# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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.
#
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#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_096COA12

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H40 Br2 P2 Pd'
_chemical_formula_sum            'C48 H40 Br2 P2 Pd'
_chemical_formula_weight         944.96

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'
Br Br -0.2901 2.4595 '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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.5105(12)
_cell_length_b                   14.3683(15)
_cell_length_c                   25.090(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4149.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.28

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.088
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_max          0.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   '(Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 0.661
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33830
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7591
_reflns_number_gt                6618
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 7.34A (Bruker, 2006)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'

_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)+(0.0261P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_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   0.016(6)
_refine_ls_number_reflns         7591
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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
Pd1 Pd 0.66762(2) 0.841546(19) 0.338892(10) 0.03741(8) Uani 1 1 d . . .
Br1 Br 0.73178(4) 0.82522(3) 0.244501(16) 0.06726(14) Uani 1 1 d . . .
Br2 Br 0.81580(3) 0.73209(3) 0.374916(18) 0.05838(12) Uani 1 1 d . . .
P1 P 0.58320(8) 0.97844(6) 0.31948(4) 0.0351(2) Uani 1 1 d . . .
P2 P 0.56112(8) 0.81867(6) 0.41348(3) 0.0330(2) Uani 1 1 d . . .
C1 C 0.4726(3) 1.0255(2) 0.41623(14) 0.0346(8) Uani 1 1 d . . .
C2 C 0.5606(3) 1.0455(2) 0.38101(14) 0.0358(8) Uani 1 1 d . . .
C3 C 0.6452(4) 1.1144(3) 0.39497(16) 0.0493(10) Uani 1 1 d . . .
H3 H 0.7047 1.1282 0.3712 0.059 Uiso 1 1 calc R . .
C4 C 0.6398(4) 1.1595(3) 0.44222(15) 0.0537(10) Uani 1 1 d . . .
H4 H 0.6970 1.2027 0.4508 0.064 Uiso 1 1 calc R . .
C5 C 0.5396(5) 1.1901(3) 0.52771(18) 0.0672(13) Uani 1 1 d . . .
H5 H 0.5955 1.2344 0.5363 0.081 Uiso 1 1 calc R . .
C6 C 0.4536(5) 1.1741(3) 0.56224(18) 0.0720(14) Uani 1 1 d . . .
H6 H 0.4486 1.2082 0.5937 0.086 Uiso 1 1 calc R . .
C7 C 0.3715(4) 1.1060(3) 0.55072(16) 0.0615(12) Uani 1 1 d . . .
H7 H 0.3122 1.0938 0.5749 0.074 Uiso 1 1 calc R . .
C8 C 0.3769(4) 1.0567(3) 0.50407(14) 0.0493(10) Uani 1 1 d . . .
H8 H 0.3216 1.0110 0.4973 0.059 Uiso 1 1 calc R . .
C9 C 0.4647(3) 1.0739(2) 0.46614(14) 0.0390(8) Uani 1 1 d . . .
C10 C 0.5493(4) 1.1423(2) 0.47861(15) 0.0469(10) Uani 1 1 d . . .
C11 C 0.3830(3) 0.9527(2) 0.40526(13) 0.0362(8) Uani 1 1 d . . .
C12 C 0.4097(3) 0.8582(2) 0.40741(13) 0.0346(8) Uani 1 1 d . . .
C13 C 0.3192(3) 0.7917(2) 0.40376(13) 0.0399(8) Uani 1 1 d . . .
H13 H 0.3370 0.7286 0.4052 0.048 Uiso 1 1 calc R . .
C14 C 0.2070(3) 0.8190(3) 0.39820(14) 0.0451(9) Uani 1 1 d . . .
H14 H 0.1488 0.7741 0.3968 0.054 Uiso 1 1 calc R . .
C15 C 0.0591(3) 0.9422(3) 0.38963(15) 0.0550(11) Uani 1 1 d . . .
H15 H -0.0001 0.8982 0.3879 0.066 Uiso 1 1 calc R . .
C16 C 0.0334(4) 1.0334(4) 0.38739(16) 0.0664(14) Uani 1 1 d . . .
H16 H -0.0440 1.0518 0.3853 0.080 Uiso 1 1 calc R . .
C17 C 0.1193(4) 1.1003(3) 0.38817(17) 0.0598(12) Uani 1 1 d . . .
H17 H 0.0994 1.1627 0.3850 0.072 Uiso 1 1 calc R . .
C18 C 0.2324(4) 1.0760(3) 0.39357(14) 0.0479(10) Uani 1 1 d . . .
H18 H 0.2891 1.1221 0.3947 0.057 Uiso 1 1 calc R . .
C19 C 0.2655(3) 0.9811(3) 0.39757(13) 0.0380(8) Uani 1 1 d . . .
C20 C 0.1768(3) 0.9129(3) 0.39461(13) 0.0428(9) Uani 1 1 d . . .
C21 C 0.4492(3) 0.9816(2) 0.28259(13) 0.0355(8) Uani 1 1 d . . .
C22 C 0.4152(3) 0.9032(3) 0.25410(15) 0.0445(9) Uani 1 1 d . . .
H22 H 0.4604 0.8496 0.2549 0.053 Uiso 1 1 calc R . .
C23 C 0.3132(4) 0.9054(3) 0.22433(15) 0.0536(11) Uani 1 1 d . . .
H23 H 0.2915 0.8531 0.2049 0.064 Uiso 1 1 calc R . .
C24 C 0.2439(4) 0.9834(3) 0.22304(16) 0.0517(10) Uani 1 1 d . . .
C25 C 0.2792(3) 1.0616(3) 0.25115(15) 0.0465(9) Uani 1 1 d . . .
H25 H 0.2345 1.1155 0.2500 0.056 Uiso 1 1 calc R . .
C26 C 0.3792(3) 1.0600(3) 0.28057(14) 0.0414(9) Uani 1 1 d . . .
H26 H 0.4008 1.1128 0.2996 0.050 Uiso 1 1 calc R . .
C27 C 0.1326(4) 0.9848(4) 0.1911(2) 0.0803(15) Uani 1 1 d . . .
H27A H 0.1405 1.0274 0.1619 0.120 Uiso 1 1 calc R . .
H27B H 0.0696 1.0044 0.2136 0.120 Uiso 1 1 calc R . .
H27C H 0.1169 0.9236 0.1777 0.120 Uiso 1 1 calc R . .
C28 C 0.6876(3) 1.0508(2) 0.28368(13) 0.0372(8) Uani 1 1 d . . .
C29 C 0.8036(3) 1.0387(3) 0.29276(15) 0.0508(10) Uani 1 1 d . . .
H29 H 0.8285 0.9871 0.3120 0.061 Uiso 1 1 calc R . .
C30 C 0.8852(4) 1.1019(3) 0.27392(16) 0.0564(11) Uani 1 1 d . . .
H30 H 0.9634 1.0934 0.2819 0.068 Uiso 1 1 calc R . .
C31 C 0.8511(3) 1.1776(3) 0.24332(14) 0.0494(10) Uani 1 1 d . . .
C32 C 0.7340(3) 1.1857(3) 0.23133(14) 0.0498(10) Uani 1 1 d . . .
H32 H 0.7097 1.2337 0.2091 0.060 Uiso 1 1 calc R . .
C33 C 0.6521(3) 1.1244(2) 0.25157(14) 0.0417(9) Uani 1 1 d . . .
H33 H 0.5738 1.1325 0.2437 0.050 Uiso 1 1 calc R . .
C34 C 0.9384(4) 1.2479(4) 0.22383(19) 0.0772(15) Uani 1 1 d . . .
H34A H 0.9927 1.2615 0.2518 0.116 Uiso 1 1 calc R . .
H34B H 0.8989 1.3040 0.2136 0.116 Uiso 1 1 calc R . .
H34C H 0.9793 1.2230 0.1937 0.116 Uiso 1 1 calc R . .
C35 C 0.6079(3) 0.8654(2) 0.47713(13) 0.0351(8) Uani 1 1 d . . .
C36 C 0.5328(3) 0.8633(2) 0.52056(14) 0.0420(9) Uani 1 1 d . . .
H36 H 0.4613 0.8337 0.5177 0.050 Uiso 1 1 calc R . .
C37 C 0.5643(3) 0.9050(3) 0.56760(15) 0.0463(9) Uani 1 1 d . . .
H37 H 0.5145 0.9015 0.5967 0.056 Uiso 1 1 calc R . .
C38 C 0.6688(4) 0.9524(3) 0.57274(14) 0.0472(9) Uani 1 1 d . . .
C39 C 0.7432(4) 0.9527(3) 0.52950(16) 0.0539(11) Uani 1 1 d . . .
H39 H 0.8146 0.9825 0.5323 0.065 Uiso 1 1 calc R . .
C40 C 0.7136(3) 0.9094(3) 0.48225(15) 0.0448(9) Uani 1 1 d . . .
