# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

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

data_fcab120529
_database_code_depnum_ccdc_archive 'CCDC 1051048'
_audit_update_record             
;
2015-02-24 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Cl I O S'
_chemical_formula_sum            'C16 H16 Cl I O S'
_chemical_formula_weight         418.70
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   7.6495(6)
_cell_length_b                   12.8030(13)
_cell_length_c                   16.9343(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1658.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4966
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      30.85

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_T_max  0.7327
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8631
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         30.99
_reflns_number_total             4931
_reflns_number_gt                4368
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0121P)²+0.1943P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.032(14)
_refine_ls_number_reflns         4931
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0525
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.005
_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 0.7167(3) 0.96685(19) 0.84695(14) 0.0207(5) Uani 1 1 d . . .
C2 C 0.5844(3) 1.0000(2) 0.79679(15) 0.0284(6) Uani 1 1 d . . .
H2 H 0.5466 0.9560 0.7550 0.034 Uiso 1 1 calc R . .
C3 C 0.5077(3) 1.0961(2) 0.80732(17) 0.0340(7) Uani 1 1 d . . .
H3 H 0.4183 1.1189 0.7724 0.041 Uiso 1 1 calc R . .
C4 C 0.5610(3) 1.1594(2) 0.86875(15) 0.0300(5) Uani 1 1 d . . .
H4 H 0.5100 1.2263 0.8759 0.036 Uiso 1 1 calc R . .
C5 C 0.6900(3) 1.1243(2) 0.92013(15) 0.0235(5) Uani 1 1 d . . .
C6 C 0.7704(3) 1.02669(18) 0.91147(14) 0.0187(4) Uani 1 1 d . . .
C7 C 0.9022(3) 0.99094(17) 0.97070(14) 0.0204(4) Uani 1 1 d . . .
C8 C 0.8647(3) 0.91623(17) 1.02838(14) 0.0212(4) Uani 1 1 d . . .
C9 C 0.9868(4) 0.8893(2) 1.08560(15) 0.0284(6) Uani 1 1 d . . .
H9 H 0.9588 0.8389 1.1247 0.034 Uiso 1 1 calc R . .
C10 C 1.1490(4) 0.9364(2) 1.08514(18) 0.0351(7) Uani 1 1 d . . .
H10 H 1.2334 0.9175 1.1237 0.042 Uiso 1 1 calc R . .
C11 C 1.1897(3) 1.0110(2) 1.0290(2) 0.0366(6) Uani 1 1 d . . .
H11 H 1.3014 1.0435 1.0290 0.044 Uiso 1 1 calc R . .
C12 C 1.0674(3) 1.0378(2) 0.97338(17) 0.0274(5) Uani 1 1 d . . .
H12 H 1.0957 1.0898 0.9355 0.033 Uiso 1 1 calc R . .
C13 C 0.9709(3) 0.8626(2) 0.75334(15) 0.0294(6) Uani 1 1 d . . .
C14 C 0.8921(5) 0.9195(3) 0.68339(17) 0.0465(8) Uani 1 1 d . . .
H14A H 0.8674 0.9921 0.6981 0.070 Uiso 1 1 calc R . .
H14B H 0.7833 0.8849 0.6676 0.070 Uiso 1 1 calc R . .
H14C H 0.9748 0.9184 0.6392 0.070 Uiso 1 1 calc R . .
C15 C 1.0270(5) 0.7521(3) 0.7301(2) 0.0532(9) Uani 1 1 d . . .
H15A H 1.1186 0.7559 0.6898 0.080 Uiso 1 1 calc R . .
H15B H 0.9261 0.7141 0.7090 0.080 Uiso 1 1 calc R . .
H15C H 1.0720 0.7156 0.7767 0.080 Uiso 1 1 calc R . .
C16 C 1.1202(4) 0.9227(3) 0.7905(2) 0.0510(9) Uani 1 1 d . . .
H16A H 1.2190 0.9251 0.7537 0.077 Uiso 1 1 calc R . .
H16B H 1.1565 0.8880 0.8394 0.077 Uiso 1 1 calc R . .
H16C H 1.0819 0.9940 0.8024 0.077 Uiso 1 1 calc R . .
O1 O 0.6602(3) 0.77882(15) 0.78964(12) 0.0353(5) Uani 1 1 d . . .
S1 S 0.80350(7) 0.83727(5) 0.83088(3) 0.02226(11) Uani 1 1 d . . .
Cl1 Cl 0.74989(11) 1.20588(6) 0.99742(5) 0.04111(17) Uani 1 1 d . . .
I1 I 0.62193(2) 0.840493(15) 1.031693(10) 0.03321(5) Uani 1 1 d . . .


_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 C2 1.388(3) . ?
C1 C6 1.396(3) . ?
C1 S1 1.807(3) . ?
C2 C3 1.374(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(3) . ?
C5 Cl1 1.736(3) . ?
C6 C7 1.494(3) . ?
