 C11 2.1(4) . . . . ?
C9 C10 C11 C12 -2.0(4) . . . . ?
C8 C7 C12 C11 5.0(3) . . . . ?
N1 C7 C12 C11 -173.53(17) . . . . ?
C8 C7 C12 P1 -173.71(15) . . . . ?
N1 C7 C12 P1 7.8(2) . . . . ?
C10 C11 C12 C7 -1.5(3) . . . . ?
C10 C11 C12 P1 177.05(17) . . . . ?
C14 P1 C12 C7 -138.95(15) . . . . ?
C20 P1 C12 C7 106.14(15) . . . . ?
Pd1 P1 C12 C7 -13.03(16) . . . . ?
C14 P1 C12 C11 42.40(19) . . . . ?
C20 P1 C12 C11 -72.51(19) . . . . ?
Pd1 P1 C12 C11 168.33(16) . . . . ?
C12 P1 C14 C19 -98.1(2) . . . . ?
C20 P1 C14 C19 16.2(2) . . . . ?
Pd1 P1 C14 C19 147.35(17) . . . . ?
C12 P1 C14 C15 77.17(18) . . . . ?
C20 P1 C14 C15 -168.55(17) . . . . ?
Pd1 P1 C14 C15 -37.43(19) . . . . ?
C19 C14 C15 C16 0.7(3) . . . . ?
P1 C14 C15 C16 -174.60(19) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C15 C14 C19 C18 -0.1(4) . . . . ?
P1 C14 C19 C18 175.1(2) . . . . ?
C17 C18 C19 C14 -0.9(4) . . . . ?
C12 P1 C20 C21 -0.2(2) . . . . ?
C14 P1 C20 C21 -113.4(2) . . . . ?
Pd1 P1 C20 C21 112.0(2) . . . . ?
C12 P1 C20 C25 -176.47(17) . . . . ?
C14 P1 C20 C25 70.30(18) . . . . ?
Pd1 P1 C20 C25 -64.32(18) . . . . ?
C25 C20 C21 C22 0.0(4) . . . . ?
P1 C20 C21 C22 -176.3(2) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C21 C20 C25 C24 0.4(4) . . . . ?
P1 C20 C25 C24 176.76(18) . . . . ?
C23 C24 C25 C20 -0.3(4) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1019586'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_10_40ale

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H40 Cl2 N2 P2 Pd S2'
_chemical_formula_sum            'C50 H40 Cl2 N2 P2 Pd S2'
_chemical_formula_weight         972.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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  -P1

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

_cell_length_a                   8.4526(11)
_cell_length_b                   10.4377(14)
_cell_length_c                   12.9600(17)
_cell_angle_alpha                97.823(2)
_cell_angle_beta                 97.519(2)
_cell_angle_gamma                97.248(2)
_cell_volume                     1110.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5874
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.8658
_exptl_absorpt_process_details   'Bruker, 2000.'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            10581
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3890
_reflns_number_gt                3444
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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 > 2σ(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)+(0.0333P)²+0.7152P] 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         3890
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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 0.8217(4) 0.0629(3) 0.7054(2) 0.0366(7) Uani 1 1 d . . .
C2 C 0.8699(4) 0.0852(3) 0.8134(2) 0.0362(7) Uani 1 1 d . . .
H2 H 0.8120 0.0383 0.8558 0.043 Uiso 1 1 calc R . .
C3 C 1.0024(4) 0.1757(3) 0.8592(2) 0.0356(7) Uani 1 1 d . . .
C4 C 1.0891(4) 0.2510(3) 0.7983(3) 0.0393(7) Uani 1 1 d . . .
C5 C 1.0408(4) 0.2279(3) 0.6901(3) 0.0472(8) Uani 1 1 d . . .
H5 H 1.0975 0.2753 0.6473 0.057 Uiso 1 1 calc R . .
C6 C 0.9093(4) 0.1352(3) 0.6448(3) 0.0473(8) Uani 1 1 d . . .
H6 H 0.8793 0.1214 0.5720 0.057 Uiso 1 1 calc R . .
C7 C 1.1468(4) 0.3530(3) 1.0240(3) 0.0442(8) Uani 1 1 d . . .
C8 C 1.1444(4) 0.4206(4) 1.1224(3) 0.0526(9) Uani 1 1 d . . .
H8 H 1.0946 0.3792 1.1713 0.063 Uiso 1 1 calc R . .
C9 C 1.2157(5) 0.5499(4) 1.1492(3) 0.0606(11) Uani 1 1 d . . .
H9 H 1.2180 0.5948 1.2166 0.073 Uiso 1 1 calc R . .
C10 C 1.2819(5) 0.6099(4) 1.0753(3) 0.0634(11) Uani 1 1 d . . .
H10 H 1.3287 0.6971 1.0924 0.076 Uiso 1 1 calc R . .
C11 C 1.2815(5) 0.5452(4) 0.9763(3) 0.0596(10) Uani 1 1 d . . .
H11 H 1.3260 0.5896 0.9269 0.072 Uiso 1 1 calc R . .
C12 C 1.2161(4) 0.4147(3) 0.9481(3) 0.0445(8) Uani 1 1 d . . .
C13 C 1.3196(5) 0.4079(4) 0.7787(3) 0.0709(12) Uani 1 1 d . . .
H13A H 1.4057 0.4692 0.8209 0.106 Uiso 1 1 calc R . .
H13B H 1.2540 0.4530 0.7339 0.106 Uiso 1 1 calc R . .
H13C H 1.3639 0.3429 0.7361 0.106 Uiso 1 1 calc R . .
C14 C 0.5313(4) -0.0879(3) 0.7447(2) 0.0392(7) Uani 1 1 d . . .