H40 H 0.7653 0.9100 0.4538 0.054 Uiso 1 1 calc R . .
C41 C 0.6983(4) 1.0023(3) 0.62397(18) 0.0691(13) Uani 1 1 d . . .
H41A H 0.6808 0.9627 0.6537 0.104 Uiso 1 1 calc R . .
H41B H 0.6533 1.0584 0.6265 0.104 Uiso 1 1 calc R . .
H41C H 0.7795 1.0176 0.6243 0.104 Uiso 1 1 calc R . .
C42 C 0.5500(3) 0.6927(2) 0.41869(13) 0.0351(8) Uani 1 1 d . . .
C43 C 0.5713(3) 0.6440(3) 0.46532(15) 0.0452(9) Uani 1 1 d . . .
H43 H 0.5888 0.6757 0.4966 0.054 Uiso 1 1 calc R . .
C44 C 0.5661(4) 0.5466(3) 0.46496(18) 0.0536(11) Uani 1 1 d . . .
H44 H 0.5808 0.5140 0.4963 0.064 Uiso 1 1 calc R . .
C45 C 0.5396(4) 0.4983(3) 0.41928(18) 0.0513(11) Uani 1 1 d . . .
C46 C 0.5202(4) 0.5478(3) 0.37278(17) 0.0516(10) Uani 1 1 d . . .
H46 H 0.5030 0.5159 0.3415 0.062 Uiso 1 1 calc R . .
C47 C 0.5259(3) 0.6440(3) 0.37202(15) 0.0466(9) Uani 1 1 d . . .
H47 H 0.5136 0.6761 0.3403 0.056 Uiso 1 1 calc R . .
C48 C 0.5304(5) 0.3930(3) 0.4197(2) 0.0814(16) Uani 1 1 d . . .
H48A H 0.5607 0.3694 0.4527 0.122 Uiso 1 1 calc R . .
H48B H 0.5742 0.3678 0.3905 0.122 Uiso 1 1 calc R . .
H48C H 0.4504 0.3751 0.4162 0.122 Uiso 1 1 calc R . .


_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 P1 2.2473(10) . ?
Pd1 P2 2.2613(9) . ?
Pd1 Br2 2.4898(5) . ?
Pd1 Br1 2.4918(5) . ?
P1 C21 1.799(4) . ?
P1 C28 1.825(4) . ?
P1 C2 1.838(4) . ?
P2 C35 1.814(4) . ?
P2 C42 1.820(3) . ?
P2 C12 1.840(4) . ?
C1 C2 1.375(5) . ?
C1 C9 1.436(5) . ?
C1 C11 1.494(5) . ?
C2 C3 1.432(5) . ?
C3 C4 1.353(5) . ?
C4 C10 1.408(5) . ?
C5 C6 1.336(6) . ?
C5 C10 1.414(5) . ?
C6 C7 1.391(6) . ?
C7 C8 1.369(5) . ?
C8 C9 1.410(5) . ?
C9 C10 1.418(5) . ?
C11 C12 1.393(5) . ?
C11 C19 1.427(5) . ?
C12 C13 1.416(5) . ?
C13 C14 1.358(5) . ?
C14 C20 1.397(5) . ?
C15 C16 1.345(6) . ?
C15 C20 1.424(6) . ?
C16 C17 1.379(7) . ?
C17 C18 1.354(5) . ?
C18 C19 1.419(5) . ?
C19 C20 1.417(5) . ?
C21 C26 1.386(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.391(5) . ?
C23 C24 1.377(6) . ?
C24 C25 1.387(5) . ?
C24 C27 1.511(6) . ?
C25 C26 1.368(5) . ?
C28 C29 1.366(5) . ?
C28 C33 1.390(5) . ?
C29 C30 1.389(6) . ?
C30 C31 1.388(5) . ?
C31 C32 1.386(5) . ?
C31 C34 1.507(5) . ?
C32 C33 1.387(5) . ?
C35 C40 1.377(5) . ?
C35 C36 1.391(5) . ?
C36 C37 1.372(5) . ?
C37 C38 1.388(6) . ?
C38 C39 1.382(6) . ?
C38 C41 1.510(5) . ?
C39 C40 1.381(5) . ?
C42 C43 1.385(5) . ?
C42 C47 1.392(5) . ?
C43 C44 1.400(5) . ?
C44 C45 1.374(6) . ?
C45 C46 1.384(6) . ?
C45 C48 1.518(5) . ?
C46 C47 1.383(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 94.14(3) . . ?
P1 Pd1 Br2 158.08(3) . . ?
P2 Pd1 Br2 88.80(3) . . ?
P1 Pd1 Br1 90.27(3) . . ?
P2 Pd1 Br1 159.00(3) . . ?
Br2 Pd1 Br1 94.733(17) . . ?
C21 P1 C28 107.26(16) . . ?
C21 P1 C2 107.31(16) . . ?
C28 P1 C2 101.98(16) . . ?
C21 P1 Pd1 120.27(12) . . ?
C28 P1 Pd1 108.71(12) . . ?
C2 P1 Pd1 109.77(11) . . ?
C35 P2 C42 109.02(16) . . ?
C35 P2 C12 103.88(15) . . ?
C42 P2 C12 104.28(16) . . ?
C35 P2 Pd1 120.92(12) . . ?
C42 P2 Pd1 104.01(11) . . ?
C12 P2 Pd1 113.59(11) . . ?
C2 C1 C9 120.4(3) . . ?
C2 C1 C11 122.5(3) . . ?
C9 C1 C11 117.1(3) . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 P1 122.3(3) . . ?
C3 C2 P1 118.1(3) . . ?
C4 C3 C2 121.0(4) . . ?
C3 C4 C10 121.2(4) . . ?
C6 C5 C10 122.7(4) . . ?
C5 C6 C7 119.3(4) . . ?
C8 C7 C6 120.7(4) . . ?
C7 C8 C9 121.3(4) . . ?
C8 C9 C10 117.7(3) . . ?
C8 C9 C1 123.3(3) . . ?
C10 C9 C1 119.0(3) . . ?
C4 C10 C5 122.5(4) . . ?
C4 C10 C9 119.1(3) . . ?
C5 C10 C9 118.3(4) . . ?
C12 C11 C19 119.5(3) . . ?
C12 C11 C1 121.6(3) . . ?
C19 C11 C1 118.6(3) . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 P2 120.8(3) . . ?
C13 C12 P2 119.6(3) . . ?
C14 C13 C12 120.8(3) . . ?
C13 C14 C20 121.5(3) . . ?
C16 C15 C20 120.0(4) . . ?
C15 C16 C17 121.3(4) . . ?
C18 C17 C16 120.8(4) . . ?
C17 C18 C19 120.8(4) . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 C11 119.5(3) . . ?
C18 C19 C11 122.6(3) . . ?
C14 C20 C19 119.1(3) . . ?
C14 C20 C15 121.8(4) . . ?
C19 C20 C15 119.1(4) . . ?
C26 C21 C22 118.4(3) . . ?
C26 C21 P1 122.5(3) . . ?
C22 C21 P1 119.1(3) . . ?
C21 C22 C23 119.7(4) . . ?
C24 C23 C22 121.3(4) . . ?
C23 C24 C25 118.6(4) . . ?
C23 C24 C27 121.0(4) . . ?
C25 C24 C27 120.5(4) . . ?
C26 C25 C24 120.5(4) . . ?
C25 C26 C21 121.5(4) . . ?
C29 C28 C33 118.7(3) . . ?
C29 C28 P1 119.3(3) . . ?
C33 C28 P1 121.7(3) . . ?
C28 C29 C30 121.4(4) . . ?
C31 C30 C29 120.6(4) . . ?
C32 C31 C30 117.5(4) . . ?
C32 C31 C34 121.5(4) . . ?
C30 C31 C34 121.1(4) . . ?
C31 C32 C33 121.9(4) . . ?
C32 C33 C28 119.7(3) . . ?
C40 C35 C36 119.1(3) . . ?
C40 C35 P2 121.0(3) . . ?
C36 C35 P2 119.8(3) . . ?
C37 C36 C35 120.0(4) . . ?
C36 C37 C38 121.5(4) . . ?
C39 C38 C37 117.7(4) . . ?
C39 C38 C41 121.8(4) . . ?
C37 C38 C41 120.4(4) . . ?
C40 C39 C38 121.3(4) . . ?
C35 C40 C39 120.3(4) . . ?
C43 C42 C47 119.5(3) . . ?
C43 C42 P2 123.4(3) . . ?
C47 C42 P2 117.0(3) . . ?
C42 C43 C44 119.5(4) . . ?
C45 C44 C43 121.3(4) . . ?
C44 C45 C46 118.7(4) . . ?
C44 C45 C48 120.9(4) . . ?
C46 C45 C48 120.5(4) . . ?
C47 C46 C45 121.1(4) . . ?