C7 C8 1.397(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.389(3) . ?
C8 I1 2.096(2) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C16 1.514(4) . ?
C13 C14 1.516(4) . ?
C13 C15 1.530(4) . ?
C13 S1 1.863(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O1 S1 1.4997(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.7(2) . . ?
C2 C1 S1 117.16(19) . . ?
C6 C1 S1 120.90(17) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 Cl1 117.7(2) . . ?
C6 C5 Cl1 120.00(19) . . ?
C1 C6 C5 116.3(2) . . ?
C1 C6 C7 123.8(2) . . ?
C5 C6 C7 120.0(2) . . ?
C8 C7 C12 117.1(2) . . ?
C8 C7 C6 122.7(2) . . ?
C12 C7 C6 120.0(2) . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 I1 117.55(18) . . ?
C7 C8 I1 121.16(17) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 122.1(2) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
C16 C13 C14 112.3(3) . . ?
C16 C13 C15 111.4(3) . . ?
C14 C13 C15 110.8(3) . . ?
C16 C13 S1 108.34(19) . . ?
C14 C13 S1 111.2(2) . . ?
C15 C13 S1 102.3(2) . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 S1 C1 105.05(11) . . ?
O1 S1 C13 105.14(12) . . ?
C1 S1 C13 101.45(12) . . ?

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 3.2(4) . . . . ?
S1 C1 C2 C3 177.6(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C5 Cl1 -178.9(2) . . . . ?
C2 C1 C6 C5 -3.4(3) . . . . ?
S1 C1 C6 C5 -177.59(17) . . . . ?
C2 C1 C6 C7 175.1(2) . . . . ?
S1 C1 C6 C7 0.9(3) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
Cl1 C5 C6 C1 -178.90(18) . . . . ?
C4 C5 C6 C7 -177.1(2) . . . . ?
Cl1 C5 C6 C7 2.6(3) . . . . ?
C1 C6 C7 C8 -74.3(3) . . . . ?
C5 C6 C7 C8 104.1(3) . . . . ?
C1 C6 C7 C12 110.2(3) . . . . ?
C5 C6 C7 C12 -71.4(3) . . . . ?
C12 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C9 -176.0(2) . . . . ?
C12 C7 C8 I1 179.68(18) . . . . ?
C6 C7 C8 I1 4.0(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
I1 C8 C9 C10 179.3(2) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C10 C11 C12 C7 -0.9(5) . . . . ?
C8 C7 C12 C11 1.1(4) . . . . ?
C6 C7 C12 C11 176.9(3) . . . . ?
C2 C1 S1 O1 -24.2(2) . . . . ?
C6 C1 S1 O1 150.29(19) . . . . ?
C2 C1 S1 C13 85.1(2) . . . . ?
C6 C1 S1 C13 -100.4(2) . . . . ?
C16 C13 S1 O1 179.5(2) . . . . ?
C14 C13 S1 O1 55.6(2) . . . . ?
C15 C13 S1 O1 -62.8(2) . . . . ?
C16 C13 S1 C1 70.2(2) . . . . ?
C14 C13 S1 C1 -53.7(2) . . . . ?
C15 C13 S1 C1 -172.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.99
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.582
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.084
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EtOAc'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fcab121219
_database_code_depnum_ccdc_archive 'CCDC 1051049'
_audit_update_record             
;
2015-02-24 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 Cl P S'
_chemical_formula_sum            'C28 H26 Cl P S'
_chemical_formula_weight         460.97
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   9.4309(3)
_cell_length_b                   13.5255(4)
_cell_length_c                   19.3191(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2464.30(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      66.39

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    2.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4257
_exptl_absorpt_correction_T_max  0.6270
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Cu-ImuS microfocus tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18695
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.99
_diffrn_reflns_theta_max         66.49
_reflns_number_total             4233
_reflns_number_gt                4210
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0464P)²+4.4073P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_number_reflns         4233
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2765(4) -0.0677(3) 0.0693(2) 0.0276(8) Uani 1 1 d . . .
C2 C 0.3117(4) -0.1025(3) 0.0032(2) 0.0318(9) Uani 1 1 d . . .
H2 H 0.3858 -0.0717 -0.0223 0.038 Uiso 1 1 calc R . .
C3 C 0.2394(5) -0.1807(4) -0.0249(2) 0.0422(11) Uani 1 1 d . . .
H3 H 0.2643 -0.2035 -0.0698 0.051 Uiso 1 1 calc R . .
C4 C 0.1328(5) -0.2265(3) 0.0102(3) 0.0429(11) Uani 1 1 d . . .
H4 H 0.0847 -0.2811 -0.0099 0.051 Uiso 1 1 calc R . .
C5 C 0.0952(5) -0.1929(4) 0.0752(3) 0.0458(12) Uani 1 1 d . . .
H5 H 0.0203 -0.2239 0.0998 0.055 Uiso 1 1 calc R . .
C6 C 0.1672(5) -0.1136(3) 0.1045(2) 0.0361(9) Uani 1 1 d . . .
