# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2004


data_global

_journal_coden_Cambridge         440

loop_
_publ_author_name
'Ian Fairlamb'
'A. Beeby'
'Sylvia Bettington'
'Andres E. Goeta'
'Anant R. Kapdi'
'Elina H. Niemela'
'Amber L. Thompson'

_publ_contact_author_name        'Dr Ian Fairlamb'
_publ_contact_author_address     
;
Department of Chemistry
University of York
Heslington
York
Yorkshire
YO10 5DD
UNITED KINGDOM
;

_publ_contact_author_email       IJSF1@YORK.AC.UK

_publ_requested_journal          'New Journal of Chemistry'

_publ_section_title              
;
A new precatalyst for the Suzuki reaction - 
a pyridyl-bridged dinuclear palladium complex as a source of mono-ligated 
palladium(0)
;

_publ_section_references         
;
Bruker (1999a). SMART-NT V5.0. Data Collection Software.
Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.

Bruker (1999b). SAINT-NT V5.0. Data Reduction Software.
Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.

Bruker (1999c). SHELXTL-NT V5.1. Siemens Analytical
X-ray Instruments Inc., Madison, Wisconsin, USA.

Sheldrick, G.M. (1990) Acta Cryst. A46, 467-473

Sheldrick, G.M. (1998). SADABS. Empirical Absorption Correction Program.
University of Gottingen, Germany.

Sheldrick, G.M. (1997) SHELXL-97. Program for the Refinement of Crystal
Structures. University of Gottingen, Germany.
;

#======================================================================

data_1
_database_code_depnum_ccdc_archive 'CCDC 207524'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Bromo(triphenylposphine)(2-pyridine)Paladium dimer 
;
_chemical_name_common            '[Br(PPh3)(Py)Pd]2'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C5.5 H3.5 N0.5 F, C46 H38 Br2 N2 P2 Pd2'
_chemical_formula_sum            'C51.50 H41.50 Br2 F N2.50 P2 Pd2'
_chemical_formula_weight         1148.93

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4525(4)
_cell_length_b                   13.0911(5)
_cell_length_c                   17.7535(6)
_cell_angle_alpha                81.5170(10)
_cell_angle_beta                 78.849(2)
_cell_angle_gamma                70.8180(10)
_cell_volume                     2241.84(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5088
_cell_measurement_theta_min      4.696
_cell_measurement_theta_max      57.965

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear pale brown'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1138
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.4115
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_process_details   'XPREP (SHELXTL,1997)'

_exptl_special_details           
; 
The data collection nominally covered full sphere 
of reciprocal Space, by a combination of 5 sets of \w scans 
each set at different \f and/or 2\q angles and each 
scan (20s exposure) covering 0.3\% in \w. Crystal to 
detector distance 4.51 cm. 
;