C46 C47 C42 120.0(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 980411'
#######################################################################
#
#                 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_103COA12

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C44 H40 Br2 P2 Pd), C3 H6 O'
_chemical_formula_sum            'C91 H86 Br4 O P4 Pd2'
_chemical_formula_weight         1851.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   12.1698(11)
_cell_length_b                   12.3293(12)
_cell_length_c                   26.720(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.314(2)
_cell_angle_gamma                90.00
_cell_volume                     3967.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.98

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.142
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_max          0.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4429
_exptl_absorpt_correction_T_max  0.7013
_exptl_absorpt_process_details   '(Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker Smart Apex CCD diffractometer 01-670-01'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 0.661
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            32469
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.38
_reflns_number_total             14140
_reflns_number_gt                10728
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 7.34A (Bruker, 2006)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'

_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)+(0.0267P)²] 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   0.014(6)
_refine_ls_number_reflns         14140
_refine_ls_number_parameters     997
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.44611(4) 0.55167(4) 0.108315(16) 0.03766(12) Uani 1 1 d . . .
Br1 Br 0.45443(6) 0.75130(5) 0.09410(3) 0.05507(19) Uani 1 1 d . . .
Br2 Br 0.64875(6) 0.52794(6) 0.10812(3) 0.0596(2) Uani 1 1 d . . .
P1 P 0.26087(13) 0.55839(14) 0.08448(5) 0.0388(4) Uani 1 1 d . . .
P2 P 0.43743(14) 0.39060(13) 0.14818(6) 0.0380(4) Uani 1 1 d . . .
C101 C 0.1863(4) 0.3463(5) 0.10387(19) 0.0360(13) Uani 1 1 d . . .
C102 C 0.1979(5) 0.4267(5) 0.0673(2) 0.0381(14) Uani 1 1 d . . .
C103 C 0.1735(5) 0.3964(6) 0.0163(2) 0.0441(16) Uani 1 1 d . . .
H101 H 0.1777 0.4478 -0.0088 0.053 Uiso 1 1 calc R . .
C104 C 0.1438(5) 0.2930(6) 0.0032(2) 0.0483(18) Uani 1 1 d . . .
H102 H 0.1290 0.2755 -0.0310 0.058 Uiso 1 1 calc R . .
C105 C 0.1346(5) 0.2125(6) 0.0386(2) 0.0463(16) Uani 1 1 d . A .
C106 C 0.1543(5) 0.2412(5) 0.0899(2) 0.0422(16) Uani 1 1 d . A .
C107 C 0.1447(6) 0.1537(6) 0.1296(2) 0.0540(17) Uani 1 1 d . . .
H103 H 0.2090 0.1597 0.1555 0.065 Uiso 0.615(15) 1 calc PR A 1
H104 H 0.0799 0.1701 0.1455 0.065 Uiso 0.615(15) 1 calc PR A 1
H303 H 0.1191 0.1860 0.1585 0.065 Uiso 0.385(15) 1 d PR A 2
H304 H 0.2167 0.1231 0.1404 0.065 Uiso 0.385(15) 1 d PR A 2
C108 C 0.1359(14) 0.0394(13) 0.1125(4) 0.067(3) Uani 0.615(15) 1 d PDU A 1
H105 H 0.1112 -0.0056 0.1385 0.081 Uiso 0.615(15) 1 calc PR A 1
H106 H 0.2081 0.0135 0.1064 0.081 Uiso 0.615(15) 1 calc PR A 1
C109 C 0.0524(12) 0.0317(15) 0.0635(5) 0.065(4) Uani 0.615(15) 1 d PDU A 1
H107 H -0.0190 0.0610 0.0688 0.078 Uiso 0.615(15) 1 calc PR A 1
H108 H 0.0421 -0.0434 0.0530 0.078 Uiso 0.615(15) 1 calc PR A 1
C308 C 0.065(2) 0.061(2) 0.1086(8) 0.068(4) Uani 0.385(15) 1 d PDU A 2
H305 H 0.0640 0.0042 0.1339 0.081 Uiso 0.385(15) 1 calc PR A 2
H306 H -0.0103 0.0882 0.0999 0.081 Uiso 0.385(15) 1 calc PR A 2
C309 C 0.107(2) 0.015(2) 0.0610(8) 0.068(4) Uani 0.385(15) 1 d PDU A 2
H307 H 0.1834 -0.0096 0.0698 0.081 Uiso 0.385(15) 1 calc PR A 2
H308 H 0.0623 -0.0471 0.0483 0.081 Uiso 0.385(15) 1 calc PR A 2
C110 C 0.1010(6) 0.0987(6) 0.0221(3) 0.060(2) Uani 1 1 d . . .
H109 H 0.1654 0.0610 0.0131 0.072 Uiso 0.615(15) 1 calc PR A 1
H110 H 0.0460 0.1024 -0.0080 0.072 Uiso 0.615(15) 1 calc PR A 1
H309 H 0.1464 0.0763 -0.0026 0.072 Uiso 0.385(15) 1 d PR A 2
H310 H 0.0257 0.1010 0.0055 0.072 Uiso 0.385(15) 1 d PR A 2
C111 C 0.2089(5) 0.3745(5) 0.1596(2) 0.0435(16) Uani 1 1 d . . .
C112 C 0.3174(5) 0.3864(5) 0.1834(2) 0.0404(15) Uani 1 1 d . . .
C113 C 0.3347(6) 0.4078(6) 0.2358(2) 0.0561(19) Uani 1 1 d . . .
H111 H 0.4063 0.4117 0.2534 0.067 Uiso 1 1 calc R . .
C114 C 0.2455(7) 0.4227(6) 0.2603(3) 0.063(2) Uani 1 1 d . . .
H112 H 0.2583 0.4388 0.2946 0.076 Uiso 1 1 calc R . .
C115 C 0.1380(7) 0.4155(6) 0.2372(3) 0.0576(19) Uani 1 1 d . B .
C116 C 0.1171(6) 0.3890(5) 0.1856(2) 0.0478(17) Uani 1 1 d . B .
C117 C 0.0009(6) 0.3772(7) 0.1600(3) 0.060(2) Uani 1 1 d . . .
H113 H -0.0212 0.4446 0.1427 0.073 Uiso 0.684(17) 1 calc PR B 1
H114 H -0.0007 0.3211 0.1345 0.073 Uiso 0.684(17) 1 calc PR B 1
H313 H -0.0116 0.3032 0.1496 0.073 Uiso 0.316(17) 1 d PR B 2
H314 H -0.0095 0.4218 0.1303 0.073 Uiso 0.316(17) 1 d PR B 2
C118 C -0.0810(15) 0.3502(17) 0.1930(6) 0.095(5) Uani 0.684(17) 1 d PDU B 1
H115 H -0.0678 0.2775 0.2063 0.114 Uiso 0.684(17) 1 calc PR B 1
H116 H -0.1552 0.3527 0.1739 0.114 Uiso 0.684(17) 1 calc PR B 1
C119 C -0.0710(9) 0.4339(16) 0.2373(6) 0.102(5) Uani 0.684(17) 1 d PDU B 1
H117 H -0.0896 0.5057 0.2237 0.122 Uiso 0.684(17) 1 calc PR B 1
H118 H -0.1237 0.4154 0.2599 0.122 Uiso 0.684(17) 1 calc PR B 1
C318 C -0.088(4) 0.407(4) 0.1979(14) 0.099(5) Uani 0.316(17) 1 d PDU B 2
H315 H -0.0948 0.4847 0.2001 0.119 Uiso 0.316(17) 1 calc PR B 2
H316 H -0.1601 0.3775 0.1842 0.119 Uiso 0.316(17) 1 calc PR B 2
C319 C -0.052(2) 0.359(3) 0.2517(10) 0.099(5) Uani 0.316(17) 1 d PDU B 2
H317 H -0.1089 0.3663 0.2732 0.119 Uiso 0.316(17) 1 calc PR B 2
H318 H -0.0274 0.2845 0.2509 0.119 Uiso 0.316(17) 1 calc PR B 2
C120 C 0.0426(8) 0.4357(9) 0.2661(3) 0.093(3) Uani 1 1 d D . .
H119 H 0.0459 0.3817 0.2927 0.112 Uiso 0.684(17) 1 calc PR B 1
H120 H 0.0539 0.5060 0.2824 0.112 Uiso 0.684(17) 1 calc PR B 1
H319 H 0.0222 0.5108 0.2624 0.112 Uiso 0.316(17) 1 d PR B 2
H320 H 0.0672 0.4227 0.3013 0.112 Uiso 0.316(17) 1 d PR B 2
C121 C 0.1840(5) 0.6226(5) 0.1294(2) 0.0435(16) Uani 1 1 d . . .
C122 C 0.0683(6) 0.6286(6) 0.1201(2) 0.0516(18) Uani 1 1 d . . .