C15 C 0.3889(5) -0.0356(4) 0.7473(3) 0.0589(10) Uani 1 1 d . . .
H15 H 0.3538 0.0119 0.6953 0.071 Uiso 1 1 calc R . .
C16 C 0.2993(5) -0.0542(4) 0.8273(4) 0.0752(13) Uani 1 1 d . . .
H16 H 0.2029 -0.0200 0.8280 0.090 Uiso 1 1 calc R . .
C17 C 0.3501(5) -0.1220(4) 0.9052(3) 0.0687(11) Uani 1 1 d . . .
H17 H 0.2892 -0.1330 0.9590 0.082 Uiso 1 1 calc R . .
C18 C 0.4904(5) -0.1733(4) 0.9040(3) 0.0564(10) Uani 1 1 d . . .
H18 H 0.5266 -0.2178 0.9579 0.068 Uiso 1 1 calc R . .
C19 C 0.5783(4) -0.1593(3) 0.8232(3) 0.0459(8) Uani 1 1 d . . .
H19 H 0.6710 -0.1984 0.8211 0.055 Uiso 1 1 calc R . .
C20 C 0.7445(4) -0.2093(3) 0.6218(2) 0.0442(8) Uani 1 1 d . . .
C21 C 0.6464(5) -0.3299(3) 0.6047(3) 0.0582(10) Uani 1 1 d . . .
H21 H 0.5356 -0.3336 0.6033 0.070 Uiso 1 1 calc R . .
C22 C 0.7124(7) -0.4440(4) 0.5900(3) 0.0747(14) Uani 1 1 d . . .
H22 H 0.6466 -0.5245 0.5793 0.090 Uiso 1 1 calc R . .
C23 C 0.8758(8) -0.4381(5) 0.5913(4) 0.0861(16) Uani 1 1 d . . .
H23 H 0.9202 -0.5151 0.5812 0.103 Uiso 1 1 calc R . .
C24 C 0.9734(6) -0.3213(5) 0.6073(4) 0.0822(14) Uani 1 1 d . . .
H24 H 1.0840 -0.3185 0.6080 0.099 Uiso 1 1 calc R . .
C25 C 0.9078(5) -0.2061(4) 0.6226(3) 0.0593(10) Uani 1 1 d . . .
H25 H 0.9748 -0.1261 0.6334 0.071 Uiso 1 1 calc R . .
N1 N 1.2208(3) 0.3447(3) 0.8475(2) 0.0476(7) Uani 1 1 d . . .
P1 P 0.65373(10) -0.06009(8) 0.64277(6) 0.0372(2) Uani 1 1 d . . .
S1 S 1.06874(11) 0.18563(9) 0.99489(7) 0.0486(2) Uani 1 1 d . . .
Cl1 Cl 0.47333(13) -0.20608(8) 0.40687(7) 0.0652(3) Uani 1 1 d . . .
Pd1 Pd 0.5000 0.0000 0.5000 0.03696(13) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.381(4) . ?
C1 C2 1.384(4) . ?
C1 P1 1.811(3) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(4) . ?
C3 S1 1.759(3) . ?
C4 C5 1.388(4) . ?
C4 N1 1.404(4) . ?
C5 C6 1.386(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.375(5) . ?
C7 C12 1.397(5) . ?
C7 S1 1.759(3) . ?
C8 C9 1.385(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.356(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9300 . ?
C12 N1 1.414(4) . ?
C13 N1 1.464(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.385(5) . ?
C14 C19 1.386(4) . ?
C14 P1 1.813(3) . ?
C15 C16 1.382(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.375(5) . ?
C20 C21 1.391(5) . ?
C20 P1 1.825(3) . ?
C21 C22 1.378(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.357(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
P1 Pd1 2.3233(8) . ?
Cl1 Pd1 2.2878(9) . ?
Pd1 Cl1 2.2878(9) 2_656 ?
Pd1 P1 2.3233(8) 2_656 ?

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
C6 C1 C2 118.0(3) . . ?
C6 C1 P1 119.9(2) . . ?
C2 C1 P1 122.1(2) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 S1 118.4(2) . . ?
C4 C3 S1 120.5(2) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 N1 122.7(3) . . ?
C3 C4 N1 119.7(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C1 C6 C5 121.3(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C12 120.7(3) . . ?
C8 C7 S1 119.7(3) . . ?
C12 C7 S1 119.6(3) . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 117.4(3) . . ?
C11 C12 N1 121.9(3) . . ?
C7 C12 N1 120.7(3) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 118.1(3) . . ?
C15 C14 P1 120.5(3) . . ?
C19 C14 P1 121.4(3) . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C25 C20 C21 118.8(3) . . ?
C25 C20 P1 121.9(3) . . ?
C21 C20 P1 119.3(3) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.8(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 120.5(4) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C4 N1 C12 119.6(3) . . ?
C4 N1 C13 117.0(3) . . ?
C12 N1 C13 117.8(3) . . ?
C1 P1 C14 105.64(14) . . ?
C1 P1 C20 103.79(15) . . ?
C14 P1 C20 103.59(15) . . ?
C1 P1 Pd1 113.95(10) . . ?
C14 P1 Pd1 110.26(10) . . ?
C20 P1 Pd1 118.39(10) . . ?
C7 S1 C3 98.89(15) . . ?
Cl1 Pd1 Cl1 180.0 2_656 . ?
Cl1 Pd1 P1 91.55(3) 2_656 2_656 ?
Cl1 Pd1 P1 88.45(3) . 2_656 ?
Cl1 Pd1 P1 88.45(3) 2_656 . ?
Cl1 Pd1 P1 91.55(3) . . ?
P1 Pd1 P1 180.00(3) 2_656 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.7(5) . . . . ?
P1 C1 C2 C3 177.3(2) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C1 C2 C3 S1 -173.2(2) . . . . ?
