# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Dr Ramon Vilar'
_publ_contact_author_address     
;
Department of Chemistry
Imperial College London
South Kensington
London
SW7 2AZ
UNITED KINGDOM
;

_publ_contact_author_email       R.VILAR@IMPERIAL.AC.UK

_publ_section_title              
;
Synthesis of two novel dinuclear palladium(I)
complexes and studies of their catalytic activity in amination reactions
;
loop_
_publ_author_name
'Ramon Vilar'
'Ute Christmann'
'Andrew J. P. White'
'David J. Williams'

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 224107'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H48 O P Pd'
_chemical_formula_weight         682.15

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   18.999(3)
_cell_length_b                   9.9530(18)
_cell_length_c                   19.111(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.658(16)
_cell_angle_gamma                90.00
_cell_volume                     3526.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    28
_cell_measurement_theta_min      4.74
_cell_measurement_theta_max      12.56

_exptl_crystal_description       plates
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(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 P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6403
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6208
_reflns_number_gt                3922
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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^)+(0.0373P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6208
_refine_ls_number_parameters     386
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.968
_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
Pd Pd 0.30183(3) 0.42589(5) 0.55607(3) 0.02893(13) Uani 1 1 d . . .
P P 0.29789(9) 0.31306(16) 0.44864(9) 0.0318(3) Uani 1 1 d . . .
C1 C 0.2932(4) 0.6317(7) 0.4594(4) 0.0383(14) Uani 1 1 d . . .
C2 C 0.2433(4) 0.6269(6) 0.5033(4) 0.0381(15) Uani 1 1 d . . .
H2A H 0.2008 0.5763 0.4889 0.046 Uiso 1 1 calc R . .
C3 C 0.2561(5) 0.6966(7) 0.5681(4) 0.0489(18) Uani 1 1 d . . .
H3A H 0.2228 0.6917 0.5979 0.059 Uiso 1 1 calc R . .
C4 C 0.3188(5) 0.7740(8) 0.5885(4) 0.053(2) Uani 1 1 d . . .
H4A H 0.3282 0.8213 0.6321 0.064 Uiso 1 1 calc R . .
C5 C 0.3660(4) 0.7798(7) 0.5444(4) 0.0442(16) Uani 1 1 d . . .
H5A H 0.4078 0.8325 0.5583 0.053 Uiso 1 1 calc R . .
C6 C 0.3548(4) 0.7110(7) 0.4799(4) 0.0434(16) Uani 1 1 d . . .
H6A H 0.3882 0.7177 0.4503 0.052 Uiso 1 1 calc R . .
C7 C 0.2748(3) 0.5699(8) 0.3858(3) 0.0334(12) Uani 1 1 d . . .
C8 C 0.2622(3) 0.6589(7) 0.3272(4) 0.0378(14) Uani 1 1 d . . .
H8A H 0.2675 0.7518 0.3355 0.045 Uiso 1 1 calc R . .
C9 C 0.2422(4) 0.6121(7) 0.2578(4) 0.0388(15) Uani 1 1 d . . .
H9A H 0.2344 0.6725 0.2191 0.047 Uiso 1 1 calc R . .
C10 C 0.2334(4) 0.4740(8) 0.2454(4) 0.0441(16) Uani 1 1 d . . .
H10A H 0.2171 0.4415 0.1985 0.053 Uiso 1 1 calc R . .
C11 C 0.2486(4) 0.3867(7) 0.3014(4) 0.0414(16) Uani 1 1 d . . .
H11A H 0.2447 0.2940 0.2920 0.050 Uiso 1 1 calc R . .