_diffrn_ambient_temperature      120(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 CCD 1K area detector'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean 8
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            27278
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         29.10
_reflns_number_total             11754
_reflns_number_gt                8778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SMART-NT V5.0 (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+4.6626P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11754
_refine_ls_number_parameters     561
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Pd1 Pd 0.18301(3) 0.44478(2) 0.259200(16) 0.01821(7) Uani 1 1 d . A .
Br1 Br 0.16465(5) 0.39993(4) 0.12995(2) 0.03183(11) Uani 1 1 d . . .
P1 P 0.40698(10) 0.34469(8) 0.25130(6) 0.0214(2) Uani 1 1 d . . .
C111 C 0.4880(4) 0.3406(3) 0.3344(2) 0.0256(8) Uani 1 1 d . A .
C112 C 0.5018(5) 0.4371(4) 0.3499(2) 0.0320(10) Uani 1 1 d . . .
H11A H 0.4715 0.5010 0.3166 0.038 Uiso 1 1 calc R A .
C113 C 0.5583(6) 0.4419(5) 0.4125(3) 0.0492(14) Uani 1 1 d . A .
H11B H 0.5682 0.5082 0.4221 0.059 Uiso 1 1 calc R . .
C114 C 0.6009(6) 0.3484(5) 0.4615(3) 0.0546(16) Uani 1 1 d . . .
H11C H 0.6399 0.3511 0.5050 0.066 Uiso 1 1 calc R A .
C115 C 0.5871(6) 0.2525(5) 0.4478(3) 0.0502(14) Uani 1 1 d . A .
H11D H 0.6162 0.1890 0.4817 0.060 Uiso 1 1 calc R . .
C116 C 0.5303(5) 0.2488(4) 0.3840(3) 0.0384(11) Uani 1 1 d . . .
H11E H 0.5206 0.1824 0.3745 0.046 Uiso 1 1 calc R A .
C121 C 0.4425(4) 0.2025(3) 0.2376(2) 0.0267(9) Uani 1 1 d . A .
C122 C 0.5739(5) 0.1293(4) 0.2325(3) 0.0359(10) Uani 1 1 d . . .
H12A H 0.6487 0.1541 0.2351 0.043 Uiso 1 1 calc R A .
C123 C 0.5983(5) 0.0209(4) 0.2238(3) 0.0401(11) Uani 1 1 d . A .
H12B H 0.6891 -0.0279 0.2200 0.048 Uiso 1 1 calc R . .
C124 C 0.4915(7) -0.0152(4) 0.2208(4) 0.0646(19) Uani 1 1 d . . .
H12C H 0.5077 -0.0895 0.2146 0.077 Uiso 1 1 calc R A .
C125 C 0.3619(7) 0.0548(5) 0.2266(6) 0.101(3) Uani 1 1 d . A .
H12D H 0.2878 0.0288 0.2246 0.121 Uiso 1 1 calc R . .
C126 C 0.3364(6) 0.1634(4) 0.2352(4) 0.0609(18) Uani 1 1 d . . .
H12E H 0.2450 0.2112 0.2394 0.073 Uiso 1 1 calc R A .
C131 C 0.5058(6) 0.4024(4) 0.1735(3) 0.0223(9) Uani 0.50 1 d PG A 1
C132 C 0.4595(5) 0.5148(4) 0.1595(3) 0.0309(19) Uani 0.50 1 d PG A 1
H13C H 0.3725 0.5551 0.1847 0.037 Uiso 0.50 1 calc PR A 1
C133 C 0.5406(6) 0.5683(4) 0.1086(4) 0.036(2) Uani 0.50 1 d PG A 1
H13D H 0.5089 0.6452 0.0990 0.043 Uiso 0.50 1 calc PR A 1
C134 C 0.6679(6) 0.5094(5) 0.0717(4) 0.037(3) Uani 0.50 1 d PG A 1
H13K H 0.7233 0.5460 0.0369 0.044 Uiso 0.50 1 calc PR A 1
C135 C 0.7142(5) 0.3970(5) 0.0857(4) 0.050(3) Uani 0.50 1 d PG A 1
H13G H 0.8012 0.3568 0.0605 0.060 Uiso 0.50 1 calc PR A 1
C136 C 0.6331(6) 0.3435(3) 0.1367(4) 0.041(2) Uani 0.50 1 d PG A 1
H13H H 0.6648 0.2667 0.1462 0.049 Uiso 0.50 1 calc PR A 1
C13A C 0.5256(3) 0.3991(2) 0.17382(15) 0.0223(9) Uani 0.50 1 d PG A 2
C13B C 0.4757(3) 0.4643(4) 0.11009(13) 0.0251(17) Uani 0.50 1 d PG A 2
H13A H 0.3809 0.4843 0.1066 0.030 Uiso 0.50 1 calc PR A 2
C13C C 0.5645(4) 0.5002(4) 0.05150(16) 0.034(2) Uani 0.50 1 d PG A 2
H13B H 0.5304 0.5447 0.0079 0.041 Uiso 0.50 1 calc PR A 2
C13D C 0.7032(4) 0.4708(4) 0.05666(18) 0.034(3) Uani 0.50 1 d PG A 2
H13J H 0.7638 0.4954 0.0166 0.041 Uiso 0.50 1 calc PR A 2
C13E C 0.7531(3) 0.4056(4) 0.1204(2) 0.0255(19) Uani 0.50 1 d PG A 2
H13E H 0.8479 0.3856 0.1239 0.031 Uiso 0.50 1 calc PR A 2
C13F C 0.6643(3) 0.3697(3) 0.17897(18) 0.0196(15) Uani 0.50 1 d PG A 2
H13F H 0.6984 0.3252 0.2225 0.024 Uiso 0.50 1 calc PR A 2
C11 C 0.1774(3) 0.4726(2) 0.36734(15) 0.0214(8) Uani 1 1 d R . .
C12 C 0.1952(3) 0.3911(3) 0.42830(14) 0.0290(9) Uani 1 1 d R A .
H12F H 0.2134 0.3179 0.4183 0.035 Uiso 1 1 calc R . .
C13 C 0.1871(5) 0.4143(4) 0.5023(2) 0.0378(12) Uani 1 1 d . . .
H13I H 0.2005 0.3583 0.5434 0.045 Uiso 1 1 calc R A .
C14 C 0.1589(5) 0.5213(5) 0.5151(2) 0.0398(12) Uani 1 1 d . A .
H14A H 0.1519 0.5403 0.5657 0.048 Uiso 1 1 calc R . .
C15 C 0.1411(4) 0.6003(4) 0.4547(2) 0.0304(9) Uani 1 1 d . . .
H15A H 0.1225 0.6737 0.4642 0.036 Uiso 1 1 calc R A .
N1 N 0.1492(3) 0.5764(3) 0.38167(18) 0.0220(7) Uani 1 1 d . A .
Pd2 Pd 0.12737(3) 0.69485(2) 0.288412(16) 0.01886(7) Uani 1 1 d . . .
Br2 Br 0.31365(6) 0.75390(5) 0.32243(4) 0.05651(17) Uani 1 1 d . A .
P2 P 0.09947(10) 0.81597(8) 0.18228(6) 0.01945(19) Uani 1 1 d . A .
C211 C 0.0332(4) 0.9547(3) 0.2101(2) 0.0261(8) Uani 1 1 d . . .