C2 C3 C4 C5 -2.3(5) . . . . ?
S1 C3 C4 C5 172.9(3) . . . . ?
C2 C3 C4 N1 178.4(3) . . . . ?
S1 C3 C4 N1 -6.4(4) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
N1 C4 C5 C6 -179.5(3) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
P1 C1 C6 C5 -178.5(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C12 C7 C8 C9 -2.2(5) . . . . ?
S1 C7 C8 C9 175.4(3) . . . . ?
C7 C8 C9 C10 2.6(6) . . . . ?
C8 C9 C10 C11 -0.9(6) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C11 C12 C7 1.7(6) . . . . ?
C10 C11 C12 N1 -177.3(3) . . . . ?
C8 C7 C12 C11 0.1(5) . . . . ?
S1 C7 C12 C11 -177.5(3) . . . . ?
C8 C7 C12 N1 179.0(3) . . . . ?
S1 C7 C12 N1 1.4(4) . . . . ?
C19 C14 C15 C16 0.7(5) . . . . ?
P1 C14 C15 C16 -178.0(3) . . . . ?
C14 C15 C16 C17 1.0(7) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C17 C18 C19 C14 3.2(5) . . . . ?
C15 C14 C19 C18 -2.8(5) . . . . ?
P1 C14 C19 C18 175.9(3) . . . . ?
C25 C20 C21 C22 0.7(5) . . . . ?
P1 C20 C21 C22 -179.2(3) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C22 C23 C24 C25 0.0(7) . . . . ?
C21 C20 C25 C24 -0.4(6) . . . . ?
P1 C20 C25 C24 179.4(3) . . . . ?
C23 C24 C25 C20 0.1(7) . . . . ?
C5 C4 N1 C12 145.7(3) . . . . ?
C3 C4 N1 C12 -35.1(4) . . . . ?
C5 C4 N1 C13 -7.2(5) . . . . ?
C3 C4 N1 C13 172.1(3) . . . . ?
C11 C12 N1 C4 -143.1(3) . . . . ?
C7 C12 N1 C4 38.0(5) . . . . ?
C11 C12 N1 C13 9.6(5) . . . . ?
C7 C12 N1 C13 -169.3(3) . . . . ?
C6 C1 P1 C14 -159.9(3) . . . . ?
C2 C1 P1 C14 22.1(3) . . . . ?
C6 C1 P1 C20 91.5(3) . . . . ?
C2 C1 P1 C20 -86.5(3) . . . . ?
C6 C1 P1 Pd1 -38.7(3) . . . . ?
C2 C1 P1 Pd1 143.3(2) . . . . ?
C15 C14 P1 C1 103.5(3) . . . . ?
C19 C14 P1 C1 -75.1(3) . . . . ?
C15 C14 P1 C20 -147.7(3) . . . . ?
C19 C14 P1 C20 33.7(3) . . . . ?
C15 C14 P1 Pd1 -20.1(3) . . . . ?
C19 C14 P1 Pd1 161.3(2) . . . . ?
C25 C20 P1 C1 -19.1(3) . . . . ?
C21 C20 P1 C1 160.7(3) . . . . ?
C25 C20 P1 C14 -129.3(3) . . . . ?
C21 C20 P1 C14 50.5(3) . . . . ?
C25 C20 P1 Pd1 108.3(3) . . . . ?
C21 C20 P1 Pd1 -71.9(3) . . . . ?
C8 C7 S1 C3 149.7(3) . . . . ?
C12 C7 S1 C3 -32.6(3) . . . . ?
C2 C3 S1 C7 -149.2(3) . . . . ?
C4 C3 S1 C7 35.4(3) . . . . ?
C1 P1 Pd1 Cl1 -40.03(12) . . . 2_656 ?
C14 P1 Pd1 Cl1 78.56(11) . . . 2_656 ?
C20 P1 Pd1 Cl1 -162.48(14) . . . 2_656 ?
C1 P1 Pd1 Cl1 139.97(12) . . . . ?
C14 P1 Pd1 Cl1 -101.44(11) . . . . ?
C20 P1 Pd1 Cl1 17.52(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 1019587'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_14_659r

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Cl2 N P Pd S'
_chemical_formula_sum            'C26 H22 Cl2 N P Pd S'
_chemical_formula_weight         588.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   10.8921(7)
_cell_length_b                   19.5111(12)
_cell_length_c                   11.2482(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9100(10)
_cell_angle_gamma                90.00
_cell_volume                     2367.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    5740
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.10
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_T_max  0.8155
_exptl_absorpt_process_details   'Bruker, 2001.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(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            22472
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4176
_reflns_number_gt                3844
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0295P)²+2.2702P] 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         4176
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_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 0.8734(3) 0.00173(16) 0.2187(3) 0.0325(7) Uani 1 1 d . . .
C2 C 0.8712(3) -0.04589(18) 0.3104(3) 0.0416(8) Uani 1 1 d . . .
H2 H 0.8975 -0.0339 0.3899 0.050 Uiso 1 1 calc R . .
C3 C 0.8295(3) -0.11096(19) 0.2812(3) 0.0446(9) Uani 1 1 d . . .
H3 H 0.8352 -0.1442 0.3410 0.054 Uiso 1 1 calc R . .
C4 C 0.7796(3) -0.12846(18) 0.1668(3) 0.0431(8) Uani 1 1 d . . .
H4 H 0.7494 -0.1726 0.1508 0.052 Uiso 1 1 calc R . .
C5 C 0.7737(3) -0.08063(16) 0.0740(3) 0.0347(7) Uani 1 1 d . . .
C6 C 0.8296(3) -0.01734(16) 0.1020(3) 0.0298(7) Uani 1 1 d . . .