C12 C 0.2698(3) 0.4298(8) 0.3727(3) 0.0332(12) Uani 1 1 d . . .
C13 C 0.3891(4) 0.2563(7) 0.4349(4) 0.0408(15) Uani 1 1 d . . .
C14 C 0.4388(4) 0.3795(8) 0.4574(5) 0.0500(19) Uani 1 1 d . . .
H14A H 0.4871 0.3585 0.4520 0.075 Uiso 1 1 calc R . .
H14B H 0.4400 0.4015 0.5071 0.075 Uiso 1 1 calc R . .
H14C H 0.4202 0.4556 0.4273 0.075 Uiso 1 1 calc R . .
C15 C 0.3933(5) 0.2209(10) 0.3580(4) 0.058(2) Uani 1 1 d . . .
H15A H 0.4421 0.1934 0.3571 0.087 Uiso 1 1 calc R . .
H15B H 0.3804 0.2989 0.3275 0.087 Uiso 1 1 calc R . .
H15C H 0.3602 0.1480 0.3407 0.087 Uiso 1 1 calc R . .
C16 C 0.4167(5) 0.1380(8) 0.4852(5) 0.0542(19) Uani 1 1 d . . .
H16A H 0.4634 0.1093 0.4780 0.081 Uiso 1 1 calc R . .
H16B H 0.3828 0.0640 0.4748 0.081 Uiso 1 1 calc R . .
H16C H 0.4213 0.1662 0.5346 0.081 Uiso 1 1 calc R . .
C17 C 0.2307(4) 0.1717(7) 0.4359(4) 0.0484(17) Uani 1 1 d . . .
C18 C 0.2391(5) 0.0625(9) 0.3801(5) 0.065(2) Uani 1 1 d . . .
H18A H 0.2020 -0.0054 0.3780 0.098 Uiso 1 1 calc R . .
H18B H 0.2863 0.0210 0.3943 0.098 Uiso 1 1 calc R . .
H18C H 0.2342 0.1036 0.3333 0.098 Uiso 1 1 calc R . .
C19 C 0.2356(5) 0.1031(8) 0.5073(5) 0.063(2) Uani 1 1 d . . .
H19A H 0.2012 0.0298 0.5017 0.094 Uiso 1 1 calc R . .
H19B H 0.2248 0.1673 0.5416 0.094 Uiso 1 1 calc R . .
H19C H 0.2840 0.0682 0.5244 0.094 Uiso 1 1 calc R . .
C20 C 0.1548(5) 0.2356(11) 0.4128(6) 0.074(3) Uani 1 1 d . . .
H20A H 0.1184 0.1654 0.4058 0.111 Uiso 1 1 calc R . .
H20B H 0.1515 0.2846 0.3683 0.111 Uiso 1 1 calc R . .
H20C H 0.1469 0.2968 0.4498 0.111 Uiso 1 1 calc R . .
O21 O 0.2507(3) 0.5852(6) 0.7257(3) 0.0483(11) Uani 1 1 d . . .
C21 C 0.2544(4) 0.4798(7) 0.6921(3) 0.0356(14) Uani 1 1 d . . .
C22 C 0.3213(3) 0.4451(7) 0.6716(3) 0.0337(13) Uani 1 1 d . . .
H22A H 0.3549 0.5143 0.6715 0.040 Uiso 1 1 calc R . .
C23 C 0.3397(4) 0.3140(7) 0.6515(3) 0.0340(13) Uani 1 1 d . . .
H23A H 0.3030 0.2543 0.6301 0.041 Uiso 1 1 calc R . .
C24 C 0.4727(2) 0.3600(3) 0.6627(3) 0.0431(15) Uani 1 1 d G . .
H24A H 0.4620 0.4510 0.6522 0.052 Uiso 1 1 calc R . .
C25 C 0.54379(19) 0.3159(5) 0.6767(3) 0.054(2) Uani 1 1 d G . .
H25A H 0.5813 0.3770 0.6756 0.064 Uiso 1 1 calc R . .
C26 C 0.55951(19) 0.1813(5) 0.6923(3) 0.059(2) Uani 1 1 d G . .
H26A H 0.6076 0.1515 0.7018 0.071 Uiso 1 1 calc R . .
C27 C 0.5041(3) 0.0909(4) 0.6939(3) 0.060(2) Uani 1 1 d G . .
H27A H 0.5147 0.0000 0.7044 0.072 Uiso 1 1 calc R . .
C28 C 0.4330(2) 0.1351(4) 0.6798(3) 0.0491(18) Uani 1 1 d G . .
H28A H 0.3955 0.0740 0.6809 0.059 Uiso 1 1 calc R . .
C29 C 0.41726(17) 0.2696(4) 0.6643(2) 0.0329(13) Uani 1 1 d G . .
C30 C 0.1910(4) 0.3908(7) 0.6723(4) 0.0389(16) Uani 1 1 d . . .
H30A H 0.1930 0.3131 0.6449 0.047 Uiso 1 1 calc R . .
C31 C 0.1305(3) 0.4223(9) 0.6940(4) 0.0441(14) Uani 1 1 d . . .
H31A H 0.1331 0.5018 0.7210 0.053 Uiso 1 1 calc R . .
C32 C 0.0047(3) 0.4172(7) 0.7036(4) 0.082(3) Uani 1 1 d G . .
H32A H 0.0120 0.5024 0.7253 0.098 Uiso 1 1 calc R . .
C33 C -0.0627(3) 0.3564(9) 0.6930(5) 0.103(4) Uani 1 1 d G . .
H33A H -0.1009 0.4004 0.7075 0.124 Uiso 1 1 calc R . .
C34 C -0.0735(3) 0.2304(9) 0.6610(5) 0.115(5) Uani 1 1 d G . .