H6 H 0.1410 -0.0907 0.1492 0.043 Uiso 1 1 calc R . .
C7 C 0.2809(4) 0.0674(3) 0.18246(19) 0.0268(8) Uani 1 1 d . . .
C8 C 0.1610(5) 0.1234(3) 0.1760(2) 0.0402(10) Uani 1 1 d . . .
H8 H 0.1347 0.1488 0.1319 0.048 Uiso 1 1 calc R . .
C9 C 0.0778(5) 0.1431(4) 0.2332(3) 0.0498(13) Uani 1 1 d . . .
H9 H -0.0073 0.1800 0.2278 0.060 Uiso 1 1 calc R . .
C10 C 0.1164(5) 0.1102(3) 0.2973(3) 0.0470(12) Uani 1 1 d . . .
H10 H 0.0581 0.1236 0.3363 0.056 Uiso 1 1 calc R . .
C11 C 0.2394(6) 0.0579(3) 0.3051(2) 0.0459(12) Uani 1 1 d . . .
H11 H 0.2669 0.0361 0.3498 0.055 Uiso 1 1 calc R . .
C12 C 0.3248(5) 0.0360(3) 0.2483(2) 0.0341(9) Uani 1 1 d . . .
H12 H 0.4110 0.0006 0.2540 0.041 Uiso 1 1 calc R . .
C13 C 0.5378(4) -0.0262(3) 0.13507(19) 0.0236(8) Uani 1 1 d . . .
C14 C 0.5316(4) -0.1241(3) 0.1605(2) 0.0298(9) Uani 1 1 d . . .
H14 H 0.4442 -0.1590 0.1590 0.036 Uiso 1 1 calc R . .
C15 C 0.6494(5) -0.1696(3) 0.1872(2) 0.0327(9) Uani 1 1 d . . .
H15 H 0.6431 -0.2357 0.2037 0.039 Uiso 1 1 calc R . .
C16 C 0.7759(5) -0.1203(3) 0.1901(2) 0.0373(10) Uani 1 1 d . . .
H16 H 0.8573 -0.1514 0.2091 0.045 Uiso 1 1 calc R . .
C17 C 0.7842(4) -0.0234(3) 0.1649(2) 0.0314(9) Uani 1 1 d . . .
H17 H 0.8725 0.0104 0.1664 0.038 Uiso 1 1 calc R . .
C18 C 0.6672(4) 0.0240(3) 0.13808(19) 0.0267(8) Uani 1 1 d . . .
C19 C 0.6862(4) 0.1282(3) 0.1144(2) 0.0273(8) Uani 1 1 d . . .
C20 C 0.7086(5) 0.2041(3) 0.1623(2) 0.0333(9) Uani 1 1 d . . .
C21 C 0.7485(5) 0.2981(3) 0.1438(3) 0.0442(11) Uani 1 1 d . . .
H21 H 0.7662 0.3468 0.1782 0.053 Uiso 1 1 calc R . .
C22 C 0.7623(6) 0.3203(4) 0.0749(3) 0.0529(13) Uani 1 1 d . . .
H22 H 0.7944 0.3840 0.0614 0.063 Uiso 1 1 calc R . .
C23 C 0.7302(6) 0.2516(4) 0.0253(3) 0.0481(12) Uani 1 1 d . . .
H23 H 0.7315 0.2699 -0.0221 0.058 Uiso 1 1 calc R . .
C24 C 0.6961(4) 0.1558(3) 0.0438(2) 0.0338(9) Uani 1 1 d . . .
C25 C 0.8338(5) 0.0447(4) -0.0634(2) 0.0507(12) Uani 1 1 d . . .
C26 C 0.9485(8) 0.0312(6) -0.0096(4) 0.0848(12) Uani 1 1 d . . .
H26A H 0.9172 -0.0171 0.0250 0.127 Uiso 1 1 calc R . .
H26B H 0.9674 0.0947 0.0131 0.127 Uiso 1 1 calc R . .
H26C H 1.0352 0.0074 -0.0320 0.127 Uiso 1 1 calc R . .
C27 C 0.8708(8) 0.1295(6) -0.1133(4) 0.0848(12) Uani 1 1 d . . .
H27A H 0.9006 0.1876 -0.0867 0.127 Uiso 1 1 calc R . .
H27B H 0.7872 0.1462 -0.1411 0.127 Uiso 1 1 calc R . .
H27C H 0.9481 0.1087 -0.1439 0.127 Uiso 1 1 calc R . .
C28 C 0.8093(8) -0.0490(6) -0.1041(4) 0.0848(12) Uani 1 1 d . . .
H28A H 0.8871 -0.0584 -0.1371 0.127 Uiso 1 1 calc R . .
H28B H 0.7195 -0.0439 -0.1294 0.127 Uiso 1 1 calc R . .
H28C H 0.8054 -0.1054 -0.0724 0.127 Uiso 1 1 calc R . .