H121 H 0.0303 0.5987 0.0906 0.062 Uiso 1 1 calc R . .
C123 C 0.0092(6) 0.6786(7) 0.1544(3) 0.068(2) Uani 1 1 d . . .
H122 H -0.0679 0.6813 0.1485 0.081 Uiso 1 1 calc R . .
C124 C 0.0670(7) 0.7238(7) 0.1968(3) 0.079(3) Uani 1 1 d . . .
H123 H 0.0285 0.7579 0.2200 0.095 Uiso 1 1 calc R . .
C125 C 0.1792(7) 0.7199(7) 0.2059(3) 0.075(3) Uani 1 1 d . . .
H124 H 0.2170 0.7528 0.2347 0.090 Uiso 1 1 calc R . .
C126 C 0.2378(6) 0.6673(6) 0.1726(3) 0.0592(19) Uani 1 1 d . . .
H125 H 0.3147 0.6624 0.1797 0.071 Uiso 1 1 calc R . .
C127 C 0.2373(5) 0.6391(5) 0.0262(2) 0.0425(15) Uani 1 1 d . . .
C128 C 0.3022(5) 0.6172(6) -0.0120(2) 0.0518(18) Uani 1 1 d . . .
H126 H 0.3510 0.5588 -0.0087 0.062 Uiso 1 1 calc R . .
C129 C 0.2940(6) 0.6814(7) -0.0539(2) 0.060(2) Uani 1 1 d . . .
H127 H 0.3364 0.6660 -0.0793 0.072 Uiso 1 1 calc R . .
C130 C 0.2227(7) 0.7690(7) -0.0588(3) 0.068(2) Uani 1 1 d . . .
H128 H 0.2182 0.8133 -0.0871 0.081 Uiso 1 1 calc R . .
C131 C 0.1592(7) 0.7906(7) -0.0221(3) 0.070(2) Uani 1 1 d . . .
H129 H 0.1105 0.8491 -0.0260 0.084 Uiso 1 1 calc R . .
C132 C 0.1657(6) 0.7274(6) 0.0204(3) 0.0560(19) Uani 1 1 d . . .
H130 H 0.1223 0.7437 0.0454 0.067 Uiso 1 1 calc R . .
C133 C 0.4353(5) 0.2688(5) 0.1110(2) 0.0396(15) Uani 1 1 d . . .
C134 C 0.4372(5) 0.2762(6) 0.0587(2) 0.0494(17) Uani 1 1 d . . .
H131 H 0.4458 0.3434 0.0440 0.059 Uiso 1 1 calc R . .
C135 C 0.4263(6) 0.1837(7) 0.0289(3) 0.064(2) Uani 1 1 d . . .
H132 H 0.4231 0.1898 -0.0060 0.077 Uiso 1 1 calc R . .
C136 C 0.4203(6) 0.0848(7) 0.0499(3) 0.066(2) Uani 1 1 d . . .
H133 H 0.4168 0.0230 0.0298 0.079 Uiso 1 1 calc R . .
C137 C 0.4195(6) 0.0753(6) 0.1015(3) 0.065(2) Uani 1 1 d . . .
H134 H 0.4152 0.0071 0.1160 0.078 Uiso 1 1 calc R . .
C138 C 0.4250(5) 0.1667(6) 0.1312(2) 0.0497(17) Uani 1 1 d . . .
H135 H 0.4217 0.1597 0.1656 0.060 Uiso 1 1 calc R . .
C139 C 0.5537(5) 0.3827(5) 0.1995(2) 0.0463(16) Uani 1 1 d . . .
C140 C 0.5752(6) 0.4738(6) 0.2296(3) 0.0519(18) Uani 1 1 d . . .
H136 H 0.5413 0.5393 0.2194 0.062 Uiso 1 1 calc R . .
C141 C 0.6470(6) 0.4684(7) 0.2752(3) 0.066(2) Uani 1 1 d . . .
H137 H 0.6582 0.5290 0.2961 0.080 Uiso 1 1 calc R . .
C142 C 0.7002(7) 0.3744(8) 0.2886(3) 0.076(3) Uani 1 1 d . . .
H138 H 0.7468 0.3698 0.3194 0.091 Uiso 1 1 calc R . .
C143 C 0.6863(6) 0.2856(7) 0.2573(3) 0.073(2) Uani 1 1 d . . .
H139 H 0.7274 0.2230 0.2658 0.088 Uiso 1 1 calc R . .
C144 C 0.6118(6) 0.2887(6) 0.2132(3) 0.061(2) Uani 1 1 d . . .
H140 H 0.6007 0.2275 0.1928 0.073 Uiso 1 1 calc R . .
O1 O 0.5195(11) 0.5753(12) 0.3686(4) 0.236(6) Uani 1 1 d . . .
C1 C 0.5517(10) 0.5693(10) 0.4556(5) 0.130(4) Uani 1 1 d . . .
H1A H 0.6262 0.5472 0.4529 0.196 Uiso 1 1 calc R . .
H1B H 0.5218 0.5229 0.4792 0.196 Uiso 1 1 calc R . .
H1C H 0.5520 0.6429 0.4673 0.196 Uiso 1 1 calc R . .
C2 C 0.4841(13) 0.5613(10) 0.4067(4) 0.116(4) Uani 1 1 d . . .
C3 C 0.3643(11) 0.5330(14) 0.4040(4) 0.156(6) Uani 1 1 d . . .
H3A H 0.3248 0.5568 0.3722 0.234 Uiso 1 1 calc R . .
H3B H 0.3343 0.5681 0.4311 0.234 Uiso 1 1 calc R . .
H3C H 0.3567 0.4559 0.4070 0.234 Uiso 1 1 calc R . .
Pd2 Pd 0.19609(4) 0.34290(4) 0.569938(16) 0.04375(13) Uani 1 1 d . . .
Br3 Br 0.12031(8) 0.22423(6) 0.49836(3) 0.0738(3) Uani 1 1 d . . .
Br4 Br 0.36514(9) 0.37325(7) 0.53005(4) 0.0934(3) Uani 1 1 d . . .
P3 P 0.07000(14) 0.27633(13) 0.61699(6) 0.0389(4) Uani 1 1 d . . .
P4 P 0.24982(15) 0.47666(14) 0.62591(6) 0.0424(4) Uani 1 1 d . . .
C201 C 0.1134(5) 0.3886(5) 0.7099(2) 0.0363(14) Uani 1 1 d . . .
C202 C 0.1125(5) 0.2893(5) 0.6855(2) 0.0383(15) Uani 1 1 d . . .
C203 C 0.1559(5) 0.1983(5) 0.7131(2) 0.0430(16) Uani 1 1 d . . .
H201 H 0.1520 0.1302 0.6980 0.052 Uiso 1 1 calc R . .
C204 C 0.2047(5) 0.2104(5) 0.7631(2) 0.0444(16) Uani 1 1 d . . .
H202 H 0.2359 0.1504 0.7809 0.053 Uiso 1 1 calc R . .
C205 C 0.2077(5) 0.3092(5) 0.7868(2) 0.0405(15) Uani 1 1 d . C .
C206 C 0.1617(5) 0.4000(5) 0.7610(2) 0.0423(15) Uani 1 1 d . C .
C207 C 0.1631(7) 0.5094(6) 0.7874(2) 0.063(2) Uani 1 1 d . . .
H203 H 0.1854 0.5639 0.7646 0.075 Uiso 0.718(19) 1 calc PR C 1
H204 H 0.0878 0.5262 0.7926 0.075 Uiso 0.718(19) 1 calc PR C 1
H403 H 0.0982 0.5498 0.7737 0.075 Uiso 0.282(19) 1 d PR C 2
H404 H 0.2274 0.5497 0.7813 0.075 Uiso 0.282(19) 1 d PR C 2
C208 C 0.2358(17) 0.5198(9) 0.8365(4) 0.083(4) Uani 0.718(19) 1 d PDU C 1
H205 H 0.2143 0.5829 0.8544 0.099 Uiso 0.718(19) 1 calc PR C 1
H206 H 0.3123 0.5293 0.8309 0.099 Uiso 0.718(19) 1 calc PR C 1
C209 C 0.2257(16) 0.4161(9) 0.8687(6) 0.080(4) Uani 0.718(19) 1 d PDU C 1
H207 H 0.2703 0.4238 0.9016 0.096 Uiso 0.718(19) 1 calc PR C 1
H208 H 0.1490 0.4054 0.8736 0.096 Uiso 0.718(19) 1 calc PR C 1
C408 C 0.166(3) 0.494(3) 0.8454(13) 0.080(5) Uani 0.282(19) 1 d PDU C 2
H405 H 0.1710 0.5646 0.8620 0.096 Uiso 0.282(19) 1 calc PR C 2
H406 H 0.0993 0.4584 0.8523 0.096 Uiso 0.282(19) 1 calc PR C 2
C409 C 0.270(3) 0.425(3) 0.8656(19) 0.082(5) Uani 0.282(19) 1 d PDU C 2
H407 H 0.3364 0.4627 0.8595 0.099 Uiso 0.282(19) 1 calc PR C 2
H408 H 0.2732 0.4153 0.9018 0.099 Uiso 0.282(19) 1 calc PR C 2
C210 C 0.2652(6) 0.3204(6) 0.8413(2) 0.059(2) Uani 1 1 d D . .