H34A H -0.1190 0.1893 0.6539 0.138 Uiso 1 1 calc R . .
C35 C -0.0170(4) 0.1654(6) 0.6396(5) 0.113(5) Uani 1 1 d G . .
H35A H -0.0243 0.0802 0.6180 0.136 Uiso 1 1 calc R . .
C36 C 0.0504(3) 0.2263(6) 0.6502(4) 0.078(3) Uani 1 1 d G . .
H36A H 0.0886 0.1823 0.6358 0.094 Uiso 1 1 calc R . .
C37 C 0.0612(2) 0.3522(6) 0.6822(4) 0.059(2) Uani 1 1 d G . .
C41 C -0.073(2) 0.279(4) 0.448(3) 0.089(11) Uiso 0.289(13) 1 d PDU A -1
H41A H -0.0616 0.2021 0.4218 0.133 Uiso 0.289(13) 1 calc PR A -1
H41B H -0.1154 0.3240 0.4208 0.133 Uiso 0.289(13) 1 calc PR A -1
H41C H -0.0819 0.2500 0.4939 0.133 Uiso 0.289(13) 1 calc PR A -1
C42 C -0.0102(17) 0.375(3) 0.461(2) 0.072(8) Uiso 0.289(13) 1 d PDU A -1
H42A H 0.0327 0.3286 0.4880 0.086 Uiso 0.289(13) 1 calc PR A -1
H42B H -0.0007 0.4025 0.4150 0.086 Uiso 0.289(13) 1 calc PR A -1
C43 C -0.0221(14) 0.498(3) 0.5018(19) 0.064(8) Uiso 0.289(13) 1 d PDU A -1
H43A H -0.0331 0.4700 0.5474 0.076 Uiso 0.289(13) 1 calc PR A -1
H43B H -0.0645 0.5453 0.4744 0.076 Uiso 0.289(13) 1 calc PR A -1
C44 C 0.0404(17) 0.594(3) 0.517(2) 0.083(9) Uiso 0.289(13) 1 d PDU A -1
H44A H 0.0851 0.5440 0.5361 0.099 Uiso 0.289(13) 1 calc PR A -1
H44B H 0.0451 0.6380 0.4726 0.099 Uiso 0.289(13) 1 calc PR A -1
C45 C 0.030(2) 0.696(4) 0.570(2) 0.100(11) Uiso 0.289(13) 1 d PDU A -1
H45A H -0.0219 0.7184 0.5573 0.120 Uiso 0.289(13) 1 calc PR A -1
H45B H 0.0374 0.6492 0.6161 0.120 Uiso 0.289(13) 1 calc PR A -1
C46 C 0.067(3) 0.827(4) 0.585(3) 0.121(17) Uiso 0.289(13) 1 d PDU A -1
H46A H 0.0472 0.8758 0.6203 0.182 Uiso 0.289(13) 1 calc PR A -1
H46B H 0.0613 0.8785 0.5416 0.182 Uiso 0.289(13) 1 calc PR A -1
H46C H 0.1183 0.8107 0.6047 0.182 Uiso 0.289(13) 1 calc PR A -1
C41' C -0.032(3) 0.201(5) 0.446(4) 0.095(16) Uiso 0.211(13) 1 d PDU A -2
H41D H -0.0741 0.1427 0.4389 0.143 Uiso 0.211(13) 1 calc PR A -2
H41E H 0.0066 0.1617 0.4818 0.143 Uiso 0.211(13) 1 calc PR A -2
H41F H -0.0171 0.2130 0.4016 0.143 Uiso 0.211(13) 1 calc PR A -2
C42' C -0.052(2) 0.335(4) 0.473(3) 0.056(10) Uiso 0.211(13) 1 d PDU A -2
H42C H -0.0900 0.3743 0.4357 0.067 Uiso 0.211(13) 1 calc PR A -2
H42D H -0.0713 0.3202 0.5153 0.067 Uiso 0.211(13) 1 calc PR A -2
C43' C 0.008(3) 0.433(5) 0.491(3) 0.065(11) Uiso 0.211(13) 1 d PDU A -2
H43C H 0.0224 0.4582 0.4464 0.078 Uiso 0.211(13) 1 calc PR A -2
H43D H 0.0493 0.3882 0.5216 0.078 Uiso 0.211(13) 1 calc PR A -2
C44' C -0.006(3) 0.560(5) 0.528(3) 0.066(10) Uiso 0.211(13) 1 d PDU A -2
H44C H -0.0289 0.5371 0.5672 0.079 Uiso 0.211(13) 1 calc PR A -2
H44D H -0.0396 0.6156 0.4935 0.079 Uiso 0.211(13) 1 calc PR A -2
C45' C 0.061(2) 0.639(5) 0.556(4) 0.082(11) Uiso 0.211(13) 1 d PDU A -2
H45C H 0.0817 0.6666 0.5158 0.098 Uiso 0.211(13) 1 calc PR A -2
H45D H 0.0963 0.5793 0.5865 0.098 Uiso 0.211(13) 1 calc PR A -2
C46' C 0.051(4) 0.761(6) 0.599(4) 0.107(17) Uiso 0.211(13) 1 d PDU A -2
H46D H 0.0976 0.8058 0.6148 0.160 Uiso 0.211(13) 1 calc PR A -2
H46E H 0.0331 0.7345 0.6404 0.160 Uiso 0.211(13) 1 calc PR A -2
H46F H 0.0176 0.8217 0.5693 0.160 Uiso 0.211(13) 1 calc PR A -2