C212 C -0.0284(5) 0.9715(4) 0.2850(3) 0.0382(11) Uani 1 1 d . A .
H21A H -0.0359 0.9112 0.3206 0.046 Uiso 1 1 calc R . .
C213 C -0.0801(7) 1.0757(5) 0.3095(4) 0.0563(15) Uani 1 1 d . . .
H21B H -0.1246 1.0863 0.3610 0.068 Uiso 1 1 calc R A .
C214 C -0.0665(7) 1.1628(5) 0.2591(4) 0.0637(18) Uani 1 1 d . A .
H21C H -0.0989 1.2336 0.2761 0.076 Uiso 1 1 calc R . .
C215 C -0.0057(6) 1.1476(4) 0.1835(4) 0.0540(15) Uani 1 1 d . . .
H21D H 0.0024 1.2081 0.1484 0.065 Uiso 1 1 calc R A .
C216 C 0.0436(5) 1.0440(4) 0.1591(3) 0.0383(11) Uani 1 1 d . A .
H21E H 0.0848 1.0339 0.1070 0.046 Uiso 1 1 calc R . .
C221 C -0.0154(4) 0.8041(3) 0.1211(2) 0.0224(8) Uani 1 1 d . . .
C222 C -0.1139(4) 0.8910(4) 0.0908(2) 0.0302(9) Uani 1 1 d . A .
H22A H -0.1302 0.9620 0.1047 0.036 Uiso 1 1 calc R . .
C223 C -0.1889(5) 0.8744(5) 0.0400(3) 0.0421(12) Uani 1 1 d . . .
H22B H -0.2572 0.9342 0.0196 0.051 Uiso 1 1 calc R A .
C224 C -0.1655(5) 0.7717(5) 0.0186(3) 0.0441(13) Uani 1 1 d . A .
H22C H -0.2167 0.7610 -0.0167 0.053 Uiso 1 1 calc R . .
C225 C -0.0678(5) 0.6852(4) 0.0487(3) 0.0388(12) Uani 1 1 d . . .
H22D H -0.0512 0.6145 0.0340 0.047 Uiso 1 1 calc R A .
C226 C 0.0061(5) 0.7003(4) 0.1000(2) 0.0300(9) Uani 1 1 d . A .
H22E H 0.0724 0.6397 0.1212 0.036 Uiso 1 1 calc R . .
C231 C 0.2449(5) 0.8224(5) 0.1058(3) 0.0208(10) Uani 0.50 1 d PG A 1
C232 C 0.2584(6) 0.7876(5) 0.0336(3) 0.0252(18) Uani 0.50 1 d PG A 1
H23A H 0.1930 0.7579 0.0228 0.030 Uiso 0.50 1 calc PR A 1
C233 C 0.3677(7) 0.7964(5) -0.0229(3) 0.030(2) Uani 0.50 1 d PG A 1
H23B H 0.3769 0.7726 -0.0723 0.036 Uiso 0.50 1 calc PR A 1
C234 C 0.4633(6) 0.8399(5) -0.0072(3) 0.027(2) Uani 0.50 1 d PG A 1
H23J H 0.5380 0.8459 -0.0458 0.032 Uiso 0.50 1 calc PR A 1
C235 C 0.4498(5) 0.8747(5) 0.0650(3) 0.032(2) Uani 0.50 1 d PG A 1
H23E H 0.5152 0.9044 0.0758 0.039 Uiso 0.50 1 calc PR A 1
C236 C 0.3406(6) 0.8659(5) 0.1215(3) 0.0271(18) Uani 0.50 1 d PG A 1
H23F H 0.3313 0.8897 0.1709 0.033 Uiso 0.50 1 calc PR A 1
C23A C 0.2592(5) 0.8074(5) 0.1135(3) 0.0208(10) Uani 0.50 1 d PG A 2
C23B C 0.2463(5) 0.8487(6) 0.0376(4) 0.039(2) Uani 0.50 1 d PG A 2
H23C H 0.1579 0.8798 0.0229 0.047 Uiso 0.50 1 calc PR A 2
C23C C 0.3628(7) 0.8444(6) -0.0167(3) 0.038(3) Uani 0.50 1 d PG A 2
H23D H 0.3539 0.8727 -0.0686 0.045 Uiso 0.50 1 calc PR A 2
C23D C 0.4921(6) 0.7989(6) 0.0048(3) 0.043(3) Uani 0.50 1 d PG A 2
H23K H 0.5717 0.7961 -0.0323 0.052 Uiso 0.50 1 calc PR A 2
C23E C 0.5050(5) 0.7577(6) 0.0807(4) 0.042(2) Uani 0.50 1 d PG A 2
H23G H 0.5934 0.7266 0.0954 0.050 Uiso 0.50 1 calc PR A 2
C23F C 0.3886(6) 0.7619(5) 0.1350(3) 0.034(2) Uani 0.50 1 d PG A 2
H23H H 0.3974 0.7337 0.1869 0.041 Uiso 0.50 1 calc PR A 2
C21 C -0.0371(4) 0.6545(3) 0.2790(2) 0.0187(7) Uani 1 1 d . A .
C22 C -0.1698(4) 0.7276(3) 0.2873(2) 0.0244(8) Uani 1 1 d . . .
H22F H -0.1842 0.8005 0.2964 0.029 Uiso 1 1 calc R A .
C23 C -0.2805(4) 0.6945(4) 0.2823(3) 0.0311(10) Uani 1 1 d . A .
H23I H -0.3710 0.7436 0.2896 0.037 Uiso 1 1 calc R . .
C24 C -0.2577(4) 0.5889(4) 0.2665(3) 0.0322(10) Uani 1 1 d . . .
H24A H -0.3313 0.5650 0.2604 0.039 Uiso 1 1 calc R A .
C25 C -0.1250(4) 0.5196(3) 0.2601(2) 0.0267(9) Uani 1 1 d . A .
H25A H -0.1086 0.4468 0.2497 0.032 Uiso 1 1 calc R . .
N2 N -0.0172(3) 0.5507(3) 0.26788(17) 0.0194(6) Uani 1 1 d . . .
C5S C -0.6314(7) 1.0350(7) 0.4883(5) 0.050(3) Uiso 0.50 1 d PG . .
N1S N -0.7197(9) 1.1069(7) 0.5398(4) 0.063(3) Uiso 0.50 1 d PG . .
C1S C -0.8590(8) 1.1464(8) 0.5353(6) 0.077(4) Uiso 0.50 1 d PGD . .
H1SB H -0.9194 1.1956 0.5705 0.093 Uiso 0.50 1 calc PR . .
C2S C -0.9100(7) 1.1140(9) 0.4793(7) 0.084(7) Uiso 0.50 1 d PG . .
H2SA H -1.0052 1.1410 0.4762 0.101 Uiso 0.50 1 calc PR . .
C3S C -0.8216(10) 1.0421(9) 0.4277(6) 0.088(5) Uiso 0.50 1 d PGD . .
H3SA H -0.8565 1.0199 0.3894 0.105 Uiso 0.50 1 calc PR . .
C4S C -0.6823(9) 1.0026(8) 0.4322(5) 0.070(6) Uiso 0.50 1 d PG . .
H4SA H -0.6220 0.9534 0.3970 0.084 Uiso 0.50 1 calc PR . .
C6S C -0.4834(7) 0.9962(7) 0.5031(5) 0.0371(19) Uiso 0.50 1 d PG . .
C7S C -0.3818(8) 0.9252(7) 0.4559(4) 0.050(3) Uiso 0.50 1 d PGD . .
C8S C -0.2476(7) 0.8888(7) 0.4708(5) 0.058(4) Uiso 0.50 1 d PG . .
H8SA H -0.1781 0.8403 0.4385 0.070 Uiso 0.50 1 calc PR . .
C9S C -0.2151(7) 0.9232(9) 0.5330(6) 0.086(5) Uiso 0.50 1 d PG . .
C10S C -0.3167(9) 0.9942(9) 0.5803(6) 0.113(11) Uiso 0.50 1 d PG . .
H10A H -0.2945 1.0177 0.6228 0.136 Uiso 0.50 1 calc PR . .
C11S C -0.4509(8) 1.0306(8) 0.5654(5) 0.064(3) Uiso 0.50 1 d PGD . .