H209 H 0.2526 0.2548 0.8597 0.071 Uiso 0.718(19) 1 calc PR C 1
H210 H 0.3445 0.3272 0.8412 0.071 Uiso 0.718(19) 1 calc PR C 1
H409 H 0.3403 0.2956 0.8425 0.071 Uiso 0.282(19) 1 d PR C 2
H410 H 0.2291 0.2718 0.8618 0.071 Uiso 0.282(19) 1 d PR C 2
C211 C 0.0669(5) 0.4881(5) 0.6818(2) 0.0370(15) Uani 1 1 d . . .
C212 C 0.1311(5) 0.5414(5) 0.6493(2) 0.0419(14) Uani 1 1 d . . .
C213 C 0.0919(6) 0.6394(5) 0.6285(2) 0.0498(17) Uani 1 1 d . . .
H211 H 0.1348 0.6788 0.6088 0.060 Uiso 1 1 calc R . .
C214 C -0.0095(6) 0.6795(6) 0.6365(2) 0.057(2) Uani 1 1 d . . .
H212 H -0.0341 0.7447 0.6214 0.068 Uiso 1 1 calc R . .
C215 C -0.0764(6) 0.6259(5) 0.6665(2) 0.0488(17) Uani 1 1 d . D .
C216 C -0.0363(5) 0.5295(5) 0.6904(2) 0.0408(15) Uani 1 1 d . D .
C217 C -0.1033(6) 0.4714(6) 0.7264(2) 0.0551(18) Uani 1 1 d . . .
H213 H -0.1040 0.3945 0.7187 0.066 Uiso 0.667(17) 1 calc PR D 1
H214 H -0.0650 0.4803 0.7606 0.066 Uiso 0.667(17) 1 calc PR D 1
H413 H -0.0548 0.4479 0.7560 0.066 Uiso 0.333(17) 1 d PR D 2
H414 H -0.1388 0.4088 0.7100 0.066 Uiso 0.333(17) 1 d PR D 2
C218 C -0.2208(14) 0.5083(9) 0.7252(7) 0.070(4) Uani 0.667(17) 1 d PDU D 1
H215 H -0.2473 0.4866 0.7563 0.084 Uiso 0.667(17) 1 calc PR D 1
H216 H -0.2674 0.4739 0.6972 0.084 Uiso 0.667(17) 1 calc PR D 1
C219 C -0.2295(13) 0.6331(9) 0.7195(6) 0.073(4) Uani 0.667(17) 1 d PDU D 1
H217 H -0.3060 0.6554 0.7194 0.087 Uiso 0.667(17) 1 calc PR D 1
H218 H -0.1844 0.6676 0.7479 0.087 Uiso 0.667(17) 1 calc PR D 1
C418 C -0.194(2) 0.548(3) 0.7415(9) 0.067(4) Uani 0.333(17) 1 d PDU D 2
H415 H -0.2389 0.5087 0.7623 0.081 Uiso 0.333(17) 1 calc PR D 2
H416 H -0.1578 0.6072 0.7618 0.081 Uiso 0.333(17) 1 calc PR D 2
C419 C -0.270(2) 0.597(3) 0.6955(10) 0.073(4) Uani 0.333(17) 1 d PDU D 2
H417 H -0.3010 0.5400 0.6725 0.088 Uiso 0.333(17) 1 calc PR D 2
H418 H -0.3296 0.6387 0.7061 0.088 Uiso 0.333(17) 1 calc PR D 2
C220 C -0.1908(6) 0.6683(7) 0.6710(3) 0.068(2) Uani 1 1 d . . .
H219 H -0.1900 0.7469 0.6696 0.081 Uiso 0.667(17) 1 calc PR D 1
H220 H -0.2429 0.6425 0.6426 0.081 Uiso 0.667(17) 1 calc PR D 1
H419 H -0.2261 0.6875 0.6377 0.081 Uiso 0.333(17) 1 d PR D 2
H420 H -0.1819 0.7340 0.6905 0.081 Uiso 0.333(17) 1 d PR D 2
C221 C -0.0703(5) 0.3284(5) 0.6035(2) 0.0444(16) Uani 1 1 d . . .
C222 C -0.1555(7) 0.2897(6) 0.6275(3) 0.059(2) Uani 1 1 d . . .
H221 H -0.1405 0.2360 0.6520 0.071 Uiso 1 1 calc R . .
C223 C -0.2629(7) 0.3293(8) 0.6160(3) 0.072(2) Uani 1 1 d . . .
H222 H -0.3198 0.3018 0.6321 0.087 Uiso 1 1 calc R . .
C224 C -0.2838(8) 0.4110(8) 0.5799(4) 0.080(3) Uani 1 1 d . . .
H223 H -0.3553 0.4386 0.5718 0.096 Uiso 1 1 calc R . .
C225 C -0.1995(7) 0.4513(7) 0.5562(3) 0.065(2) Uani 1 1 d . . .
H224 H -0.2138 0.5071 0.5327 0.078 Uiso 1 1 calc R . .
C226 C -0.0949(6) 0.4095(6) 0.5670(2) 0.0515(18) Uani 1 1 d . . .
H225 H -0.0390 0.4354 0.5498 0.062 Uiso 1 1 calc R . .
C227 C 0.0649(6) 0.1317(5) 0.6046(2) 0.0438(16) Uani 1 1 d . . .
C228 C 0.1638(6) 0.0759(5) 0.6055(2) 0.0503(17) Uani 1 1 d . . .
H226 H 0.2302 0.1107 0.6176 0.060 Uiso 1 1 calc R . .
C229 C 0.1666(8) -0.0299(6) 0.5889(3) 0.060(2) Uani 1 1 d . . .
H227 H 0.2339 -0.0660 0.5897 0.072 Uiso 1 1 calc R . .
C230 C 0.0685(8) -0.0811(6) 0.5712(3) 0.066(2) Uani 1 1 d . . .
H228 H 0.0698 -0.1523 0.5598 0.079 Uiso 1 1 calc R . .
C231 C -0.0303(8) -0.0296(6) 0.5700(3) 0.065(2) Uani 1 1 d . . .
H229 H -0.0962 -0.0651 0.5579 0.078 Uiso 1 1 calc R . .
C232 C -0.0324(6) 0.0771(6) 0.5871(3) 0.0559(19) Uani 1 1 d . . .
H230 H -0.1002 0.1121 0.5867 0.067 Uiso 1 1 calc R . .
C233 C 0.3128(6) 0.5876(5) 0.5947(3) 0.0567(19) Uani 1 1 d . . .
C234 C 0.2573(7) 0.6237(6) 0.5481(3) 0.066(2) Uani 1 1 d . . .
H231 H 0.1907 0.5915 0.5342 0.080 Uiso 1 1 calc R . .
C235 C 0.3015(10) 0.7075(7) 0.5226(4) 0.096(3) Uani 1 1 d . . .
H232 H 0.2635 0.7335 0.4922 0.115 Uiso 1 1 calc R . .
C236 C 0.3991(13) 0.7502(9) 0.5421(6) 0.122(5) Uani 1 1 d . . .
H233 H 0.4281 0.8067 0.5250 0.146 Uiso 1 1 calc R . .
C237 C 0.4583(11) 0.7134(10) 0.5868(6) 0.130(5) Uani 1 1 d . . .
H234 H 0.5272 0.7434 0.5988 0.157 Uiso 1 1 calc R . .
C238 C 0.4150(8) 0.6315(8) 0.6139(4) 0.089(3) Uani 1 1 d . . .
H235 H 0.4539 0.6067 0.6443 0.107 Uiso 1 1 calc R . .
C239 C 0.3524(5) 0.4314(5) 0.6779(2) 0.0430(16) Uani 1 1 d . . .
C240 C 0.4017(6) 0.3311(6) 0.6754(3) 0.0577(18) Uani 1 1 d . . .
H236 H 0.3812 0.2869 0.6474 0.069 Uiso 1 1 calc R . .
C241 C 0.4810(7) 0.2959(7) 0.7140(3) 0.075(2) Uani 1 1 d . . .
H237 H 0.5126 0.2277 0.7121 0.090 Uiso 1 1 calc R . .
C242 C 0.5135(6) 0.3600(8) 0.7548(3) 0.074(2) Uani 1 1 d . . .
H238 H 0.5669 0.3355 0.7808 0.089 Uiso 1 1 calc R . .
C243 C 0.4679(7) 0.4596(9) 0.7575(3) 0.084(3) Uani 1 1 d . . .