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
Pd 0.0318(2) 0.02154(19) 0.0327(2) -0.0001(2) 0.00557(15) 0.0011(2)
P 0.0397(8) 0.0256(7) 0.0302(8) 0.0010(6) 0.0076(6) -0.0010(7)
C1 0.036(3) 0.035(3) 0.044(4) -0.002(3) 0.008(3) 0.008(3)
C2 0.042(4) 0.026(3) 0.047(4) 0.003(3) 0.012(3) 0.007(3)
C3 0.071(5) 0.035(4) 0.047(4) 0.005(3) 0.027(4) 0.003(4)
C4 0.085(6) 0.034(4) 0.042(4) -0.008(3) 0.018(4) -0.011(4)
C5 0.059(4) 0.028(3) 0.045(4) -0.006(3) 0.010(3) -0.003(3)
C6 0.046(4) 0.041(4) 0.047(4) -0.006(3) 0.017(3) 0.000(3)
C7 0.021(2) 0.036(3) 0.042(3) -0.003(3) 0.004(2) 0.006(3)
C8 0.036(3) 0.030(3) 0.049(4) 0.004(3) 0.012(3) 0.000(3)
C9 0.038(3) 0.033(3) 0.043(4) 0.009(3) 0.005(3) 0.007(3)
C10 0.047(4) 0.048(4) 0.034(4) -0.002(3) 0.001(3) 0.003(3)
C11 0.047(4) 0.034(4) 0.039(4) -0.003(3) 0.001(3) 0.000(3)
C12 0.030(3) 0.033(3) 0.037(3) 0.010(3) 0.008(2) 0.002(3)
C13 0.053(4) 0.035(3) 0.036(4) 0.002(3) 0.014(3) 0.019(3)
C14 0.040(4) 0.054(4) 0.060(5) 0.006(4) 0.020(4) 0.002(3)
C15 0.064(5) 0.070(5) 0.045(4) 0.000(4) 0.021(4) 0.017(4)
C16 0.062(5) 0.045(4) 0.055(5) 0.012(4) 0.012(4) 0.020(4)
C17 0.056(4) 0.033(3) 0.053(4) -0.005(3) 0.006(3) -0.015(3)
C18 0.093(6) 0.040(4) 0.057(5) -0.008(4) 0.005(4) -0.015(5)
C19 0.086(6) 0.044(5) 0.059(5) -0.003(4) 0.018(4) -0.025(4)
C20 0.058(5) 0.074(6) 0.082(7) 0.006(5) 0.000(5) -0.030(5)
O21 0.056(3) 0.040(3) 0.053(3) -0.016(3) 0.020(2) 0.001(3)
C21 0.041(3) 0.037(3) 0.028(3) -0.001(3) 0.006(3) 0.004(3)
C22 0.036(3) 0.032(3) 0.036(3) 0.001(3) 0.011(2) 0.002(3)
C23 0.037(3) 0.037(3) 0.028(3) 0.000(3) 0.007(2) -0.002(3)
C24 0.043(4) 0.045(4) 0.040(4) 0.004(3) 0.005(3) 0.001(3)
C25 0.043(4) 0.078(6) 0.043(4) 0.013(4) 0.014(3) 0.008(4)
C26 0.044(4) 0.080(6) 0.056(5) 0.026(4) 0.017(3) 0.029(4)
C27 0.074(5) 0.053(5) 0.057(5) 0.021(4) 0.020(4) 0.038(5)
C28 0.060(5) 0.040(4) 0.049(4) 0.011(3) 0.015(4) 0.009(3)
C29 0.039(3) 0.036(3) 0.024(3) 0.002(2) 0.007(2) 0.010(3)
C30 0.045(4) 0.039(4) 0.033(3) -0.001(3) 0.009(3) 0.004(3)
C31 0.036(3) 0.052(4) 0.044(3) 0.005(4) 0.010(3) 0.006(4)
C32 0.049(5) 0.117(9) 0.079(6) -0.024(8) 0.015(4) 0.002(6)
C33 0.061(7) 0.125(11) 0.129(12) -0.018(9) 0.034(7) 0.001(7)
C34 0.051(6) 0.135(13) 0.160(15) 0.019(11) 0.026(8) -0.027(7)
C35 0.074(8) 0.089(9) 0.168(15) 0.024(10) 0.006(8) -0.028(7)
C36 0.051(5) 0.066(6) 0.115(9) 0.018(6) 0.011(5) -0.008(4)
C37 0.043(4) 0.068(6) 0.064(5) 0.021(4) 0.007(4) -0.005(4)