H11F H -0.5204 1.0791 0.5977 0.077 Uiso 0.50 1 calc PR . .
F1S F -0.4122(9) 0.8912(7) 0.3981(5) 0.085(2) Uiso 0.50 1 d P . .
F2S F -0.0816(11) 0.8888(10) 0.5423(8) 0.106(4) Uiso 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.01804(15) 0.01875(14) 0.01795(14) 0.00118(10) -0.00465(11) -0.00602(11)
Br1 0.0403(3) 0.0308(2) 0.0268(2) -0.00402(17) -0.00899(19) -0.01135(19)
P1 0.0195(5) 0.0210(5) 0.0210(5) 0.0018(4) -0.0032(4) -0.0044(4)
C111 0.019(2) 0.035(2) 0.0214(19) 0.0051(16) -0.0049(15) -0.0083(17)
C112 0.037(3) 0.042(3) 0.023(2) 0.0129(18) -0.0103(18) -0.023(2)
C113 0.061(4) 0.073(4) 0.034(3) 0.013(3) -0.017(2) -0.051(3)
C114 0.057(4) 0.088(5) 0.035(3) 0.018(3) -0.025(3) -0.044(3)
C115 0.054(3) 0.057(3) 0.039(3) 0.016(2) -0.022(3) -0.017(3)
C116 0.040(3) 0.036(3) 0.034(2) 0.008(2) -0.010(2) -0.007(2)
C121 0.026(2) 0.024(2) 0.027(2) 0.0057(16) -0.0027(17) -0.0065(17)
C122 0.027(2) 0.035(2) 0.045(3) -0.004(2) -0.004(2) -0.0089(19)
C123 0.038(3) 0.029(2) 0.043(3) 0.002(2) -0.002(2) -0.002(2)
C124 0.061(4) 0.019(2) 0.118(6) 0.007(3) -0.034(4) -0.013(2)
C125 0.059(4) 0.027(3) 0.232(11) 0.021(5) -0.069(6) -0.024(3)
C126 0.032(3) 0.022(2) 0.126(6) 0.017(3) -0.027(3) -0.007(2)
C131 0.026(2) 0.024(2) 0.0175(18) 0.0006(15) -0.0030(17) -0.0098(18)
C132 0.023(4) 0.031(5) 0.038(5) 0.009(4) -0.005(4) -0.013(4)
C133 0.036(5) 0.033(5) 0.041(5) 0.011(4) -0.014(4) -0.015(4)
C134 0.038(6) 0.041(7) 0.032(5) 0.015(5) -0.008(5) -0.017(5)
C135 0.040(6) 0.036(6) 0.049(7) 0.002(5) 0.028(5) -0.002(5)
C136 0.033(5) 0.031(5) 0.049(6) 0.006(4) 0.009(5) -0.007(4)
C13A 0.026(2) 0.024(2) 0.0175(18) 0.0006(15) -0.0030(17) -0.0098(18)
C13B 0.024(4) 0.026(4) 0.028(4) 0.002(3) -0.007(3) -0.011(3)
C13C 0.042(5) 0.043(5) 0.024(4) 0.014(4) -0.008(4) -0.028(5)
C13D 0.029(6) 0.049(8) 0.031(5) 0.011(5) -0.005(4) -0.028(6)
C13E 0.024(4) 0.033(5) 0.022(4) -0.004(4) -0.004(3) -0.012(4)
C13F 0.022(4) 0.019(4) 0.020(4) -0.003(3) -0.007(3) -0.008(3)
C11 0.0138(18) 0.033(2) 0.0170(17) 0.0024(15) -0.0023(14) -0.0093(16)
C12 0.023(2) 0.035(2) 0.029(2) 0.0073(18) -0.0052(17) -0.0121(18)
C13 0.026(2) 0.064(3) 0.021(2) 0.017(2) -0.0064(18) -0.018(2)
C14 0.032(3) 0.078(4) 0.0126(18) -0.004(2) -0.0013(17) -0.023(3)
C15 0.023(2) 0.045(3) 0.026(2) -0.0113(19) -0.0005(17) -0.013(2)
N1 0.0165(16) 0.0322(18) 0.0177(15) -0.0020(13) -0.0018(12) -0.0085(14)
Pd2 0.01625(14) 0.02108(14) 0.02091(14) -0.00037(11) -0.00507(11) -0.00743(11)
Br2 0.0562(4) 0.0543(3) 0.0795(4) 0.0270(3) -0.0452(3) -0.0389(3)
P2 0.0177(5) 0.0178(5) 0.0226(5) -0.0019(4) -0.0021(4) -0.0059(4)
C211 0.020(2) 0.024(2) 0.035(2) -0.0031(17) -0.0068(17) -0.0056(16)
C212 0.047(3) 0.028(2) 0.041(3) -0.009(2) 0.000(2) -0.014(2)
C213 0.066(4) 0.043(3) 0.062(4) -0.026(3) -0.001(3) -0.015(3)
C214 0.065(4) 0.032(3) 0.098(5) -0.025(3) -0.005(4) -0.015(3)
C215 0.057(4) 0.024(2) 0.078(4) 0.001(3) -0.007(3) -0.013(2)
C216 0.038(3) 0.029(2) 0.043(3) 0.000(2) 0.002(2) -0.009(2)
C221 0.022(2) 0.0246(19) 0.0212(18) 0.0009(15) -0.0027(15) -0.0095(16)
C222 0.025(2) 0.031(2) 0.031(2) -0.0044(18) -0.0050(18) -0.0015(18)
C223 0.026(2) 0.059(3) 0.038(3) -0.002(2) -0.015(2) -0.005(2)
C224 0.039(3) 0.070(4) 0.034(2) -0.011(2) -0.009(2) -0.026(3)
C225 0.054(3) 0.049(3) 0.026(2) -0.008(2) -0.001(2) -0.034(3)
C226 0.038(3) 0.031(2) 0.023(2) 0.0005(17) -0.0053(18) -0.015(2)
C231 0.019(2) 0.017(2) 0.024(2) 0.0014(18) -0.0045(18) -0.0036(19)
C232 0.018(4) 0.020(4) 0.034(5) -0.010(4) 0.006(3) -0.005(3)
C233 0.038(6) 0.018(5) 0.031(5) -0.007(4) 0.003(4) -0.007(4)
C234 0.018(5) 0.024(5) 0.029(5) 0.011(4) 0.004(4) -0.005(4)
C235 0.024(4) 0.044(5) 0.035(5) 0.003(4) -0.004(4) -0.022(4)
C236 0.022(4) 0.037(5) 0.028(4) 0.004(4) -0.008(3) -0.017(4)
C23A 0.019(2) 0.017(2) 0.024(2) 0.0014(18) -0.0045(18) -0.0036(19)
C23B 0.032(5) 0.048(6) 0.034(5) 0.000(5) 0.000(4) -0.015(5)
C23C 0.041(6) 0.046(7) 0.024(5) 0.008(5) 0.002(4) -0.020(6)
C23D 0.038(7) 0.040(7) 0.049(7) 0.002(5) -0.002(5) -0.015(6)
C23E 0.020(5) 0.057(6) 0.050(6) -0.010(5) -0.001(4) -0.014(4)
C23F 0.024(4) 0.041(5) 0.036(5) -0.001(4) -0.008(4) -0.007(4)
C21 0.0174(18) 0.0251(19) 0.0145(16) 0.0016(14) -0.0034(14) -0.0084(15)
C22 0.0182(19) 0.027(2) 0.026(2) 0.0002(16) -0.0025(16) -0.0058(16)
C23 0.017(2) 0.035(2) 0.035(2) 0.0096(19) -0.0046(17) -0.0053(17)
C24 0.022(2) 0.045(3) 0.037(2) 0.010(2) -0.0098(18) -0.022(2)
C25 0.027(2) 0.026(2) 0.032(2) 0.0056(17) -0.0113(18) -0.0149(17)
N2 0.0195(16) 0.0234(16) 0.0174(15) 0.0017(12) -0.0037(12) -0.0105(13)