H239 H 0.4912 0.5041 0.7851 0.101 Uiso 1 1 calc R . .
C244 C 0.3873(7) 0.4952(7) 0.7197(3) 0.071(2) Uani 1 1 d . . .
H240 H 0.3558 0.5633 0.7222 0.085 Uiso 1 1 calc R . .


_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 P1 2.2536(16) . ?
Pd1 P2 2.2632(17) . ?
Pd1 Br2 2.4842(8) . ?
Pd1 Br1 2.4948(8) . ?
P1 C121 1.808(6) . ?
P1 C102 1.825(6) . ?
P1 C127 1.835(6) . ?
P2 C133 1.798(6) . ?
P2 C139 1.824(6) . ?
P2 C112 1.850(6) . ?
C101 C106 1.389(9) . ?
C101 C102 1.413(8) . ?
C101 C111 1.515(8) . ?
C102 C103 1.402(8) . ?
C103 C104 1.357(9) . ?
C104 C105 1.387(9) . ?
C105 C106 1.403(8) . ?
C105 C110 1.510(9) . ?
C106 C107 1.529(9) . ?
C107 C108 1.481(16) . ?
C107 C308 1.56(2) . ?
C108 C109 1.541(9) . ?
C109 C110 1.564(19) . ?
C308 C309 1.548(10) . ?
C309 C110 1.46(3) . ?
C111 C112 1.389(9) . ?
C111 C116 1.411(9) . ?
C112 C113 1.410(8) . ?
C113 C114 1.357(10) . ?
C114 C115 1.366(10) . ?
C115 C116 1.404(10) . ?
C115 C120 1.505(10) . ?
C116 C117 1.486(9) . ?
C117 C118 1.461(19) . ?
C117 C318 1.62(4) . ?
C118 C119 1.562(10) . ?
C119 C120 1.482(9) . ?
C318 C319 1.554(10) . ?
C319 C120 1.490(10) . ?
C121 C126 1.357(9) . ?
C121 C122 1.396(9) . ?
C122 C123 1.387(9) . ?
C123 C124 1.364(11) . ?
C124 C125 1.353(11) . ?
C125 C126 1.381(10) . ?
C127 C132 1.390(9) . ?
C127 C128 1.405(9) . ?
C128 C129 1.364(9) . ?
C129 C130 1.379(11) . ?
C130 C131 1.359(11) . ?
C131 C132 1.371(10) . ?
C133 C138 1.383(9) . ?
C133 C134 1.405(8) . ?
C134 C135 1.387(10) . ?
C135 C136 1.349(11) . ?
C136 C137 1.384(11) . ?
C137 C138 1.375(10) . ?
C139 C144 1.379(9) . ?
C139 C140 1.385(9) . ?
C140 C141 1.393(10) . ?
C141 C142 1.351(11) . ?
C142 C143 1.374(11) . ?
C143 C144 1.379(9) . ?
O1 C2 1.175(11) . ?
C1 C2 1.442(15) . ?
C2 C3 1.490(16) . ?
Pd2 P4 2.2586(18) . ?
Pd2 P3 2.2731(17) . ?
Pd2 Br3 2.4778(9) . ?
Pd2 Br4 2.4784(10) . ?
P3 C221 1.811(7) . ?
P3 C227 1.813(6) . ?
P3 C202 1.835(6) . ?
P4 C239 1.816(7) . ?
P4 C233 1.826(7) . ?
P4 C212 1.838(6) . ?
C201 C202 1.386(8) . ?
C201 C206 1.414(8) . ?
C201 C211 1.505(8) . ?
C202 C203 1.404(8) . ?
C203 C204 1.391(8) . ?
C204 C205 1.370(9) . ?
C205 C206 1.390(8) . ?
C205 C210 1.528(8) . ?
C206 C207 1.520(9) . ?
C207 C208 1.479(14) . ?
C207 C408 1.56(4) . ?
C208 C209 1.556(10) . ?
C209 C210 1.502(9) . ?
C408 C409 1.552(11) . ?
C409 C210 1.44(4) . ?
C211 C216 1.405(8) . ?
C211 C212 1.411(8) . ?
C212 C213 1.385(9) . ?
C213 C214 1.374(9) . ?
C214 C215 1.388(9) . ?
C215 C216 1.403(8) . ?
C215 C220 1.509(9) . ?
C216 C217 1.527(9) . ?
C217 C218 1.497(17) . ?
C217 C418 1.55(3) . ?
C218 C219 1.548(9) . ?
C219 C220 1.504(15) . ?
C418 C419 1.548(10) . ?
C419 C220 1.52(3) . ?
C221 C222 1.381(9) . ?
C221 C226 1.398(9) . ?
C222 C223 1.388(11) . ?
C223 C224 1.393(12) . ?
C224 C225 1.375(11) . ?
C225 C226 1.366(10) . ?
C227 C228 1.383(9) . ?
C227 C232 1.384(9) . ?
C228 C229 1.380(9) . ?
C229 C230 1.373(11) . ?
C230 C231 1.357(11) . ?
C231 C232 1.394(10) . ?
C233 C238 1.386(11) . ?
C233 C234 1.402(10) . ?
C234 C235 1.388(10) . ?
C235 C236 1.335(16) . ?
C236 C237 1.380(16) . ?
C237 C238 1.389(14) . ?
C239 C240 1.380(9) . ?
C239 C244 1.381(10) . ?
C240 C241 1.377(10) . ?
C241 C242 1.359(11) . ?
C242 C243 1.353(12) . ?
C243 C244 1.375(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 93.00(6) . . ?
P1 Pd1 Br2 163.04(4) . . ?
P2 Pd1 Br2 90.66(5) . . ?
P1 Pd1 Br1 88.95(5) . . ?
P2 Pd1 Br1 160.57(5) . . ?
Br2 Pd1 Br1 93.08(3) . . ?
C121 P1 C102 108.5(3) . . ?
C121 P1 C127 107.1(3) . . ?
C102 P1 C127 105.1(3) . . ?
C121 P1 Pd1 114.9(2) . . ?
C102 P1 Pd1 113.9(2) . . ?
C127 P1 Pd1 106.7(2) . . ?
C133 P2 C139 108.5(3) . . ?
C133 P2 C112 107.9(3) . . ?
C139 P2 C112 101.5(3) . . ?
C133 P2 Pd1 118.1(2) . . ?
C139 P2 Pd1 108.5(2) . . ?
C112 P2 Pd1 111.0(2) . . ?
C106 C101 C102 121.4(5) . . ?
C106 C101 C111 118.8(5) . . ?
C102 C101 C111 119.8(5) . . ?
C103 C102 C101 117.2(6) . . ?
C103 C102 P1 120.2(5) . . ?
C101 C102 P1 122.0(4) . . ?
C104 C103 C102 120.8(6) . . ?
C103 C104 C105 122.7(6) . . ?
C104 C105 C106 117.8(6) . . ?
C104 C105 C110 120.8(6) . . ?
C106 C105 C110 121.4(6) . . ?
C101 C106 C105 120.0(6) . . ?
C101 C106 C107 121.3(5) . . ?
C105 C106 C107 118.7(6) . . ?
C108 C107 C106 117.8(7) . . ?
C106 C107 C308 112.2(10) . . ?
C107 C108 C109 109.3(14) . . ?
C108 C109 C110 107.3(12) . . ?
C309 C308 C107 107(2) . . ?
C110 C309 C308 110(2) . . ?
C309 C110 C105 117.8(11) . . ?
C105 C110 C109 113.5(8) . . ?
C112 C111 C116 121.9(6) . . ?
C112 C111 C101 120.1(5) . . ?
C116 C111 C101 118.0(6) . . ?
C111 C112 C113 118.1(6) . . ?
C111 C112 P2 122.5(4) . . ?
C113 C112 P2 119.0(5) . . ?
C114 C113 C112 119.2(7) . . ?
C113 C114 C115 123.7(6) . . ?
C114 C115 C116 118.9(7) . . ?
C114 C115 C120 121.2(7) . . ?
C116 C115 C120 119.8(7) . . ?
C115 C116 C111 118.0(7) . . ?
C115 C116 C117 120.1(6) . . ?
C111 C116 C117 121.9(6) . . ?
C118 C117 C116 115.5(9) . . ?
C116 C117 C318 111.4(16) . . ?
C117 C118 C119 108.7(15) . . ?
C120 C119 C118 111.6(12) . . ?
C319 C318 C117 112(3) . . ?
C120 C319 C318 96(2) . . ?
C119 C120 C115 117.5(8) . . ?
C319 C120 C115 112.6(15) . . ?
C126 C121 C122 118.7(6) . . ?
C126 C121 P1 120.6(5) . . ?
C122 C121 P1 120.7(5) . . ?
C123 C122 C121 120.8(7) . . ?
C124 C123 C122 118.4(7) . . ?