C7 C 0.6965(3) 0.02970(17) -0.0949(3) 0.0332(7) Uani 1 1 d . . .
C8 C 0.6331(3) 0.08483(18) -0.1508(3) 0.0409(8) Uani 1 1 d . . .
H8 H 0.6662 0.1288 -0.1413 0.049 Uiso 1 1 calc R . .
C9 C 0.5203(3) 0.0742(2) -0.2210(4) 0.0505(10) Uani 1 1 d . . .
H9 H 0.4769 0.1110 -0.2590 0.061 Uiso 1 1 calc R . .
C10 C 0.4730(3) 0.0092(2) -0.2342(4) 0.0519(10) Uani 1 1 d . . .
H10 H 0.3980 0.0018 -0.2830 0.062 Uiso 1 1 calc R . .
C11 C 0.5347(3) -0.0452(2) -0.1763(3) 0.0484(9) Uani 1 1 d . . .
H11 H 0.5001 -0.0888 -0.1857 0.058 Uiso 1 1 calc R . .
C12 C 0.6481(3) -0.03679(17) -0.1036(3) 0.0379(8) Uani 1 1 d . . .
C13 C 0.6811(4) -0.16235(18) -0.0813(4) 0.0513(10) Uani 1 1 d . . .
H13A H 0.7520 -0.1914 -0.0553 0.062 Uiso 1 1 calc R . .
H13B H 0.6677 -0.1632 -0.1684 0.062 Uiso 1 1 calc R . .
C14 C 0.5674(4) -0.1938(2) -0.0361(4) 0.0690(13) Uani 1 1 d . . .
H14A H 0.5883 -0.2070 0.0464 0.104 Uiso 1 1 calc R . .
H14B H 0.5408 -0.2333 -0.0835 0.104 Uiso 1 1 calc R . .
H14C H 0.5016 -0.1606 -0.0428 0.104 Uiso 1 1 calc R . .
C15 C 1.0795(3) 0.08948(18) 0.3196(3) 0.0391(8) Uani 1 1 d . . .
C16 C 1.1315(4) 0.1504(2) 0.3671(4) 0.0550(10) Uani 1 1 d . . .
H16 H 1.0851 0.1905 0.3598 0.066 Uiso 1 1 calc R . .
C17 C 1.2515(4) 0.1515(3) 0.4250(4) 0.0646(12) Uani 1 1 d . . .
H17 H 1.2865 0.1923 0.4560 0.077 Uiso 1 1 calc R . .
C18 C 1.3190(4) 0.0918(3) 0.4366(4) 0.0658(13) Uani 1 1 d . . .
H18 H 1.3995 0.0923 0.4769 0.079 Uiso 1 1 calc R . .
C19 C 1.2699(4) 0.0319(2) 0.3898(4) 0.0571(11) Uani 1 1 d . . .
H19 H 1.3169 -0.0080 0.3976 0.069 Uiso 1 1 calc R . .
C20 C 1.1503(3) 0.0304(2) 0.3308(3) 0.0445(9) Uani 1 1 d . . .
H20 H 1.1170 -0.0105 0.2984 0.053 Uiso 1 1 calc R . .
C21 C 0.8258(3) 0.12561(17) 0.3433(3) 0.0387(8) Uani 1 1 d . . .
C22 C 0.7175(3) 0.15898(19) 0.2978(4) 0.0525(10) Uani 1 1 d . . .
H22 H 0.6979 0.1656 0.2155 0.063 Uiso 1 1 calc R . .
C23 C 0.6388(4) 0.1824(2) 0.3747(5) 0.0719(14) Uani 1 1 d . . .
H23 H 0.5654 0.2043 0.3441 0.086 Uiso 1 1 calc R . .
C24 C 0.6677(5) 0.1737(2) 0.4949(6) 0.0805(17) Uani 1 1 d . . .
H24 H 0.6136 0.1894 0.5460 0.097 Uiso 1 1 calc R . .
C25 C 0.7752(6) 0.1422(2) 0.5414(4) 0.0746(14) Uani 1 1 d . . .
H25 H 0.7947 0.1370 0.6241 0.090 Uiso 1 1 calc R . .
C26 C 0.8554(4) 0.1179(2) 0.4663(4) 0.0565(10) Uani 1 1 d . . .
H26 H 0.9289 0.0965 0.4981 0.068 Uiso 1 1 calc R . .
Cl1 Cl 0.94264(11) 0.24399(5) 0.15505(9) 0.0583(3) Uani 1 1 d . . .
Cl2 Cl 0.89784(10) 0.18414(5) -0.13433(8) 0.0546(3) Uani 1 1 d . . .
N1 N 0.7131(3) -0.09199(14) -0.0427(2) 0.0392(7) Uani 1 1 d . . .
P1 P 0.92314(8) 0.09044(4) 0.24079(7) 0.0337(2) Uani 1 1 d . . .
Pd1 Pd 0.90195(2) 0.139640(13) 0.06081(2) 0.03551(10) Uani 1 1 d . . .
S1 S 0.85150(7) 0.03582(4) -0.02012(7) 0.03237(19) 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 C6 1.384(4) . ?
C1 C2 1.391(5) . ?
C1 P1 1.820(3) . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(4) . ?
C5 N1 1.404(4) . ?
C6 S1 1.764(3) . ?
C7 C8 1.382(5) . ?
C7 C12 1.399(5) . ?
C7 S1 1.783(3) . ?
C8 C9 1.381(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(5) . ?
C11 H11 0.9300 . ?
C12 N1 1.413(4) . ?
C13 N1 1.467(4) . ?
C13 C14 1.531(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.383(5) . ?
C15 C16 1.391(5) . ?
C15 P1 1.809(3) . ?
C16 C17 1.377(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.382(5) . ?
C21 C26 1.385(5) . ?