P1 P 0.38032(10) 0.03814(7) 0.10217(5) 0.0260(2) Uani 1 1 d . . .
S1 S 0.65857(12) 0.06626(10) -0.02142(6) 0.0447(3) Uani 1 1 d . . .
Cl1 Cl 0.68711(12) 0.17984(8) 0.25017(5) 0.0423(3) Uani 1 1 d . . .


_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 1.382(6) . ?
C1 C2 1.402(6) . ?
C1 P1 1.847(4) . ?
C2 C3 1.370(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.361(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.367(6) . ?
C7 C12 1.403(6) . ?
C7 P1 1.855(4) . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.398(5) . ?
C13 C14 1.413(5) . ?
C13 P1 1.835(4) . ?
C14 C15 1.371(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.493(5) . ?
C19 C20 1.397(6) . ?
C19 C24 1.416(6) . ?
C20 C21 1.373(6) . ?
C20 Cl1 1.742(4) . ?
C21 C22 1.371(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(6) . ?
C23 H23 0.9500 . ?
C24 S1 1.784(5) . ?
C25 C28 1.509(9) . ?
C25 C26 1.511(9) . ?
C25 C27 1.539(9) . ?
C25 S1 1.864(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.3(4) . . ?
C6 C1 P1 125.1(3) . . ?
C2 C1 P1 116.6(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C12 119.7(4) . . ?
C8 C7 P1 117.3(3) . . ?
C12 C7 P1 123.0(3) . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 118.6(4) . . ?
C11 C12 H12 120.7 . . ?
C7 C12 H12 120.7 . . ?
C18 C13 C14 118.5(3) . . ?
C18 C13 P1 119.4(3) . . ?
C14 C13 P1 122.1(3) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 119.3(3) . . ?
C17 C18 C19 117.3(4) . . ?
C13 C18 C19 123.4(4) . . ?
C20 C19 C24 115.7(4) . . ?
C20 C19 C18 120.6(4) . . ?
C24 C19 C18 123.5(4) . . ?
C21 C20 C19 123.4(4) . . ?
C21 C20 Cl1 117.3(4) . . ?
C19 C20 Cl1 119.3(3) . . ?
C22 C21 C20 118.7(5) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 S1 120.0(4) . . ?
C19 C24 S1 119.2(3) . . ?
C28 C25 C26 111.5(6) . . ?
C28 C25 C27 109.5(5) . . ?
C26 C25 C27 111.0(5) . . ?
C28 C25 S1 102.9(4) . . ?
C26 C25 S1 110.8(4) . . ?
C27 C25 S1 110.9(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 P1 C1 100.37(17) . . ?
C13 P1 C7 102.73(18) . . ?
C1 P1 C7 100.65(17) . . ?
C24 S1 C25 103.8(2) . . ?

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(6) . . . . ?
P1 C1 C2 C3 -179.9(3) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C2 C1 C6 C5 0.7(6) . . . . ?
P1 C1 C6 C5 179.9(4) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
C12 C7 C8 C9 -4.6(6) . . . . ?
P1 C7 C8 C9 176.4(3) . . . . ?
C7 C8 C9 C10 2.4(7) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C9 C10 C11 C12 -1.2(7) . . . . ?
C10 C11 C12 C7 -1.1(6) . . . . ?
C8 C7 C12 C11 4.0(6) . . . . ?
P1 C7 C12 C11 -177.1(3) . . . . ?
C18 C13 C14 C15 -0.4(6) . . . . ?
P1 C13 C14 C15 -177.6(3) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C16 C17 C18 C13 -0.9(6) . . . . ?
C16 C17 C18 C19 178.3(4) . . . . ?
C14 C13 C18 C17 0.6(6) . . . . ?
P1 C13 C18 C17 177.8(3) . . . . ?
C14 C13 C18 C19 -178.5(4) . . . . ?
P1 C13 C18 C19 -1.3(5) . . . . ?
C17 C18 C19 C20 -70.0(5) . . . . ?
C13 C18 C19 C20 109.2(5) . . . . ?
C17 C18 C19 C24 104.0(5) . . . . ?
C13 C18 C19 C24 -76.8(5) . . . . ?
C24 C19 C20 C21 -4.9(6) . . . . ?
C18 C19 C20 C21 169.6(4) . . . . ?
C24 C19 C20 Cl1 175.7(3) . . . . ?
C18 C19 C20 Cl1 -9.8(5) . . . . ?
C19 C20 C21 C22 2.5(7) . . . . ?
Cl1 C20 C21 C22 -178.1(4) . . . . ?
C20 C21 C22 C23 3.2(8) . . . . ?
C21 C22 C23 C24 -6.0(8) . . . . ?
C22 C23 C24 C19 3.4(7) . . . . ?
C22 C23 C24 S1 -178.5(4) . . . . ?
C20 C19 C24 C23 1.9(6) . . . . ?
C18 C19 C24 C23 -172.3(4) . . . . ?