_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 C11 1.993(3) . ?
Pd1 N2 2.087(3) . ?
Pd1 P1 2.2645(11) . ?
Pd1 Br1 2.5079(5) . ?
P1 C131 1.788(4) . ?
P1 C121 1.819(4) . ?
P1 C111 1.823(4) . ?
P1 C13A 1.889(3) . ?
C111 C116 1.380(6) . ?
C111 C112 1.390(6) . ?
C112 C113 1.374(6) . ?
C112 H11A 0.9500 . ?
C113 C114 1.389(8) . ?
C113 H11B 0.9500 . ?
C114 C115 1.371(8) . ?
C114 H11C 0.9500 . ?
C115 C116 1.390(7) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?
C121 C126 1.376(7) . ?
C121 C122 1.387(6) . ?
C122 C123 1.383(7) . ?
C122 H12A 0.9500 . ?
C123 C124 1.360(8) . ?
C123 H12B 0.9500 . ?
C124 C125 1.358(9) . ?
C124 H12C 0.9500 . ?
C125 C126 1.384(8) . ?
C125 H12D 0.9500 . ?
C126 H12E 0.9500 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C132 H13C 0.9500 . ?
C133 C134 1.3900 . ?
C133 H13D 0.9500 . ?
C134 C135 1.3900 . ?
C134 H13K 0.9500 . ?
C135 C136 1.3900 . ?
C135 H13G 0.9500 . ?
C136 H13H 0.9500 . ?
C13A C13B 1.3900 . ?
C13A C13F 1.3900 . ?
C13B C13C 1.3900 . ?
C13B H13A 0.9500 . ?
C13C C13D 1.3900 . ?
C13C H13B 0.9500 . ?
C13D C13E 1.3900 . ?
C13D H13J 0.9500 . ?
C13E C13F 1.3900 . ?
C13E H13E 0.9500 . ?
C13F H13F 0.9500 . ?
C11 N1 1.345(4) . ?
C11 C12 1.3970 . ?
C12 C13 1.372(5) . ?
C12 H12F 0.9500 . ?
C13 C14 1.378(8) . ?
C13 H13I 0.9500 . ?
C14 C15 1.371(7) . ?
C14 H14A 0.9500 . ?
C15 N1 1.359(5) . ?
C15 H15A 0.9500 . ?
N1 Pd2 2.086(3) . ?
Pd2 C21 2.000(4) . ?
Pd2 P2 2.2752(10) . ?
Pd2 Br2 2.5169(6) . ?
P2 C221 1.822(4) . ?
P2 C211 1.825(4) . ?
P2 C231 1.847(4) . ?
P2 C23A 1.850(5) . ?
C211 C212 1.376(6) . ?
C211 C216 1.390(6) . ?
C212 C213 1.393(7) . ?
C212 H21A 0.9500 . ?
C213 C214 1.370(9) . ?
C213 H21B 0.9500 . ?
C214 C215 1.382(9) . ?
C214 H21C 0.9500 . ?
C215 C216 1.386(7) . ?
C215 H21D 0.9500 . ?
C216 H21E 0.9500 . ?
C221 C222 1.381(6) . ?
C221 C226 1.398(6) . ?
C222 C223 1.386(6) . ?
C222 H22A 0.9500 . ?
C223 C224 1.382(8) . ?
C223 H22B 0.9500 . ?
C224 C225 1.372(8) . ?
C224 H22C 0.9500 . ?
C225 C226 1.375(6) . ?
C225 H22D 0.9500 . ?
C226 H22E 0.9500 . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C232 C233 1.3900 . ?
C232 H23A 0.9500 . ?
C233 C234 1.3900 . ?
C233 H23B 0.9500 . ?
C234 C235 1.3900 . ?
C234 H23J 0.9500 . ?
C235 C236 1.3900 . ?
C235 H23E 0.9500 . ?
C236 H23F 0.9500 . ?
C23A C23B 1.3900 . ?
C23A C23F 1.3900 . ?
C23B C23C 1.3900 . ?
C23B H23C 0.9500 . ?
C23C C23D 1.3900 . ?
C23C H23D 0.9500 . ?
C23D C23E 1.3900 . ?
C23D H23K 0.9500 . ?
C23E C23F 1.3900 . ?
C23E H23G 0.9500 . ?
C23F H23H 0.9500 . ?
C21 N2 1.344(5) . ?
C21 C22 1.397(5) . ?
C22 C23 1.383(6) . ?
C22 H22F 0.9500 . ?
C23 C24 1.385(6) . ?
C23 H23I 0.9500 . ?
C24 C25 1.379(6) . ?
C24 H24A 0.9500 . ?
C25 N2 1.355(5) . ?
C25 H25A 0.9500 . ?
C5S C6S 1.166(9) 2_476 ?
C5S C7S 1.235(15) 2_476 ?
C5S C11S 1.350(14) 2_476 ?
C5S N1S 1.3900 . ?
C5S C4S 1.3900 . ?
C5S C8S 1.467(12) 2_476 ?
C5S C6S 1.523(10) . ?
C5S C10S 1.566(14) 2_476 ?
C5S C9S 1.618(9) 2_476 ?
N1S C8S 0.406(13) 2_476 ?
N1S C7S 1.018(11) 2_476 ?
N1S C1S 1.3900 . ?
N1S C9S 1.721(16) 2_476 ?
C1S C2S 1.3900 . ?
C1S H1SB 0.9500 . ?
C2S C3S 1.3900 . ?
C2S C8S 2.004(14) 2_476 ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S H4SA 0.9500 . ?
C6S C6S 0.362(13) 2_476 ?
C6S C5S 1.166(9) 2_476 ?
C6S C7S 1.3900 . ?
C6S C11S 1.3900 . ?
C6S C7S 1.563(13) 2_476 ?
C6S C11S 1.637(13) 2_476 ?
C7S N1S 1.018(10) 2_476 ?
C7S C5S 1.235(11) 2_476 ?
C7S F1S 1.307(10) . ?
C7S C8S 1.3900 . ?
C7S C6S 1.563(13) 2_476 ?
C7S C11S 1.750(16) 2_476 ?
C8S C9S 1.3900 . ?
C8S C2S 2.004(18) 2_476 ?
C8S H8SA 0.9500 . ?
C9S C3S 1.07(2) 2_476 ?
C9S C2S 1.223(13) 2_476 ?
C9S C4S 1.31(2) 2_476 ?
C9S F2S 1.352(13) . ?
C9S C10S 1.3900 . ?
C9S C1S 1.55(3) 2_476 ?
C9S C5S 1.618(9) 2_476 ?
C9S N1S 1.72(2) 2_476 ?
C10S C11S 1.3900 . ?
C10S H10A 0.9500 . ?
C11S H11F 0.9500 . ?
F1S C11S 1.546(13) 2_476 ?
F2S C2S 0.42(3) 2_476 ?
F2S C3S 1.21(3) 2_476 ?
F2S C1S 1.79(3) 2_476 ?