C125 C124 C123 121.4(7) . . ?
C124 C125 C126 120.1(7) . . ?
C121 C126 C125 120.6(7) . . ?
C132 C127 C128 118.6(6) . . ?
C132 C127 P1 122.5(5) . . ?
C128 C127 P1 118.5(5) . . ?
C129 C128 C127 120.3(7) . . ?
C128 C129 C130 120.1(7) . . ?
C131 C130 C129 120.1(7) . . ?
C130 C131 C132 121.0(8) . . ?
C131 C132 C127 119.8(7) . . ?
C138 C133 C134 117.6(6) . . ?
C138 C133 P2 122.7(5) . . ?
C134 C133 P2 119.6(5) . . ?
C135 C134 C133 120.3(7) . . ?
C136 C135 C134 120.7(7) . . ?
C135 C136 C137 120.0(7) . . ?
C138 C137 C136 119.9(7) . . ?
C137 C138 C133 121.4(6) . . ?
C144 C139 C140 118.7(6) . . ?
C144 C139 P2 123.8(5) . . ?
C140 C139 P2 117.0(5) . . ?
C139 C140 C141 120.8(7) . . ?
C142 C141 C140 119.3(8) . . ?
C141 C142 C143 120.6(7) . . ?
C142 C143 C144 120.4(8) . . ?
C143 C144 C139 119.9(7) . . ?
O1 C2 C1 122.9(15) . . ?
O1 C2 C3 118.0(15) . . ?
C1 C2 C3 119.1(9) . . ?
P4 Pd2 P3 92.94(6) . . ?
P4 Pd2 Br3 169.15(5) . . ?
P3 Pd2 Br3 90.46(5) . . ?
P4 Pd2 Br4 89.76(5) . . ?
P3 Pd2 Br4 163.97(5) . . ?
Br3 Pd2 Br4 89.81(4) . . ?
C221 P3 C227 107.8(3) . . ?
C221 P3 C202 106.8(3) . . ?
C227 P3 C202 105.4(3) . . ?
C221 P3 Pd2 117.0(2) . . ?
C227 P3 Pd2 105.2(2) . . ?
C202 P3 Pd2 113.9(2) . . ?
C239 P4 C233 107.0(3) . . ?
C239 P4 C212 111.2(3) . . ?
C233 P4 C212 103.4(3) . . ?
C239 P4 Pd2 112.5(2) . . ?
C233 P4 Pd2 110.2(3) . . ?
C212 P4 Pd2 112.1(2) . . ?
C202 C201 C206 121.1(5) . . ?
C202 C201 C211 120.6(5) . . ?
C206 C201 C211 118.3(5) . . ?
C201 C202 C203 118.8(5) . . ?
C201 C202 P3 121.9(4) . . ?
C203 C202 P3 119.0(4) . . ?
C204 C203 C202 119.7(6) . . ?
C205 C204 C203 121.3(6) . . ?
C204 C205 C206 120.3(5) . . ?
C204 C205 C210 119.9(6) . . ?
C206 C205 C210 119.8(6) . . ?
C205 C206 C201 118.7(6) . . ?
C205 C206 C207 120.5(5) . . ?
C201 C206 C207 120.8(6) . . ?
C208 C207 C206 117.0(7) . . ?
C206 C207 C408 110.7(15) . . ?
C207 C208 C209 109.5(15) . . ?
C210 C209 C208 108.7(10) . . ?
C409 C408 C207 108(4) . . ?
C210 C409 C408 111(3) . . ?
C409 C210 C205 119.5(17) . . ?
C209 C210 C205 113.6(9) . . ?
C216 C211 C212 121.2(5) . . ?
C216 C211 C201 119.7(5) . . ?
C212 C211 C201 119.0(5) . . ?
C213 C212 C211 117.6(6) . . ?
C213 C212 P4 119.0(5) . . ?
C211 C212 P4 122.6(5) . . ?
C214 C213 C212 121.1(6) . . ?
C213 C214 C215 122.3(6) . . ?
C214 C215 C216 118.1(6) . . ?
C214 C215 C220 120.5(6) . . ?
C216 C215 C220 121.4(6) . . ?
C215 C216 C211 119.6(6) . . ?
C215 C216 C217 120.1(6) . . ?
C211 C216 C217 120.3(5) . . ?
C218 C217 C216 116.1(7) . . ?
C216 C217 C418 109.9(14) . . ?
C217 C218 C219 110.8(13) . . ?
C220 C219 C218 110.3(12) . . ?
C419 C418 C217 113(2) . . ?
C220 C419 C418 103(3) . . ?
C219 C220 C215 112.1(8) . . ?
C215 C220 C419 118.7(11) . . ?
C222 C221 C226 118.1(6) . . ?
C222 C221 P3 122.3(5) . . ?
C226 C221 P3 119.6(5) . . ?
C221 C222 C223 121.5(7) . . ?
C222 C223 C224 118.7(8) . . ?
C225 C224 C223 120.5(8) . . ?
C226 C225 C224 120.0(8) . . ?
C225 C226 C221 121.2(7) . . ?
C228 C227 C232 117.7(6) . . ?
C228 C227 P3 118.6(5) . . ?
C232 C227 P3 123.0(5) . . ?
C229 C228 C227 121.7(7) . . ?
C230 C229 C228 119.0(8) . . ?
C231 C230 C229 121.1(7) . . ?
C230 C231 C232 119.5(8) . . ?
C227 C232 C231 121.0(7) . . ?
C238 C233 C234 119.7(7) . . ?
C238 C233 P4 122.6(6) . . ?
C234 C233 P4 117.6(6) . . ?
C235 C234 C233 120.2(9) . . ?
C236 C235 C234 119.2(11) . . ?
C235 C236 C237 122.2(11) . . ?
C236 C237 C238 120.0(12) . . ?
C233 C238 C237 118.7(10) . . ?
C240 C239 C244 117.7(7) . . ?
C240 C239 P4 119.6(5) . . ?
C244 C239 P4 122.7(6) . . ?
C241 C240 C239 120.5(7) . . ?
C242 C241 C240 120.7(8) . . ?
C243 C242 C241 119.7(8) . . ?
C242 C243 C244 120.3(8) . . ?
C243 C244 C239 121.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.38
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 980412'
#######################################################################
#
#                 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_175COA08

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H24 Br2 N O P Pd, C H2 Cl2'
_chemical_formula_sum            'C25 H26 Br2 Cl2 N O P Pd'
_chemical_formula_weight         724.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   10.2832(9)
_cell_length_b                   12.9507(12)
_cell_length_c                   10.9322(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0130(10)
_cell_angle_gamma                90.00
_cell_volume                     1349.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9135
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.166
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_max          0.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4043
_exptl_absorpt_correction_T_max  0.5239
_exptl_absorpt_process_details   '(Sheldrick, 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 0.661
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14849
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.36
_reflns_number_total             4932
_reflns_number_gt                4607
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 7.34A (Bruker, 2006)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'

_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)+(0.0121P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_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   0.034(6)
_refine_ls_number_reflns         4928
_refine_ls_number_parameters     298
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_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
Pd1 Pd 0.70497(3) 0.47550(2) -0.00362(3) 0.03089(8) Uani 1 1 d . . .
Br1 Br 0.52065(5) 0.52511(4) -0.22173(4) 0.05051(13) Uani 1 1 d . . .
Br2 Br 0.80677(5) 0.35929(3) -0.11580(4) 0.04268(12) Uani 1 1 d . . .
P1 P 0.85676(11) 0.41986(8) 0.18943(10) 0.0320(2) Uani 1 1 d . . .
O1 O 0.5655(3) 0.6614(2) 0.2404(3) 0.0485(8) Uani 1 1 d . . .
N1 N 0.6362(3) 0.5824(3) 0.0965(3) 0.0336(8) Uani 1 1 d . . .
C2 C 0.5841(4) 0.6845(3) 0.0346(4) 0.0397(10) Uani 1 1 d . . .
H2 H 0.5088 0.6728 -0.0514 0.048 Uiso 1 1 calc R . .
C3 C 0.5203(5) 0.7293(4) 0.1277(4) 0.0478(11) Uani 1 1 d . . .
H3A H 0.5538 0.7990 0.1534 0.057 Uiso 1 1 calc R . .
H3B H 0.4188 0.7305 0.0863 0.057 Uiso 1 1 calc R . .
C4 C 0.6307(4) 0.5814(3) 0.2114(4) 0.0370(10) Uani 1 1 d . . .
C5 C 0.6879(4) 0.5051(3) 0.3170(4) 0.0354(10) Uani 1 1 d . . .
C6 C 0.6495(5) 0.5143(4) 0.4273(4) 0.0495(12) Uani 1 1 d . . .
H6 H 0.5828 0.5631 0.4264 0.059 Uiso 1 1 calc R . .