C20 C19 C24 S1 -176.2(3) . . . . ?
C18 C19 C24 S1 9.5(6) . . . . ?
C18 C13 P1 C1 153.2(3) . . . . ?
C14 C13 P1 C1 -29.6(4) . . . . ?
C18 C13 P1 C7 -103.2(3) . . . . ?
C14 C13 P1 C7 73.9(3) . . . . ?
C6 C1 P1 C13 98.3(4) . . . . ?
C2 C1 P1 C13 -82.5(3) . . . . ?
C6 C1 P1 C7 -6.9(4) . . . . ?
C2 C1 P1 C7 172.3(3) . . . . ?
C8 C7 P1 C13 175.0(3) . . . . ?
C12 C7 P1 C13 -4.0(4) . . . . ?
C8 C7 P1 C1 -81.7(3) . . . . ?
C12 C7 P1 C1 99.3(3) . . . . ?
C23 C24 S1 C25 69.7(4) . . . . ?
C19 C24 S1 C25 -112.1(4) . . . . ?
C28 C25 S1 C24 165.3(4) . . . . ?
C26 C25 S1 C24 46.0(5) . . . . ?
C27 C25 S1 C24 -77.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        66.49
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.067
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fcab130516
_database_code_depnum_ccdc_archive 'CCDC 1051050'
_audit_update_record             
;
2015-02-24 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 Cl3 P Pd S, C7 H8'
_chemical_formula_sum            'C35 H34 Cl3 P Pd S'
_chemical_formula_weight         730.40
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   11.8312(3)
_cell_length_b                   15.3726(6)
_cell_length_c                   17.7950(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3236.49(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11833
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78016
_exptl_absorpt_correction_T_max  0.85016
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_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            20028
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         27.49
_reflns_number_total             7423
_reflns_number_gt                5525
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0470P)²+1.7802P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_number_reflns         7423
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6513(4) 0.1584(3) 0.0138(3) 0.0240(12) Uani 1 1 d . . .
C2 C 0.7505(4) 0.1996(4) -0.0078(3) 0.0278(12) Uani 1 1 d . . .
H2 H 0.8200 0.1829 0.0147 0.033 Uiso 1 1 calc R . .
C3 C 0.7497(5) 0.2648(4) -0.0619(3) 0.0343(14) Uani 1 1 d . . .
H3 H 0.8187 0.2909 -0.0772 0.041 Uiso 1 1 calc R . .
C4 C 0.6498(4) 0.2914(4) -0.0932(3) 0.0327(13) Uani 1 1 d . . .
H4 H 0.6491 0.3363 -0.1299 0.039 Uiso 1 1 calc R . .
C5 C 0.5488(5) 0.2521(4) -0.0708(3) 0.0315(13) Uani 1 1 d . . .
H5 H 0.4792 0.2707 -0.0920 0.038 Uiso 1 1 calc R . .
C6 C 0.5496(4) 0.1864(4) -0.0179(3) 0.0295(13) Uani 1 1 d . . .
H6 H 0.4806 0.1601 -0.0029 0.035 Uiso 1 1 calc R . .
C7 C 0.5211(4) 0.0523(4) 0.1203(3) 0.0257(13) Uani 1 1 d . . .
C8 C 0.5066(4) 0.0763(5) 0.1949(3) 0.0372(14) Uani 1 1 d . . .
H8 H 0.5690 0.0982 0.2226 0.045 Uiso 1 1 calc R . .
C9 C 0.4034(4) 0.0686(5) 0.2289(3) 0.0458(16) Uani 1 1 d . . .
H9 H 0.3942 0.0856 0.2799 0.055 Uiso 1 1 calc R . .
C10 C 0.3134(5) 0.0365(4) 0.1892(3) 0.0452(16) Uani 1 1 d . . .
H10 H 0.2421 0.0310 0.2133 0.054 Uiso 1 1 calc R . .
C11 C 0.3241(4) 0.0119(4) 0.1148(3) 0.0349(14) Uani 1 1 d . . .
H11 H 0.2608 -0.0092 0.0875 0.042 Uiso 1 1 calc R . .
C12 C 0.4300(4) 0.0187(4) 0.0810(3) 0.0296(13) Uani 1 1 d . . .
H12 H 0.4397 0.0002 0.0305 0.036 Uiso 1 1 calc R . .
C13 C 0.6662(4) -0.0262(4) 0.0069(3) 0.0244(12) Uani 1 1 d . . .
C14 C 0.6934(4) -0.0068(4) -0.0687(3) 0.0286(12) Uani 1 1 d . . .
H14 H 0.7022 0.0521 -0.0838 0.034 Uiso 1 1 calc R . .
C15 C 0.7073(4) -0.0723(4) -0.1208(3) 0.0306(12) Uani 1 1 d . . .
H15 H 0.7263 -0.0584 -0.1712 0.037 Uiso 1 1 calc R . .
C16 C 0.6938(5) -0.1575(4) -0.0998(3) 0.0320(12) Uani 1 1 d . . .