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
C11 Pd1 N2 86.30(11) . . ?
C11 Pd1 P1 91.09(8) . . ?
N2 Pd1 P1 174.09(9) . . ?
C11 Pd1 Br1 172.51(8) . . ?
N2 Pd1 Br1 90.10(8) . . ?
P1 Pd1 Br1 93.08(3) . . ?
C131 P1 C121 108.3(2) . . ?
C131 P1 C111 103.6(2) . . ?
C121 P1 C111 104.04(19) . . ?
C131 P1 C13A 5.3(2) . . ?
C121 P1 C13A 107.04(16) . . ?
C111 P1 C13A 99.14(16) . . ?
C131 P1 Pd1 109.57(19) . . ?
C121 P1 Pd1 114.65(14) . . ?
C111 P1 Pd1 115.85(14) . . ?
C13A P1 Pd1 114.47(11) . . ?
C116 C111 C112 118.7(4) . . ?
C116 C111 P1 123.8(4) . . ?
C112 C111 P1 117.4(3) . . ?
C113 C112 C111 121.3(4) . . ?
C113 C112 H11A 119.4 . . ?
C111 C112 H11A 119.4 . . ?
C112 C113 C114 119.1(5) . . ?
C112 C113 H11B 120.4 . . ?
C114 C113 H11B 120.4 . . ?
C115 C114 C113 120.7(5) . . ?
C115 C114 H11C 119.7 . . ?
C113 C114 H11C 119.7 . . ?
C114 C115 C116 119.6(5) . . ?
C114 C115 H11D 120.2 . . ?
C116 C115 H11D 120.2 . . ?
C111 C116 C115 120.7(5) . . ?
C111 C116 H11E 119.7 . . ?
C115 C116 H11E 119.7 . . ?
C126 C121 C122 117.8(4) . . ?
C126 C121 P1 119.9(4) . . ?
C122 C121 P1 122.3(3) . . ?
C123 C122 C121 121.3(4) . . ?
C123 C122 H12A 119.3 . . ?
C121 C122 H12A 119.3 . . ?
C124 C123 C122 119.6(5) . . ?
C124 C123 H12B 120.2 . . ?
C122 C123 H12B 120.2 . . ?
C125 C124 C123 120.1(5) . . ?
C125 C124 H12C 120.0 . . ?
C123 C124 H12C 120.0 . . ?
C124 C125 C126 120.8(6) . . ?
C124 C125 H12D 119.6 . . ?
C126 C125 H12D 119.6 . . ?
C121 C126 C125 120.4(5) . . ?
C121 C126 H12E 119.8 . . ?
C125 C126 H12E 119.8 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 P1 115.9(3) . . ?
C136 C131 P1 123.2(3) . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H13C 120.0 . . ?
C133 C132 H13C 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H13D 120.0 . . ?
C134 C133 H13D 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H13K 120.0 . . ?
C133 C134 H13K 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H13G 120.0 . . ?
C134 C135 H13G 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H13H 120.0 . . ?
C131 C136 H13H 120.0 . . ?
C13B C13A C13F 120.0 . . ?
C13B C13A P1 120.13(12) . . ?
C13F C13A P1 119.81(12) . . ?
C13A C13B C13C 120.0 . . ?
C13A C13B H13A 120.0 . . ?
C13C C13B H13A 120.0 . . ?
C13D C13C C13B 120.0 . . ?
C13D C13C H13B 120.0 . . ?
C13B C13C H13B 120.0 . . ?
C13C C13D C13E 120.0 . . ?
C13C C13D H13J 120.0 . . ?
C13E C13D H13J 120.0 . . ?
C13D C13E C13F 120.0 . . ?
C13D C13E H13E 120.0 . . ?
C13F C13E H13E 120.0 . . ?
C13E C13F C13A 120.0 . . ?
C13E C13F H13F 120.0 . . ?
C13A C13F H13F 120.0 . . ?
N1 C11 C12 119.3(2) . . ?
N1 C11 Pd1 117.2(2) . . ?
C12 C11 Pd1 123.43(15) . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12F 119.3 . . ?
C11 C12 H12F 119.3 . . ?
C12 C13 C14 117.9(4) . . ?
C12 C13 H13I 121.0 . . ?
C14 C13 H13I 121.0 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
N1 C15 C14 121.8(4) . . ?
N1 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
C11 N1 C15 119.7(3) . . ?
C11 N1 Pd2 117.8(2) . . ?
C15 N1 Pd2 122.4(3) . . ?
C21 Pd2 N1 85.34(14) . . ?
C21 Pd2 P2 91.57(11) . . ?
N1 Pd2 P2 175.96(9) . . ?
C21 Pd2 Br2 170.38(10) . . ?
N1 Pd2 Br2 89.86(9) . . ?
P2 Pd2 Br2 93.57(3) . . ?
C221 P2 C211 106.42(19) . . ?
C221 P2 C231 97.9(2) . . ?
C211 P2 C231 102.2(2) . . ?
C221 P2 C23A 102.4(2) . . ?
C211 P2 C23A 106.4(3) . . ?
C231 P2 C23A 7.6(3) . . ?
C221 P2 Pd2 116.14(13) . . ?
C211 P2 Pd2 110.45(14) . . ?
C231 P2 Pd2 121.8(2) . . ?
C23A P2 Pd2 114.2(2) . . ?
C212 C211 C216 118.7(4) . . ?
C212 C211 P2 118.6(3) . . ?
C216 C211 P2 122.8(3) . . ?
C211 C212 C213 121.0(5) . . ?
C211 C212 H21A 119.5 . . ?
C213 C212 H21A 119.5 . . ?