C7 C 0.7084(5) 0.4528(4) 0.5356(5) 0.0539(14) Uani 1 1 d . . .
H7 H 0.6823 0.4606 0.6078 0.065 Uiso 1 1 calc R . .
C8 C 0.8061(5) 0.3793(4) 0.5384(4) 0.0503(12) Uani 1 1 d . . .
H8 H 0.8457 0.3376 0.6124 0.060 Uiso 1 1 calc R . .
C9 C 0.8451(5) 0.3676(4) 0.4315(4) 0.0467(11) Uani 1 1 d . . .
H9 H 0.9100 0.3172 0.4331 0.056 Uiso 1 1 calc R . .
C10 C 0.7870(4) 0.4318(3) 0.3194(4) 0.0356(10) Uani 1 1 d . . .
C11 C 0.9049(4) 0.2834(3) 0.1963(4) 0.0342(10) Uani 1 1 d . . .
C12 C 0.8070(5) 0.2107(4) 0.1950(5) 0.0444(11) Uani 1 1 d . . .
H12 H 0.7200 0.2317 0.1936 0.053 Uiso 1 1 calc R . .
C13 C 0.8367(5) 0.1066(4) 0.1958(5) 0.0540(12) Uani 1 1 d . . .
H13 H 0.7700 0.0577 0.1944 0.065 Uiso 1 1 calc R . .
C14 C 0.9659(6) 0.0762(4) 0.1987(5) 0.0567(13) Uani 1 1 d . . .
H14 H 0.9869 0.0063 0.1999 0.068 Uiso 1 1 calc R . .
C15 C 1.0641(5) 0.1481(4) 0.2000(5) 0.0544(13) Uani 1 1 d . . .
H15 H 1.1516 0.1269 0.2029 0.065 Uiso 1 1 calc R . .
C16 C 1.0334(5) 0.2513(4) 0.1969(4) 0.0448(11) Uani 1 1 d . . .
H16 H 1.0992 0.2999 0.1953 0.054 Uiso 1 1 calc R . .
C17 C 1.0155(4) 0.4970(3) 0.2454(4) 0.0353(10) Uani 1 1 d . . .
C18 C 1.0760(5) 0.5334(4) 0.3716(4) 0.0495(11) Uani 1 1 d . . .
H18 H 1.0371 0.5176 0.4336 0.059 Uiso 1 1 calc R . .
C19 C 1.1956(6) 0.5939(4) 0.4066(5) 0.0643(15) Uani 1 1 d . . .
H19 H 1.2377 0.6177 0.4928 0.077 Uiso 1 1 calc R . .
C20 C 1.2527(6) 0.6192(4) 0.3149(6) 0.0628(15) Uani 1 1 d . . .
H20 H 1.3324 0.6605 0.3392 0.075 Uiso 1 1 calc R . .
C21 C 1.1928(6) 0.5839(4) 0.1892(6) 0.0623(14) Uani 1 1 d . . .
H21 H 1.2315 0.6005 0.1273 0.075 Uiso 1 1 calc R . .
C22 C 1.0747(5) 0.5234(4) 0.1541(5) 0.0482(11) Uani 1 1 d . . .
H22 H 1.0335 0.4996 0.0677 0.058 Uiso 1 1 calc R . .
C23 C 0.6973(6) 0.7478(4) 0.0142(5) 0.0546(13) Uani 1 1 d . . .
H23 H 0.7324 0.7077 -0.0430 0.066 Uiso 1 1 calc R . .
C24 C 0.8218(6) 0.7704(5) 0.1407(7) 0.083(2) Uani 1 1 d . . .
H24A H 0.8607 0.7067 0.1836 0.124 Uiso 1 1 calc R . .
H24B H 0.7916 0.8115 0.1982 0.124 Uiso 1 1 calc R . .
H24C H 0.8919 0.8075 0.1200 0.124 Uiso 1 1 calc R . .
C25 C 0.6349(8) 0.8466(4) -0.0587(7) 0.084(2) Uani 1 1 d . . .
H25A H 0.5575 0.8301 -0.1387 0.126 Uiso 1 1 calc R . .
H25B H 0.7051 0.8831 -0.0797 0.126 Uiso 1 1 calc R . .
H25C H 0.6026 0.8891 -0.0039 0.126 Uiso 1 1 calc R . .
C26 C 0.3776(8) 0.3405(6) 0.5036(8) 0.105(2) Uani 1 1 d . . .
H26A H 0.4551 0.3486 0.5877 0.126 Uiso 1 1 calc R . .
H26B H 0.3622 0.4067 0.4589 0.126 Uiso 1 1 calc R . .
Cl1 Cl 0.42532(19) 0.25070(15) 0.40905(16) 0.0895(5) Uani 1 1 d . . .
Cl2 Cl 0.23079(19) 0.30822(18) 0.53244(17) 0.1045(6) 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
Pd1 N1 2.048(3) . ?
Pd1 P1 2.2226(11) . ?
Pd1 Br2 2.4140(5) . ?
Pd1 Br1 2.5106(5) . ?
P1 C17 1.813(4) . ?
P1 C10 1.823(4) . ?
P1 C11 1.829(4) . ?
O1 C4 1.335(5) . ?
O1 C3 1.441(5) . ?
N1 C4 1.279(5) . ?
N1 C2 1.491(5) . ?
C2 C23 1.507(6) . ?
C2 C3 1.517(6) . ?
C4 C5 1.465(6) . ?
C5 C10 1.385(6) . ?
C5 C6 1.408(6) . ?
C6 C7 1.366(7) . ?
C7 C8 1.375(7) . ?
C8 C9 1.379(6) . ?
C9 C10 1.414(6) . ?
C11 C12 1.375(6) . ?
C11 C16 1.383(6) . ?
C12 C13 1.381(7) . ?
C13 C14 1.375(7) . ?
C14 C15 1.369(7) . ?
C15 C16 1.370(7) . ?
C17 C18 1.368(6) . ?
C17 C22 1.392(6) . ?
C18 C19 1.386(7) . ?
C19 C20 1.378(7) . ?
C20 C21 1.358(8) . ?
C21 C22 1.374(7) . ?
C23 C25 1.517(7) . ?
C23 C24 1.520(8) . ?
C26 Cl2 1.706(7) . ?
C26 Cl1 1.744(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 P1 88.40(9) . . ?
N1 Pd1 Br2 174.42(9) . . ?
P1 Pd1 Br2 89.79(3) . . ?
N1 Pd1 Br1 92.61(9) . . ?
P1 Pd1 Br1 175.06(3) . . ?
Br2 Pd1 Br1 89.645(19) . . ?
C17 P1 C10 104.95(19) . . ?
C17 P1 C11 108.85(19) . . ?
C10 P1 C11 103.26(19) . . ?
C17 P1 Pd1 111.38(14) . . ?
C10 P1 Pd1 111.79(14) . . ?
C11 P1 Pd1 115.80(14) . . ?
C4 O1 C3 107.5(3) . . ?
C4 N1 C2 108.3(3) . . ?
C4 N1 Pd1 132.0(3) . . ?
C2 N1 Pd1 119.7(2) . . ?
N1 C2 C23 112.5(3) . . ?
N1 C2 C3 102.0(3) . . ?
C23 C2 C3 116.4(4) . . ?
O1 C3 C2 105.0(3) . . ?
N1 C4 O1 115.8(4) . . ?
N1 C4 C5 128.9(4) . . ?
O1 C4 C5 115.2(4) . . ?
C10 C5 C6 118.8(4) . . ?
C10 C5 C4 123.6(4) . . ?
C6 C5 C4 117.3(4) . . ?
C7 C6 C5 121.2(4) . . ?
C6 C7 C8 120.4(4) . . ?
C7 C8 C9 119.9(4) . . ?
C8 C9 C10 120.5(4) . . ?
C5 C10 C9 119.2(4) . . ?
C5 C10 P1 123.0(3) . . ?
C9 C10 P1 117.6(3) . . ?
C12 C11 C16 119.3(4) . . ?
C12 C11 P1 118.4(3) . . ?
C16 C11 P1 122.3(3) . . ?
C11 C12 C13 120.6(4) . . ?
C14 C13 C12 119.3(5) . . ?
C15 C14 C13 120.5(5) . . ?
C14 C15 C16 120.0(5) . . ?
C15 C16 C11 120.3(5) . . ?
C18 C17 C22 118.9(4) . . ?
C18 C17 P1 122.8(3) . . ?
C22 C17 P1 118.3(3) . . ?
C17 C18 C19 119.6(5) . . ?
C20 C19 C18 120.7(5) . . ?
C21 C20 C19 120.1(5) . . ?
C20 C21 C22 119.5(5) . . ?
C21 C22 C17 121.2(5) . . ?
C2 C23 C25 109.8(4) . . ?
C2 C23 C24 113.8(4) . . ?
C25 C23 C24 111.2(5) . . ?
Cl2 C26 Cl1 114.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 980413'