_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
Pd C23 2.124(6) . ?
Pd C22 2.165(6) . ?
Pd P 2.3269(18) . ?
Pd C2 2.401(6) . ?
P C12 1.845(6) . ?
P C17 1.880(7) . ?
P C13 1.895(7) . ?
C1 C6 1.395(10) . ?
C1 C2 1.396(10) . ?
C1 C7 1.505(9) . ?
C2 C3 1.394(11) . ?
C3 C4 1.401(12) . ?
C4 C5 1.358(11) . ?
C5 C6 1.387(10) . ?
C7 C8 1.407(10) . ?
C7 C12 1.417(11) . ?
C8 C9 1.378(10) . ?
C9 C10 1.398(11) . ?
C10 C11 1.360(10) . ?
C11 C12 1.399(10) . ?
C13 C15 1.530(10) . ?
C13 C16 1.538(10) . ?
C13 C14 1.549(11) . ?
C17 C19 1.510(11) . ?
C17 C20 1.549(13) . ?
C17 C18 1.554(12) . ?
O21 C21 1.240(9) . ?
C21 C22 1.450(9) . ?
C21 C30 1.477(10) . ?
C22 C23 1.425(9) . ?
C23 C29 1.505(7) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C30 C31 1.341(10) . ?
C31 C37 1.463(8) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C41 C42 1.503(19) . ?
C42 C43 1.487(19) . ?
C43 C44 1.503(19) . ?
C44 C45 1.481(19) . ?
C45 C46 1.48(2) . ?
C41' C42' 1.49(2) . ?
C42' C43' 1.480(19) . ?
C43' C44' 1.489(19) . ?
C44' C45' 1.49(2) . ?
C45' C46' 1.50(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Pd C22 38.8(2) . . ?
C23 Pd P 116.36(18) . . ?
C22 Pd P 155.15(18) . . ?
C23 Pd C2 146.8(3) . . ?
C22 Pd C2 108.3(2) . . ?
P Pd C2 96.25(18) . . ?
C12 P C17 107.3(3) . . ?
C12 P C13 101.2(3) . . ?
C17 P C13 112.0(4) . . ?
C12 P Pd 109.8(2) . . ?
C17 P Pd 111.4(3) . . ?
C13 P Pd 114.4(2) . . ?
C6 C1 C2 119.3(7) . . ?
C6 C1 C7 120.1(6) . . ?
C2 C1 C7 119.9(6) . . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 Pd 93.8(5) . . ?
C1 C2 Pd 88.2(4) . . ?
C2 C3 C4 119.4(7) . . ?
C5 C4 C3 119.2(7) . . ?
C4 C5 C6 122.5(7) . . ?
C5 C6 C1 118.9(7) . . ?
C8 C7 C12 119.0(6) . . ?
C8 C7 C1 116.8(6) . . ?
C12 C7 C1 124.1(6) . . ?
C9 C8 C7 121.1(6) . . ?
C8 C9 C10 119.5(6) . . ?
C11 C10 C9 119.8(7) . . ?
C10 C11 C12 122.5(7) . . ?
C11 C12 C7 117.9(6) . . ?
C11 C12 P 123.0(6) . . ?
C7 C12 P 118.9(5) . . ?
C15 C13 C16 110.0(6) . . ?
C15 C13 C14 107.0(7) . . ?
C16 C13 C14 109.2(7) . . ?
C15 C13 P 116.3(5) . . ?
C16 C13 P 109.7(5) . . ?
C14 C13 P 104.2(4) . . ?
C19 C17 C20 108.2(8) . . ?
C19 C17 C18 107.9(7) . . ?
C20 C17 C18 108.7(7) . . ?
C19 C17 P 108.4(5) . . ?
C20 C17 P 107.0(5) . . ?
C18 C17 P 116.3(6) . . ?
O21 C21 C22 119.6(6) . . ?
O21 C21 C30 120.3(6) . . ?
C22 C21 C30 120.1(6) . . ?
C23 C22 C21 124.9(6) . . ?
C23 C22 Pd 69.1(4) . . ?
C21 C22 Pd 109.4(4) . . ?
C22 C23 C29 121.0(5) . . ?
C22 C23 Pd 72.1(4) . . ?
C29 C23 Pd 115.3(4) . . ?
C25 C24 C29 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 C23 118.3(4) . . ?
C24 C29 C23 121.7(4) . . ?
C31 C30 C21 119.2(7) . . ?
C30 C31 C37 130.1(8) . . ?
C33 C32 C37 120.0 . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 C31 122.6(5) . . ?
C32 C37 C31 117.4(5) . . ?
C43 C42 C41 114(2) . . ?
C42 C43 C44 115(2) . . ?
C45 C44 C43 110(2) . . ?
C46 C45 C44 127(3) . . ?
C43' C42' C41' 116(3) . . ?
C42' C43' C44' 118(2) . . ?
C43' C44' C45' 113(2) . . ?
C44' C45' C46' 116(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.105