H16 H 0.7035 -0.2025 -0.1358 0.038 Uiso 1 1 calc R . .
C17 C 0.6660(4) -0.1783(4) -0.0265(3) 0.0298(12) Uani 1 1 d . . .
H17 H 0.6556 -0.2374 -0.0128 0.036 Uiso 1 1 calc R . .
C18 C 0.6533(4) -0.1137(4) 0.0271(3) 0.0259(12) Uani 1 1 d . . .
C19 C 0.6273(4) -0.1378(3) 0.1072(3) 0.0258(12) Uani 1 1 d . . .
C20 C 0.5262(4) -0.1761(4) 0.1285(3) 0.0328(14) Uani 1 1 d . . .
C21 C 0.5003(5) -0.1921(4) 0.2031(4) 0.0427(16) Uani 1 1 d . . .
H21 H 0.4313 -0.2196 0.2166 0.051 Uiso 1 1 calc R . .
C22 C 0.5772(5) -0.1670(4) 0.2573(3) 0.0426(16) Uani 1 1 d . . .
H22 H 0.5593 -0.1759 0.3088 0.051 Uiso 1 1 calc R . .
C23 C 0.6778(5) -0.1299(4) 0.2390(3) 0.0320(13) Uani 1 1 d . . .
H23 H 0.7289 -0.1127 0.2773 0.038 Uiso 1 1 calc R . .
C24 C 0.7056(4) -0.1173(3) 0.1633(3) 0.0233(10) Uani 1 1 d . . .
C25 C 0.9515(4) -0.1380(4) 0.1808(3) 0.0270(12) Uani 1 1 d . . .
C26 C 0.9603(5) -0.1269(4) 0.2656(3) 0.0394(15) Uani 1 1 d . . .
H26A H 0.8944 -0.1534 0.2898 0.059 Uiso 1 1 calc R . .
H26B H 0.9630 -0.0648 0.2779 0.059 Uiso 1 1 calc R . .
H26C H 1.0293 -0.1553 0.2837 0.059 Uiso 1 1 calc R . .
C27 C 1.0574(4) -0.1061(4) 0.1419(3) 0.0367(14) Uani 1 1 d . . .
H27A H 1.1228 -0.1386 0.1606 0.055 Uiso 1 1 calc R . .
H27B H 1.0678 -0.0440 0.1522 0.055 Uiso 1 1 calc R . .
H27C H 1.0501 -0.1150 0.0875 0.055 Uiso 1 1 calc R . .
C28 C 0.9266(5) -0.2312(3) 0.1591(4) 0.0385(13) Uani 1 1 d . . .
H28A H 0.9236 -0.2360 0.1042 0.058 Uiso 1 1 calc R . .
H28B H 0.8538 -0.2488 0.1805 0.058 Uiso 1 1 calc R . .
H28C H 0.9864 -0.2691 0.1785 0.058 Uiso 1 1 calc R . .
C29 C 0.1037(5) 0.0126(5) -0.0653(3) 0.0419(16) Uani 1 1 d . . .
C30 C 0.1320(5) -0.0749(5) -0.0652(3) 0.0442(15) Uani 1 1 d . . .
H30 H 0.0778 -0.1169 -0.0499 0.053 Uiso 1 1 calc R . .
C31 C 0.2368(7) -0.1007(5) -0.0868(4) 0.060(2) Uani 1 1 d . . .
H31 H 0.2551 -0.1608 -0.0854 0.072 Uiso 1 1 calc R . .
C32 C 0.3162(7) -0.0431(6) -0.1103(4) 0.069(2) Uani 1 1 d . . .
H32 H 0.3888 -0.0621 -0.1260 0.082 Uiso 1 1 calc R . .
C33 C 0.2878(6) 0.0445(6) -0.1107(3) 0.061(2) Uani 1 1 d . . .
H33 H 0.3419 0.0865 -0.1265 0.073 Uiso 1 1 calc R . .
C34 C 0.1826(5) 0.0708(5) -0.0886(3) 0.0457(14) Uani 1 1 d . . .
H34 H 0.1643 0.1310 -0.0895 0.055 Uiso 1 1 calc R . .
C35 C -0.0123(6) 0.0389(5) -0.0424(5) 0.071(2) Uani 1 1 d . . .
H35A H -0.0148 0.0466 0.0123 0.107 Uiso 1 1 calc R . .
H35B H -0.0662 -0.0064 -0.0572 0.107 Uiso 1 1 calc R . .
H35C H -0.0322 0.0938 -0.0671 0.107 Uiso 1 1 calc R . .
P1 P 0.65797(9) 0.06436(10) 0.07485(6) 0.0215(3) Uani 1 1 d . . .
S1 S 0.83785(9) -0.07302(9) 0.13237(6) 0.0223(3) Uani 1 1 d . . .
Cl1 Cl 0.42617(12) -0.20447(12) 0.06172(9) 0.0463(4) Uani 1 1 d . . .