C21 P1 1.806(3) . ?
C22 C23 1.378(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.356(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
Cl1 Pd1 2.3100(10) . ?
Cl2 Pd1 2.3552(9) . ?
P1 Pd1 2.2236(9) . ?
Pd1 S1 2.2575(8) . ?

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
C6 C1 C2 119.0(3) . . ?
C6 C1 P1 116.2(2) . . ?
C2 C1 P1 124.7(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 N1 119.1(3) . . ?
C4 C5 N1 124.1(3) . . ?
C1 C6 C5 122.4(3) . . ?
C1 C6 S1 121.0(2) . . ?
C5 C6 S1 116.5(2) . . ?
C8 C7 C12 122.0(3) . . ?
C8 C7 S1 122.9(3) . . ?
C12 C7 S1 114.7(2) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 121.6(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 116.5(3) . . ?
C11 C12 N1 122.6(3) . . ?
C7 C12 N1 120.9(3) . . ?
N1 C13 C14 116.5(3) . . ?
N1 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 119.0(3) . . ?
C20 C15 P1 121.9(3) . . ?
C16 C15 P1 119.1(3) . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.3(4) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C22 C21 C26 119.4(4) . . ?
C22 C21 P1 119.3(3) . . ?
C26 C21 P1 121.3(3) . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.7(4) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C5 N1 C12 118.2(3) . . ?
C5 N1 C13 119.1(3) . . ?
C12 N1 C13 119.2(3) . . ?
C21 P1 C15 106.69(16) . . ?
C21 P1 C1 104.97(15) . . ?
C15 P1 C1 107.42(15) . . ?
C21 P1 Pd1 114.88(12) . . ?
C15 P1 Pd1 115.06(11) . . ?
C1 P1 Pd1 107.14(11) . . ?
P1 Pd1 S1 88.21(3) . . ?
P1 Pd1 Cl1 88.47(3) . . ?
S1 Pd1 Cl1 175.28(3) . . ?
P1 Pd1 Cl2 173.69(4) . . ?
S1 Pd1 Cl2 89.00(3) . . ?
Cl1 Pd1 Cl2 94.62(4) . . ?
C6 S1 C7 96.15(14) . . ?
C6 S1 Pd1 105.37(11) . . ?
C7 S1 Pd1 114.34(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag



C6 C1 C2 C3 2.2(5) . . . . ?
P1 C1 C2 C3 178.9(3) . . . . ?
C1 C2 C3 C4 -6.1(5) . . . . ?
C2 C3 C4 C5 2.4(6) . . . . ?
C3 C4 C5 C6 5.1(5) . . . . ?
C3 C4 C5 N1 -173.3(3) . . . . ?
C2 C1 C6 C5 5.5(5) . . . . ?
P1 C1 C6 C5 -171.5(2) . . . . ?
C2 C1 C6 S1 -170.2(2) . . . . ?
P1 C1 C6 S1 12.8(3) . . . . ?
C4 C5 C6 C1 -9.1(5) . . . . ?
N1 C5 C6 C1 169.4(3) . . . . ?
C4 C5 C6 S1 166.8(2) . . . . ?
N1 C5 C6 S1 -14.7(4) . . . . ?
C12 C7 C8 C9 -2.1(5) . . . . ?
S1 C7 C8 C9 170.9(3) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 C11 1.6(6) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C10 C11 C12 C7 -1.2(5) . . . . ?
C10 C11 C12 N1 179.7(3) . . . . ?
C8 C7 C12 C11 2.7(5) . . . . ?
S1 C7 C12 C11 -170.9(3) . . . . ?
C8 C7 C12 N1 -178.2(3) . . . . ?
S1 C7 C12 N1 8.2(4) . . . . ?
C20 C15 C16 C17 -0.4(6) . . . . ?
P1 C15 C16 C17 -178.4(3) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C16 C17 C18 C19 1.2(7) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 C15 -0.4(6) . . . . ?
C16 C15 C20 C19 0.9(5) . . . . ?
P1 C15 C20 C19 178.9(3) . . . . ?
C26 C21 C22 C23 -1.9(6) . . . . ?
P1 C21 C22 C23 176.1(3) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C22 C23 C24 C25 0.5(7) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C24 C25 C26 C21 -0.2(7) . . . . ?
C22 C21 C26 C25 1.5(6) . . . . ?
P1 C21 C26 C25 -176.4(3) . . . . ?
C6 C5 N1 C12 -36.2(4) . . . . ?
C4 C5 N1 C12 142.1(3) . . . . ?
C6 C5 N1 C13 165.1(3) . . . . ?
C4 C5 N1 C13 -16.5(5) . . . . ?
C11 C12 N1 C5 -141.0(3) . . . . ?
C7 C12 N1 C5 39.9(4) . . . . ?
C11 C12 N1 C13 17.7(5) . . . . ?
C7 C12 N1 C13 -161.4(3) . . . . ?
C14 C13 N1 C5 77.7(4) . . . . ?
C14 C13 N1 C12 -80.8(4) . . . . ?
C22 C21 P1 C15 152.9(3) . . . . ?
C26 C21 P1 C15 -29.2(4) . . . . ?
C22 C21 P1 C1 -93.3(3) . . . . ?
C26 C21 P1 C1 84.6(3) . . . . ?
C22 C21 P1 Pd1 24.1(3) . . . . ?
C26 C21 P1 Pd1 -158.0(3) . . . . ?
C20 C15 P1 C21 125.8(3) . . . . ?
C16 C15 P1 C21 -56.2(3) . . . . ?
C20 C15 P1 C1 13.7(3) . . . . ?
C16 C15 P1 C1 -168.4(3) . . . . ?
C20 C15 P1 Pd1 -105.5(3) . . . . ?