#===END

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 224108'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H27 Br2 P Pd2'
_chemical_formula_weight         671.01

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           Monoclinic
_symmetry_space_group_name_H-M   I2/a

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

_cell_length_a                   16.195(3)
_cell_length_b                   8.037(2)
_cell_length_c                   34.199(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.901(11)
_cell_angle_gamma                90.00
_cell_volume                     4397.8(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      5.09
_cell_measurement_theta_max      11.00

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Very dark brown'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    5.344
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_T_max  0.9031
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(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 P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6512
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         30.01
_reflns_number_total             6418
_reflns_number_gt                3989
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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^)+(0.0313P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6418
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_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 0.26897(3) 0.22827(6) 0.375644(14) 0.02225(10) Uani 1 1 d . . .
Pd2 Pd 0.37067(3) 0.01139(7) 0.410545(15) 0.02791(12) Uani 1 1 d . . .
Br1 Br 0.36804(4) 0.09314(9) 0.337916(19) 0.02882(14) Uani 1 1 d . . .
Br2 Br 0.47218(5) -0.20487(11) 0.43980(2) 0.03889(19) Uani 1 1 d . . .
P P 0.18020(9) 0.4233(2) 0.34393(4) 0.0206(3) Uani 1 1 d . . .
C1 C 0.2317(4) 0.3231(9) 0.42874(17) 0.0280(14) Uani 1 1 d . . .
C2 C 0.2012(5) 0.1585(10) 0.4291(2) 0.0376(17) Uani 1 1 d . . .
H2A H 0.1460 0.1353 0.4174 0.045 Uiso 1 1 calc R . .
C3 C 0.2517(6) 0.0307(12) 0.4464(3) 0.056(3) Uani 1 1 d . . .
H3A H 0.2311 -0.0788 0.4451 0.067 Uiso 1 1 calc R . .
C4 C 0.3336(6) 0.0627(14) 0.4659(3) 0.059(3) Uani 1 1 d . . .
H4A H 0.3665 -0.0226 0.4791 0.070 Uiso 1 1 calc R . .