C214 C213 C212 119.8(6) . . ?
C214 C213 H21B 120.1 . . ?
C212 C213 H21B 120.1 . . ?
C213 C214 C215 120.0(5) . . ?
C213 C214 H21C 120.0 . . ?
C215 C214 H21C 120.0 . . ?
C214 C215 C216 120.0(5) . . ?
C214 C215 H21D 120.0 . . ?
C216 C215 H21D 120.0 . . ?
C215 C216 C211 120.6(5) . . ?
C215 C216 H21E 119.7 . . ?
C211 C216 H21E 119.7 . . ?
C222 C221 C226 118.9(4) . . ?
C222 C221 P2 124.3(3) . . ?
C226 C221 P2 116.6(3) . . ?
C221 C222 C223 119.9(4) . . ?
C221 C222 H22A 120.1 . . ?
C223 C222 H22A 120.1 . . ?
C224 C223 C222 120.7(5) . . ?
C224 C223 H22B 119.6 . . ?
C222 C223 H22B 119.6 . . ?
C225 C224 C223 119.5(4) . . ?
C225 C224 H22C 120.2 . . ?
C223 C224 H22C 120.2 . . ?
C224 C225 C226 120.4(5) . . ?
C224 C225 H22D 119.8 . . ?
C226 C225 H22D 119.8 . . ?
C225 C226 C221 120.6(4) . . ?
C225 C226 H22E 119.7 . . ?
C221 C226 H22E 119.7 . . ?
C232 C231 C236 120.0 . . ?
C232 C231 P2 121.9(3) . . ?
C236 C231 P2 118.1(3) . . ?
C231 C232 C233 120.0 . . ?
C231 C232 H23A 120.0 . . ?
C233 C232 H23A 120.0 . . ?
C234 C233 C232 120.0 . . ?
C234 C233 H23B 120.0 . . ?
C232 C233 H23B 120.0 . . ?
C235 C234 C233 120.0 . . ?
C235 C234 H23J 120.0 . . ?
C233 C234 H23J 120.0 . . ?
C234 C235 C236 120.0 . . ?
C234 C235 H23E 120.0 . . ?
C236 C235 H23E 120.0 . . ?
C235 C236 C231 120.0 . . ?
C235 C236 H23F 120.0 . . ?
C231 C236 H23F 120.0 . . ?
C23B C23A C23F 120.0 . . ?
C23B C23A P2 117.4(3) . . ?
C23F C23A P2 122.6(3) . . ?
C23A C23B C23C 120.0 . . ?
C23A C23B H23C 120.0 . . ?
C23C C23B H23C 120.0 . . ?
C23B C23C C23D 120.0 . . ?
C23B C23C H23D 120.0 . . ?
C23D C23C H23D 120.0 . . ?
C23E C23D C23C 120.0 . . ?
C23E C23D H23K 120.0 . . ?
C23C C23D H23K 120.0 . . ?
C23F C23E C23D 120.0 . . ?
C23F C23E H23G 120.0 . . ?
C23D C23E H23G 120.0 . . ?
C23E C23F C23A 120.0 . . ?
C23E C23F H23H 120.0 . . ?
C23A C23F H23H 120.0 . . ?
N2 C21 C22 119.8(3) . . ?
N2 C21 Pd2 117.3(3) . . ?
C22 C21 Pd2 122.8(3) . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22F 119.8 . . ?
C21 C22 H22F 119.8 . . ?
C22 C23 C24 119.2(4) . . ?
C22 C23 H23I 120.4 . . ?
C24 C23 H23I 120.4 . . ?
C25 C24 C23 118.0(4) . . ?
C25 C24 H24A 121.0 . . ?
C23 C24 H24A 121.0 . . ?
N2 C25 C24 122.9(4) . . ?
N2 C25 H25A 118.6 . . ?
C24 C25 H25A 118.6 . . ?
C21 N2 C25 119.6(3) . . ?
C21 N2 Pd1 117.8(2) . . ?
C25 N2 Pd1 122.6(3) . . ?
C6S C5S C7S 70.7(6) 2_476 2_476 ?
C6S C5S C11S 66.6(5) 2_476 2_476 ?
C7S C5S C11S 137.2(7) 2_476 2_476 ?
C6S C5S N1S 115.8(8) 2_476 . ?
C7S C5S N1S 45.2(5) 2_476 . ?
C11S C5S N1S 176.5(8) 2_476 . ?
C6S C5S C4S 124.1(8) 2_476 . ?
C7S C5S C4S 165.0(5) 2_476 . ?
C11S C5S C4S 57.7(6) 2_476 . ?
N1S C5S C4S 120.0 . . ?
C6S C5S C8S 131.9(12) 2_476 2_476 ?
C7S C5S C8S 61.2(6) 2_476 2_476 ?
C11S C5S C8S 161.2(10) 2_476 2_476 ?
N1S C5S C8S 16.0(6) . 2_476 ?
C4S C5S C8S 104.0(6) . 2_476 ?
C6S C5S C6S 2.6(6) 2_476 . ?
C7S C5S C6S 68.1(5) 2_476 . ?
C11S C5S C6S 69.2(5) 2_476 . ?
N1S C5S C6S 113.3(4) . . ?
C4S C5S C6S 126.7(4) . . ?
C8S C5S C6S 129.3(7) 2_476 . ?
C6S C5S C10S 122.9(10) 2_476 2_476 ?
C7S C5S C10S 166.0(9) 2_476 2_476 ?
C11S C5S C10S 56.4(6) 2_476 2_476 ?
N1S C5S C10S 121.1(5) . 2_476 ?
C4S C5S C10S 5.3(10) . 2_476 ?
C8S C5S C10S 105.0(6) 2_476 2_476 ?
C6S C5S C10S 125.5(6) . 2_476 ?
C6S C5S C9S 174.1(14) 2_476 2_476 ?
C7S C5S C9S 114.5(8) 2_476 2_476 ?
C11S C5S C9S 108.1(9) 2_476 2_476 ?
N1S C5S C9S 69.3(6) . 2_476 ?
C4S C5S C9S 50.9(6) . 2_476 ?
C8S C5S C9S 53.3(3) 2_476 2_476 ?
C6S C5S C9S 176.5(8) . 2_476 ?
C10S C5S C9S 51.8(4) 2_476 2_476 ?
C8S N1S C7S 152(3) 2_476 2_476 ?
C8S N1S C1S 28(2) 2_476 . ?
C7S N1S C1S 177.5(12) 2_476 . ?
C8S N1S C5S 93(2) 2_476 . ?
C7S N1S C5S 59.3(9) 2_476 . ?