C16 C15 P1 Pd1 72.5(3) . . . . ?
C6 C1 P1 C21 120.3(3) . . . . ?
C2 C1 P1 C21 -56.5(3) . . . . ?
C6 C1 P1 C15 -126.4(2) . . . . ?
C2 C1 P1 C15 56.8(3) . . . . ?
C6 C1 P1 Pd1 -2.3(3) . . . . ?
C2 C1 P1 Pd1 -179.1(3) . . . . ?
C21 P1 Pd1 S1 -121.94(12) . . . . ?
C15 P1 Pd1 S1 113.57(13) . . . . ?
C1 P1 Pd1 S1 -5.77(11) . . . . ?
C21 P1 Pd1 Cl1 54.70(13) . . . . ?
C15 P1 Pd1 Cl1 -69.80(13) . . . . ?
C1 P1 Pd1 Cl1 170.86(11) . . . . ?
C1 C6 S1 C7 -133.8(3) . . . . ?
C5 C6 S1 C7 50.2(3) . . . . ?
C1 C6 S1 Pd1 -16.5(3) . . . . ?
C5 C6 S1 Pd1 167.6(2) . . . . ?
C8 C7 S1 C6 140.3(3) . . . . ?
C12 C7 S1 C6 -46.2(3) . . . . ?
C8 C7 S1 Pd1 30.3(3) . . . . ?
C12 C7 S1 Pd1 -156.1(2) . . . . ?
P1 Pd1 S1 C6 10.83(10) . . . . ?
Cl2 Pd1 S1 C6 -174.84(11) . . . . ?
P1 Pd1 S1 C7 115.08(12) . . . . ?
Cl2 Pd1 S1 C7 -70.58(12) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 1019588'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_15_657r

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Cl2 N P Pt S'
_chemical_formula_sum            'C26 H22 Cl2 N P Pt S'
_chemical_formula_weight         677.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   '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                   10.8975(7)
_cell_length_b                   19.6147(13)
_cell_length_c                   11.2702(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9950(10)
_cell_angle_gamma                90.00
_cell_volume                     2385.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    5702
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      23.42
_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    6.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2547
_exptl_absorpt_correction_T_max  0.3262
_exptl_absorpt_process_details   'Bruker, 2001.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(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            22638
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4203
_reflns_number_gt                3882
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0240P)²+4.8258P] 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         4203
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_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 0.8731(5) 0.0016(3) 0.7183(5) 0.0325(12) Uani 1 1 d . . .
C2 C 0.8715(5) -0.0466(3) 0.8089(5) 0.0400(13) Uani 1 1 d . . .
H2 H 0.8979 -0.0351 0.8884 0.048 Uiso 1 1 calc R . .
C3 C 0.8301(5) -0.1114(3) 0.7790(5) 0.0432(14) Uani 1 1 d . . .
H3 H 0.8349 -0.1446 0.8384 0.052 Uiso 1 1 calc R . .
C4 C 0.7819(6) -0.1285(3) 0.6633(6) 0.0456(15) Uani 1 1 d . . .
H4 H 0.7528 -0.1725 0.6463 0.055 Uiso 1 1 calc R . .
C5 C 0.7762(5) -0.0811(3) 0.5725(5) 0.0352(12) Uani 1 1 d . . .
C6 C 0.8301(5) -0.0176(3) 0.6011(4) 0.0316(12) Uani 1 1 d . . .
C7 C 0.6949(5) 0.0298(3) 0.4061(5) 0.0339(12) Uani 1 1 d . . .
C8 C 0.6310(5) 0.0844(3) 0.3516(5) 0.0413(13) Uani 1 1 d . . .
H8 H 0.6631 0.1283 0.3621 0.050 Uiso 1 1 calc R . .
C9 C 0.5184(5) 0.0733(3) 0.2809(6) 0.0494(16) Uani 1 1 d . . .
H9 H 0.4742 0.1097 0.2433 0.059 Uiso 1 1 calc R . .
C10 C 0.4727(6) 0.0088(4) 0.2667(6) 0.0527(17) Uani 1 1 d . . .
H10 H 0.3976 0.0015 0.2182 0.063 Uiso 1 1 calc R . .
C11 C 0.5357(6) -0.0459(3) 0.3229(6) 0.0489(15) Uani 1 1 d . . .
H11 H 0.5019 -0.0894 0.3125 0.059 Uiso 1 1 calc R . .
C12 C 0.6491(5) -0.0370(3) 0.3951(5) 0.0375(13) Uani 1 1 d . . .
C13 C 0.6847(7) -0.1619(3) 0.4151(6) 0.0527(17) Uani 1 1 d . . .
H13A H 0.7560 -0.1907 0.4398 0.063 Uiso 1 1 calc R . .
H13B H 0.6703 -0.1620 0.3282 0.063 Uiso 1 1 calc R . .
C14 C 0.5711(7) -0.1941(4) 0.4610(7) 0.072(2) Uani 1 1 d . . .
H14A H 0.5939 -0.2094 0.5420 0.107 Uiso 1 1 calc R . .
H14B H 0.5424 -0.2322 0.4112 0.107 Uiso 1 1 calc R . .
H14C H 0.5062 -0.1608 0.4584 0.107 Uiso 1 1 calc R . .
C15 C 1.0777(5) 0.0895(3) 0.8206(5) 0.0399(13) Uani 1 1 d . . .
C16 C 1.1274(6) 0.1499(3) 0.8680(6) 0.0565(18) Uani 1 1 d . . .
H16 H 1.0801 0.1895 0.8606 0.068 Uiso 1 1 calc R . .
C17 C 1.2472(7) 0.1514(4) 0.9265(6) 0.068(2) Uani 1 1 d . . .
H17 H 1.2804 0.1922 0.9585 0.081 Uiso 1 1 calc R . .