Cl2 Cl 0.97353(10) 0.09313(9) 0.22456(7) 0.0310(3) Uani 1 1 d . . .
Cl3 Cl 0.75343(11) 0.21339(9) 0.18245(7) 0.0332(3) Uani 1 1 d . . .
Pd1 Pd 0.80768(3) 0.07211(3) 0.155314(19) 0.02208(10) Uani 1 1 d . . .


_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 C2 1.388(7) . ?
C1 C6 1.396(7) . ?
C1 P1 1.810(5) . ?
C2 C3 1.389(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.386(7) . ?
C7 C8 1.388(7) . ?
C7 P1 1.819(5) . ?
C8 C9 1.368(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.400(7) . ?
C13 C14 1.416(7) . ?
C13 P1 1.847(6) . ?
C14 C15 1.378(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.505(7) . ?
C19 C20 1.386(7) . ?
C19 C24 1.398(7) . ?
C20 C21 1.384(8) . ?
C20 Cl1 1.732(5) . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.359(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(7) . ?
C23 H23 0.9500 . ?
C24 S1 1.793(5) . ?
C25 C28 1.512(7) . ?
C25 C27 1.514(7) . ?
C25 C26 1.522(7) . ?
C25 S1 1.884(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.358(8) . ?
C29 C30 1.385(9) . ?
C29 C35 1.488(9) . ?
C30 C31 1.358(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.357(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
P1 Pd1 2.2807(12) . ?
S1 Pd1 2.2959(15) . ?
Cl2 Pd1 2.3395(12) . ?
Cl3 Pd1 2.3156(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
C2 C1 C6 118.4(5) . . ?
C2 C1 P1 119.5(4) . . ?
C6 C1 P1 121.8(4) . . ?
C1 C2 C3 121.0(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 119.0(5) . . ?
C12 C7 P1 120.4(4) . . ?
C8 C7 P1 120.6(4) . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 121.5(6) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 118.4(5) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C7 C12 C11 120.6(5) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C18 C13 C14 118.1(5) . . ?
C18 C13 P1 123.4(4) . . ?
C14 C13 P1 118.4(4) . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 120.0(5) . . ?
C17 C18 C19 119.9(5) . . ?
C13 C18 C19 120.1(5) . . ?
C20 C19 C24 118.2(5) . . ?
C20 C19 C18 122.6(5) . . ?
C24 C19 C18 119.1(4) . . ?
C21 C20 C19 121.9(5) . . ?
C21 C20 Cl1 117.5(4) . . ?
C19 C20 Cl1 120.6(4) . . ?
C22 C21 C20 118.3(5) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C21 121.7(5) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 120.0(5) . . ?
C19 C24 S1 116.4(4) . . ?
C23 C24 S1 123.6(4) . . ?
C28 C25 C27 110.5(5) . . ?
C28 C25 C26 111.9(5) . . ?
C27 C25 C26 111.1(5) . . ?
C28 C25 S1 104.3(3) . . ?
C27 C25 S1 102.1(3) . . ?
C26 C25 S1 116.3(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 118.3(6) . . ?
C34 C29 C35 122.6(7) . . ?
C30 C29 C35 119.1(6) . . ?
C31 C30 C29 120.2(7) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 121.9(8) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 117.9(7) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C29 C34 C33 121.3(7) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 P1 C7 108.0(2) . . ?
C1 P1 C13 102.2(2) . . ?
C7 P1 C13 105.2(2) . . ?
C1 P1 Pd1 111.65(17) . . ?
C7 P1 Pd1 114.68(17) . . ?
C13 P1 Pd1 114.18(16) . . ?
C24 S1 C25 106.3(2) . . ?
C24 S1 Pd1 100.27(16) . . ?
C25 S1 Pd1 123.02(18) . . ?
P1 Pd1 S1 87.61(5) . . ?
P1 Pd1 Cl3 87.98(5) . . ?
S1 Pd1 Cl3 172.55(5) . . ?
P1 Pd1 Cl2 171.60(5) . . ?
S1 Pd1 Cl2 95.60(5) . . ?
Cl3 Pd1 Cl2 89.60(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
C6 C1 C2 C3 -2.5(8) . . . . ?
P1 C1 C2 C3 171.8(4) . . . . ?
C1 C2 C3 C4 2.0(9) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C5 C6 C1 0.0(8) . . . . ?
C2 C1 C6 C5 1.5(8) . . . . ?
P1 C1 C6 C5 -172.6(4) . . . . ?
C12 C7 C8 C9 -1.4(10) . . . . ?
P1 C7 C8 C9 178.9(5) . . . . ?
C7 C8 C9 C10 0.5(11) . . . . ?
C8 C9 C10 C11 -0.4(11) . . . . ?
C9 C10 C11 C12 1.3(10) . . . . ?
C8 C7 C12 C11 2.3(9) . . . . ?
P1 C7 C12 C11 -178.0(4) . . . . ?