C5 C 0.3641(5) 0.2246(15) 0.4650(2) 0.056(3) Uani 1 1 d . . .
H5A H 0.4192 0.2469 0.4770 0.068 Uiso 1 1 calc R . .
C6 C 0.3157(5) 0.3544(12) 0.4468(2) 0.0395(18) Uani 1 1 d . . .
H6A H 0.3382 0.4621 0.4465 0.047 Uiso 1 1 calc R . .
C7 C 0.1709(4) 0.4686(9) 0.42194(18) 0.0252(13) Uani 1 1 d . . .
C8 C 0.1482(4) 0.5458(10) 0.4551(2) 0.0336(15) Uani 1 1 d . . .
H8A H 0.1723 0.5111 0.4806 0.040 Uiso 1 1 calc R . .
C9 C 0.0906(5) 0.6721(11) 0.4508(2) 0.0439(19) Uani 1 1 d . . .
H9A H 0.0756 0.7234 0.4734 0.053 Uiso 1 1 calc R . .
C10 C 0.0547(5) 0.7247(12) 0.4137(2) 0.049(2) Uani 1 1 d . . .
H10A H 0.0155 0.8119 0.4110 0.058 Uiso 1 1 calc R . .
C11 C 0.0763(5) 0.6490(10) 0.3807(2) 0.0393(18) Uani 1 1 d . . .
H11A H 0.0508 0.6840 0.3554 0.047 Uiso 1 1 calc R . .
C12 C 0.1359(4) 0.5197(9) 0.38394(17) 0.0246(12) Uani 1 1 d . . .
C13 C 0.2392(4) 0.5908(9) 0.3225(2) 0.0305(14) Uani 1 1 d . . .
C14 C 0.3127(5) 0.6321(12) 0.3546(3) 0.052(2) Uani 1 1 d . . .
H14A H 0.3457 0.7205 0.3454 0.077 Uiso 1 1 calc R . .
H14B H 0.3473 0.5339 0.3605 0.077 Uiso 1 1 calc R . .
H14C H 0.2919 0.6680 0.3783 0.077 Uiso 1 1 calc R . .
C15 C 0.1904(6) 0.7554(11) 0.3134(3) 0.051(2) Uani 1 1 d . . .
H15A H 0.2258 0.8362 0.3029 0.076 Uiso 1 1 calc R . .
H15B H 0.1738 0.7983 0.3375 0.076 Uiso 1 1 calc R . .
H15C H 0.1411 0.7350 0.2940 0.076 Uiso 1 1 calc R . .
C16 C 0.2739(6) 0.5284(12) 0.2862(3) 0.052(2) Uani 1 1 d . . .
H16A H 0.3044 0.6174 0.2757 0.078 Uiso 1 1 calc R . .
H16B H 0.2282 0.4927 0.2662 0.078 Uiso 1 1 calc R . .
H16C H 0.3112 0.4354 0.2937 0.078 Uiso 1 1 calc R . .
C17 C 0.0923(4) 0.3295(10) 0.3083(2) 0.0329(15) Uani 1 1 d . . .
C18 C 0.0351(6) 0.4561(13) 0.2849(3) 0.064(3) Uani 1 1 d . . .
H18B H -0.0087 0.3987 0.2674 0.096 Uiso 1 1 calc R . .
H18C H 0.0671 0.5244 0.2693 0.096 Uiso 1 1 calc R . .
H18D H 0.0102 0.5262 0.3030 0.096 Uiso 1 1 calc R . .
C19 C 0.1315(5) 0.2219(12) 0.2792(2) 0.049(2) Uani 1 1 d . . .
H19A H 0.0877 0.1724 0.2602 0.074 Uiso 1 1 calc R . .
H19D H 0.1647 0.1345 0.2936 0.074 Uiso 1 1 calc R . .
H19B H 0.1671 0.2903 0.2654 0.074 Uiso 1 1 calc R . .
C20 C 0.0437(6) 0.2201(15) 0.3328(3) 0.062(3) Uani 1 1 d . . .
H20A H -0.0032 0.1698 0.3158 0.094 Uiso 1 1 calc R . .
H20B H 0.0232 0.2871 0.3529 0.094 Uiso 1 1 calc R . .
H20C H 0.0800 0.1334 0.3455 0.094 Uiso 1 1 calc R . .