C18 C 1.3174(6) 0.0938(5) 0.9379(6) 0.069(2) Uani 1 1 d . . .
H18 H 1.3981 0.0953 0.9777 0.083 Uiso 1 1 calc R . .
C19 C 1.2689(6) 0.0333(4) 0.8903(6) 0.0588(18) Uani 1 1 d . . .
H19 H 1.3165 -0.0062 0.8981 0.071 Uiso 1 1 calc R . .
C20 C 1.1491(5) 0.0314(3) 0.8308(5) 0.0447(15) Uani 1 1 d . . .
H20 H 1.1167 -0.0092 0.7975 0.054 Uiso 1 1 calc R . .
C21 C 0.8251(5) 0.1245(3) 0.8438(5) 0.0381(13) Uani 1 1 d . . .
C22 C 0.7177(6) 0.1587(3) 0.7997(7) 0.0528(16) Uani 1 1 d . . .
H22 H 0.6975 0.1657 0.7177 0.063 Uiso 1 1 calc R . .
C23 C 0.6393(7) 0.1828(4) 0.8783(10) 0.076(2) Uani 1 1 d . . .
H23 H 0.5668 0.2058 0.8489 0.092 Uiso 1 1 calc R . .
C24 C 0.6698(10) 0.1725(4) 0.9982(10) 0.088(3) Uani 1 1 d . . .
H24 H 0.6173 0.1884 1.0505 0.106 Uiso 1 1 calc R . .
C25 C 0.7757(9) 0.1394(4) 1.0428(8) 0.078(2) Uani 1 1 d . . .
H25 H 0.7953 0.1327 1.1250 0.094 Uiso 1 1 calc R . .
C26 C 0.8536(7) 0.1156(4) 0.9662(6) 0.0582(18) Uani 1 1 d . . .
H26 H 0.9264 0.0933 0.9970 0.070 Uiso 1 1 calc R . .
Cl1 Cl 0.94338(17) 0.24362(8) 0.65038(15) 0.0586(4) Uani 1 1 d . . .
Cl2 Cl 0.89431(16) 0.18481(8) 0.36800(13) 0.0546(4) Uani 1 1 d . . .
N1 N 0.7155(4) -0.0920(2) 0.4557(4) 0.0412(11) Uani 1 1 d . . .
P1 P 0.92117(13) 0.08973(7) 0.74060(12) 0.0339(3) Uani 1 1 d . . .
Pt1 Pt 0.90006(2) 0.138449(11) 0.561597(19) 0.03574(9) Uani 1 1 d . . .
S1 S 0.85107(12) 0.03627(7) 0.47981(11) 0.0324(3) 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 C6 1.391(7) . ?
C1 C2 1.393(7) . ?
C1 P1 1.814(5) . ?
C2 C3 1.376(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(7) . ?
C5 N1 1.405(7) . ?
C6 S1 1.767(5) . ?
C7 C8 1.376(8) . ?
C7 C12 1.400(8) . ?
C7 S1 1.791(5) . ?
C8 C9 1.384(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.360(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(8) . ?
C11 H11 0.9300 . ?
C12 N1 1.421(7) . ?
C13 N1 1.469(7) . ?
C13 C14 1.541(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.375(8) . ?
C15 C16 1.379(8) . ?
C15 P1 1.815(6) . ?
C16 C17 1.379(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.359(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.381(8) . ?
C21 C26 1.382(9) . ?
C21 P1 1.803(5) . ?
C22 C23 1.395(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.358(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
Cl1 Pt1 2.3127(16) . ?
Cl2 Pt1 2.3566(15) . ?
P1 Pt1 2.2151(14) . ?
Pt1 S1 2.2393(14) . ?

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
C6 C1 C2 118.5(5) . . ?
C6 C1 P1 116.2(4) . . ?
C2 C1 P1 125.3(4) . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.7(5) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 117.2(5) . . ?
C4 C5 N1 124.0(5) . . ?
C6 C5 N1 118.8(5) . . ?
C1 C6 C5 122.4(5) . . ?
C1 C6 S1 120.7(4) . . ?
C5 C6 S1 116.8(4) . . ?
C8 C7 C12 122.4(5) . . ?
C8 C7 S1 122.8(4) . . ?
C12 C7 S1 114.3(4) . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 121.0(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 116.5(5) . . ?
C11 C12 N1 122.4(5) . . ?
C7 C12 N1 121.1(5) . . ?
N1 C13 C14 115.9(6) . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
N1 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 119.4(6) . . ?
C20 C15 P1 121.7(5) . . ?
C16 C15 P1 118.8(5) . . ?
C15 C16 C17 119.9(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.7(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.9(6) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 119.8(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.3(6) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C26 118.8(6) . . ?
C22 C21 P1 119.4(5) . . ?
C26 C21 P1 121.7(5) . . ?
C21 C22 C23 119.9(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.6(8) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.8(8) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.8(7) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C5 N1 C12 118.4(4) . . ?
C5 N1 C13 119.5(5) . . ?
C12 N1 C13 118.7(5) . . ?
C21 P1 C1 105.5(2) . . ?
C21 P1 C15 105.7(3) . . ?
C1 P1 C15 107.4(3) . . ?
C21 P1 Pt1 115.4(2) . . ?
C1 P1 Pt1 107.08(18) . . ?
C15 P1 Pt1 115.16(19) . . ?
P1 Pt1 S1 88.71(5) . . ?
P1 Pt1 Cl1 90.10(5) . . ?
S1 Pt1 Cl1 177.55(6) . . ?
P1 Pt1 Cl2 174.69(6) . . ?
S1 Pt1 Cl2 89.43(5) . . ?
Cl1 Pt1 Cl2 91.94(6) . . ?
C6 S1 C7 95.7(2) . . ?