C10 C11 C12 C7 -2.3(9) . . . . ?
C18 C13 C14 C15 -0.3(7) . . . . ?
P1 C13 C14 C15 176.1(4) . . . . ?
C13 C14 C15 C16 0.6(8) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C15 C16 C17 C18 -1.1(8) . . . . ?
C16 C17 C18 C13 1.3(8) . . . . ?
C16 C17 C18 C19 -177.7(5) . . . . ?
C14 C13 C18 C17 -0.6(7) . . . . ?
P1 C13 C18 C17 -176.9(4) . . . . ?
C14 C13 C18 C19 178.4(4) . . . . ?
P1 C13 C18 C19 2.2(7) . . . . ?
C17 C18 C19 C20 -66.5(7) . . . . ?
C13 C18 C19 C20 114.5(6) . . . . ?
C17 C18 C19 C24 116.6(6) . . . . ?
C13 C18 C19 C24 -62.5(7) . . . . ?
C24 C19 C20 C21 1.7(9) . . . . ?
C18 C19 C20 C21 -175.2(6) . . . . ?
C24 C19 C20 Cl1 -179.2(4) . . . . ?
C18 C19 C20 Cl1 3.9(8) . . . . ?
C19 C20 C21 C22 1.5(10) . . . . ?
Cl1 C20 C21 C22 -177.7(5) . . . . ?
C20 C21 C22 C23 -2.0(10) . . . . ?
C21 C22 C23 C24 -0.6(10) . . . . ?
C20 C19 C24 C23 -4.4(8) . . . . ?
C18 C19 C24 C23 172.7(5) . . . . ?
C20 C19 C24 S1 176.9(4) . . . . ?
C18 C19 C24 S1 -6.0(6) . . . . ?
C22 C23 C24 C19 3.9(8) . . . . ?
C22 C23 C24 S1 -177.5(5) . . . . ?
C34 C29 C30 C31 1.0(9) . . . . ?
C35 C29 C30 C31 179.2(6) . . . . ?
C29 C30 C31 C32 -1.2(10) . . . . ?
C30 C31 C32 C33 0.9(10) . . . . ?
C31 C32 C33 C34 -0.5(10) . . . . ?
C30 C29 C34 C33 -0.6(9) . . . . ?
C35 C29 C34 C33 -178.7(6) . . . . ?
C32 C33 C34 C29 0.4(10) . . . . ?
C2 C1 P1 C7 158.5(4) . . . . ?
C6 C1 P1 C7 -27.4(5) . . . . ?
C2 C1 P1 C13 -90.9(5) . . . . ?
C6 C1 P1 C13 83.2(5) . . . . ?
C2 C1 P1 Pd1 31.6(5) . . . . ?
C6 C1 P1 Pd1 -154.3(4) . . . . ?
C12 C7 P1 C1 76.2(5) . . . . ?
C8 C7 P1 C1 -104.1(5) . . . . ?
C12 C7 P1 C13 -32.4(5) . . . . ?
C8 C7 P1 C13 147.3(5) . . . . ?
C12 C7 P1 Pd1 -158.6(4) . . . . ?
C8 C7 P1 Pd1 21.1(6) . . . . ?
C18 C13 P1 C1 -168.5(4) . . . . ?
C14 C13 P1 C1 15.2(4) . . . . ?
C18 C13 P1 C7 -55.8(5) . . . . ?
C14 C13 P1 C7 127.9(4) . . . . ?
C18 C13 P1 Pd1 70.7(5) . . . . ?
C14 C13 P1 Pd1 -105.5(4) . . . . ?
C19 C24 S1 C25 -130.2(4) . . . . ?
C23 C24 S1 C25 51.1(5) . . . . ?
C19 C24 S1 Pd1 100.7(4) . . . . ?
C23 C24 S1 Pd1 -77.9(4) . . . . ?
C28 C25 S1 C24 56.0(4) . . . . ?
C27 C25 S1 C24 171.1(4) . . . . ?
C26 C25 S1 C24 -67.7(5) . . . . ?
C28 C25 S1 Pd1 170.4(3) . . . . ?
C27 C25 S1 Pd1 -74.5(4) . . . . ?
C26 C25 S1 Pd1 46.6(5) . . . . ?
C1 P1 Pd1 S1 -138.16(18) . . . . ?
C7 P1 Pd1 S1 98.6(2) . . . . ?
C13 P1 Pd1 S1 -22.81(19) . . . . ?
C1 P1 Pd1 Cl3 47.85(19) . . . . ?
C7 P1 Pd1 Cl3 -75.4(2) . . . . ?
C13 P1 Pd1 Cl3 163.20(19) . . . . ?
C24 S1 Pd1 P1 -59.62(16) . . . . ?
C25 S1 Pd1 P1 -176.87(19) . . . . ?
C24 S1 Pd1 Cl2 128.17(16) . . . . ?
C25 S1 Pd1 Cl2 10.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.175
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/toluene (1:4)'