C1S N1S C5S 120.0 . . ?
C8S N1S C9S 31.3(17) 2_476 2_476 ?
C7S N1S C9S 120.9(12) 2_476 2_476 ?
C1S N1S C9S 58.6(4) . 2_476 ?
C5S N1S C9S 61.6(4) . 2_476 ?
N1S C1S C2S 120.0 . . ?
N1S C1S H1SB 120.0 . . ?
C2S C1S H1SB 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S C8S 90.6(4) . 2_476 ?
C1S C2S C8S 29.4(4) . 2_476 ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C8S C2S H2SA 149.4 2_476 . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C6S C5S 169(3) 2_476 2_476 ?
C6S C6S C7S 112(2) 2_476 . ?
C5S C6S C7S 57.0(6) 2_476 . ?
C6S C6S C11S 128(2) 2_476 . ?
C5S C6S C11S 63.1(6) 2_476 . ?
C7S C6S C11S 120.0 . . ?
C6S C6S C5S 8(2) 2_476 . ?
C5S C6S C5S 177.4(7) 2_476 . ?
C7S C6S C5S 120.5(3) . . ?
C11S C6S C5S 119.5(3) . . ?
C6S C6S C7S 55.4(18) 2_476 2_476 ?
C5S C6S C7S 135.4(11) 2_476 2_476 ?
C7S C6S C7S 167.6(7) . 2_476 ?
C11S C6S C7S 72.4(7) . 2_476 ?
C5S C6S C7S 47.1(6) . 2_476 ?
C6S C6S C11S 42.1(17) 2_476 2_476 ?
C5S C6S C11S 127.0(10) 2_476 2_476 ?
C7S C6S C11S 70.1(7) . 2_476 ?
C11S C6S C11S 169.9(7) . 2_476 ?
C5S C6S C11S 50.4(5) . 2_476 ?
C7S C6S C11S 97.5(7) 2_476 2_476 ?
N1S C7S C5S 75.5(13) 2_476 2_476 ?
N1S C7S F1S 111.9(15) 2_476 . ?
C5S C7S F1S 172.6(8) 2_476 . ?
N1S C7S C6S 127.8(13) 2_476 . ?
C5S C7S C6S 52.3(4) 2_476 . ?
F1S C7S C6S 120.3(6) . . ?
N1S C7S C8S 7.9(13) 2_476 . ?
C5S C7S C8S 67.7(4) 2_476 . ?
F1S C7S C8S 119.7(6) . . ?
C6S C7S C8S 120.0 . . ?
N1S C7S C6S 140.2(16) 2_476 2_476 ?
C5S C7S C6S 64.7(6) 2_476 2_476 ?
F1S C7S C6S 107.9(8) . 2_476 ?
C6S C7S C6S 12.4(5) . 2_476 ?
C8S C7S C6S 132.4(5) . 2_476 ?
N1S C7S C11S 170.5(16) 2_476 2_476 ?
C5S C7S C11S 113.9(8) 2_476 2_476 ?
F1S C7S C11S 58.7(5) . 2_476 ?
C6S C7S C11S 61.6(6) . 2_476 ?
C8S C7S C11S 178.4(6) . 2_476 ?
C6S C7S C11S 49.2(5) 2_476 2_476 ?
C9S C8S C7S 120.0 . . ?
C9S C8S C2S 36.9(9) . 2_476 ?
C7S C8S C2S 156.2(9) . 2_476 ?
C9S C8S H8SA 120.0 . . ?
C7S C8S H8SA 120.0 . . ?
C2S C8S H8SA 83.4 2_476 . ?
C3S C9S C2S 74.2(8) 2_476 2_476 ?
C3S C9S C4S 70.7(16) 2_476 2_476 ?
C2S C9S C4S 144(2) 2_476 2_476 ?
C3S C9S F2S 58.4(12) 2_476 . ?
C2S C9S F2S 17.7(16) 2_476 . ?
C4S C9S F2S 129.0(10) 2_476 . ?
C3S C9S C8S 168(2) 2_476 . ?
C2S C9S C8S 100.0(15) 2_476 . ?
C4S C9S C8S 113.2(6) 2_476 . ?
F2S C9S C8S 117.0(8) . . ?
C3S C9S C10S 65.1(12) 2_476 . ?
C2S C9S C10S 139.3(15) 2_476 . ?
C4S C9S C10S 8.8(11) 2_476 . ?
F2S C9S C10S 122.9(8) . . ?
C8S C9S C10S 120.0 . . ?
C3S C9S C1S 132.5(13) 2_476 2_476 ?
C2S C9S C1S 58.8(10) 2_476 2_476 ?
C4S C9S C1S 153.2(15) 2_476 2_476 ?
F2S C9S C1S 75.8(9) . 2_476 ?
C8S C9S C1S 41.3(6) . 2_476 ?
C10S C9S C1S 161.0(7) . 2_476 ?
C3S C9S C5S 125.8(15) 2_476 2_476 ?
C2S C9S C5S 156(2) 2_476 2_476 ?
C4S C9S C5S 55.5(4) 2_476 2_476 ?
F2S C9S C5S 173.6(11) . 2_476 ?
C8S C9S C5S 57.8(4) . 2_476 ?
C10S C9S C5S 62.2(4) . 2_476 ?
C1S C9S C5S 98.9(9) 2_476 2_476 ?
C3S C9S N1S 168(3) 2_476 2_476 ?
C2S C9S N1S 108.5(18) 2_476 2_476 ?
C4S C9S N1S 104.5(6) 2_476 2_476 ?
F2S C9S N1S 125.7(9) . 2_476 ?
C8S C9S N1S 8.7(4) . 2_476 ?
C10S C9S N1S 111.3(4) . 2_476 ?
C1S C9S N1S 50.0(8) 2_476 2_476 ?
C5S C9S N1S 49.1(3) 2_476 2_476 ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10A 120.0 . . ?
C9S C10S H10A 120.0 . . ?
C10S C11S C6S 120.0 . . ?
C10S C11S H11F 120.0 . . ?
C6S C11S H11F 120.0 . . ?
C7S F1S C11S 75.1(6) . 2_476 ?
C2S F2S C3S 107(3) 2_476 2_476 ?
C2S F2S C9S 63(3) 2_476 . ?
C3S F2S C9S 49.1(10) 2_476 . ?
C2S F2S C1S 15(4) 2_476 2_476 ?
C3S F2S C1S 105.3(11) 2_476 2_476 ?
C9S F2S C1S 57.1(8) . 2_476 ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        29.10
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.124