C6 S1 Pt1 105.40(18) . . ?
C7 S1 Pt1 114.29(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag





C6 C1 C2 C3 1.4(8) . . . . ?
P1 C1 C2 C3 178.6(4) . . . . ?
C1 C2 C3 C4 -4.9(9) . . . . ?
C2 C3 C4 C5 1.6(9) . . . . ?
C3 C4 C5 C6 5.0(8) . . . . ?
C3 C4 C5 N1 -172.2(5) . . . . ?
C2 C1 C6 C5 5.5(8) . . . . ?
P1 C1 C6 C5 -172.0(4) . . . . ?
C2 C1 C6 S1 -170.3(4) . . . . ?
P1 C1 C6 S1 12.1(6) . . . . ?
C4 C5 C6 C1 -8.6(8) . . . . ?
N1 C5 C6 C1 168.7(5) . . . . ?
C4 C5 C6 S1 167.3(4) . . . . ?
N1 C5 C6 S1 -15.3(6) . . . . ?
C12 C7 C8 C9 -1.5(8) . . . . ?
S1 C7 C8 C9 170.0(4) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
C9 C10 C11 C12 -0.8(10) . . . . ?
C10 C11 C12 C7 -0.5(9) . . . . ?
C10 C11 C12 N1 179.0(6) . . . . ?
C8 C7 C12 C11 1.6(8) . . . . ?
S1 C7 C12 C11 -170.6(4) . . . . ?
C8 C7 C12 N1 -177.9(5) . . . . ?
S1 C7 C12 N1 9.9(7) . . . . ?
C20 C15 C16 C17 -0.9(10) . . . . ?
P1 C15 C16 C17 -178.3(5) . . . . ?
C15 C16 C17 C18 0.1(11) . . . . ?
C16 C17 C18 C19 0.2(11) . . . . ?
C17 C18 C19 C20 0.2(10) . . . . ?
C16 C15 C20 C19 1.4(9) . . . . ?
P1 C15 C20 C19 178.7(5) . . . . ?
C18 C19 C20 C15 -1.0(9) . . . . ?
C26 C21 C22 C23 -0.8(9) . . . . ?
P1 C21 C22 C23 176.7(5) . . . . ?
C21 C22 C23 C24 0.2(10) . . . . ?
C22 C23 C24 C25 0.3(12) . . . . ?
C23 C24 C25 C26 -0.1(13) . . . . ?
C24 C25 C26 C21 -0.6(12) . . . . ?
C22 C21 C26 C25 1.0(10) . . . . ?
P1 C21 C26 C25 -176.5(6) . . . . ?
C4 C5 N1 C12 141.6(6) . . . . ?
C6 C5 N1 C12 -35.6(7) . . . . ?
C4 C5 N1 C13 -17.4(8) . . . . ?
C6 C5 N1 C13 165.4(5) . . . . ?
C11 C12 N1 C5 -140.8(6) . . . . ?
C7 C12 N1 C5 38.7(7) . . . . ?
C11 C12 N1 C13 18.3(8) . . . . ?
C7 C12 N1 C13 -162.2(5) . . . . ?
C14 C13 N1 C5 77.4(7) . . . . ?
C14 C13 N1 C12 -81.5(7) . . . . ?
C22 C21 P1 C1 -94.7(5) . . . . ?
C26 C21 P1 C1 82.8(6) . . . . ?
C22 C21 P1 C15 151.7(5) . . . . ?
C26 C21 P1 C15 -30.8(6) . . . . ?
C22 C21 P1 Pt1 23.3(5) . . . . ?
C26 C21 P1 Pt1 -159.2(5) . . . . ?
C6 C1 P1 C21 121.2(4) . . . . ?
C2 C1 P1 C21 -56.1(5) . . . . ?
C6 C1 P1 C15 -126.4(4) . . . . ?
C2 C1 P1 C15 56.3(5) . . . . ?
C6 C1 P1 Pt1 -2.2(4) . . . . ?
C2 C1 P1 Pt1 -179.5(4) . . . . ?
C20 C15 P1 C21 126.8(5) . . . . ?
C16 C15 P1 C21 -55.9(5) . . . . ?
C20 C15 P1 C1 14.5(5) . . . . ?
C16 C15 P1 C1 -168.2(5) . . . . ?
C20 C15 P1 Pt1 -104.7(5) . . . . ?
C16 C15 P1 Pt1 72.6(5) . . . . ?
C21 P1 Pt1 S1 -122.6(2) . . . . ?
C1 P1 Pt1 S1 -5.55(17) . . . . ?
C15 P1 Pt1 S1 113.8(2) . . . . ?
C21 P1 Pt1 Cl1 55.2(2) . . . . ?
C1 P1 Pt1 Cl1 172.31(18) . . . . ?
C15 P1 Pt1 Cl1 -68.3(2) . . . . ?
C1 C6 S1 C7 -132.8(4) . . . . ?
C5 C6 S1 C7 51.1(4) . . . . ?
C1 C6 S1 Pt1 -15.7(5) . . . . ?
C5 C6 S1 Pt1 168.3(4) . . . . ?
C8 C7 S1 C6 140.5(5) . . . . ?
C12 C7 S1 C6 -47.4(4) . . . . ?
C8 C7 S1 Pt1 30.7(5) . . . . ?
C12 C7 S1 Pt1 -157.1(3) . . . . ?
P1 Pt1 S1 C6 10.38(18) . . . . ?
Cl2 Pt1 S1 C6 -174.59(18) . . . . ?
P1 Pt1 S1 C7 114.12(19) . . . . ?
Cl2 Pt1 S1 C7 -70.85(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.263
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.103


#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


_database_code_depnum_ccdc_archive 'CCDC 1019589'