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 0.0229(2) 0.0256(2) 0.01814(19) 0.00301(19) 0.00297(15) 0.00660(19)
Pd2 0.0281(2) 0.0316(3) 0.0236(2) 0.0061(2) 0.00243(17) 0.0098(2)
Br1 0.0320(3) 0.0312(3) 0.0242(3) -0.0014(3) 0.0072(2) 0.0065(3)
Br2 0.0347(4) 0.0455(5) 0.0349(4) 0.0095(3) 0.0005(3) 0.0160(3)
P 0.0215(7) 0.0237(8) 0.0156(6) 0.0018(6) 0.0003(5) 0.0036(6)
C1 0.030(3) 0.038(4) 0.014(3) 0.000(3) 0.001(2) 0.007(3)
C2 0.044(4) 0.033(4) 0.039(4) 0.016(3) 0.017(3) 0.015(3)
C3 0.078(6) 0.052(5) 0.046(5) 0.026(4) 0.042(5) 0.037(5)
C4 0.068(6) 0.076(7) 0.036(4) 0.021(4) 0.022(4) 0.052(6)
C5 0.041(4) 0.104(9) 0.019(3) -0.005(4) -0.011(3) 0.038(5)
C6 0.032(4) 0.059(5) 0.026(3) -0.013(3) -0.001(3) 0.011(4)
C7 0.023(3) 0.033(3) 0.020(3) 0.003(2) 0.004(2) 0.003(3)
C8 0.031(3) 0.043(4) 0.026(3) -0.003(3) 0.003(3) 0.007(3)
C9 0.044(4) 0.049(5) 0.040(4) -0.006(4) 0.012(3) 0.014(4)
C10 0.049(5) 0.055(5) 0.041(4) -0.010(4) 0.006(3) 0.025(4)
C11 0.039(4) 0.045(4) 0.031(3) -0.003(3) -0.002(3) 0.021(3)
C12 0.021(3) 0.032(3) 0.018(3) 0.004(3) -0.003(2) 0.008(3)
C13 0.039(4) 0.021(3) 0.031(3) 0.004(3) 0.005(3) 0.001(3)
C14 0.043(4) 0.050(5) 0.056(5) 0.006(4) -0.009(4) -0.024(4)
C15 0.052(5) 0.039(5) 0.060(5) 0.016(4) 0.003(4) 0.002(4)
C16 0.067(6) 0.051(5) 0.045(5) 0.001(4) 0.034(4) -0.006(5)
C17 0.028(3) 0.037(4) 0.033(3) -0.002(3) 0.003(3) -0.004(3)
C18 0.048(5) 0.065(6) 0.066(6) -0.004(5) -0.033(5) 0.020(5)
C19 0.046(4) 0.058(6) 0.039(4) -0.020(4) -0.007(3) -0.004(4)
C20 0.048(5) 0.085(8) 0.053(5) -0.004(5) 0.005(4) -0.041(5)

_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 C1 2.140(6) . ?
Pd1 P 2.2841(17) . ?
Pd1 C2 2.340(7) . ?
Pd1 Br1 2.4615(9) . ?
Pd1 Pd2 2.5627(8) . ?
Pd1 C6 2.637(7) . ?
Pd2 C4 2.113(8) . ?
Pd2 C3 2.443(8) . ?
Pd2 Br2 2.4931(10) . ?
Pd2 C5 2.545(9) . ?
Pd2 Br1 2.5633(10) . ?
P C12 1.814(6) . ?
P C13 1.866(7) . ?
P C17 1.883(7) . ?
C1 C2 1.412(11) . ?
C1 C6 1.426(10) . ?
C1 C7 1.523(9) . ?
C2 C3 1.387(10) . ?
C3 C4 1.413(15) . ?
C4 C5 1.394(16) . ?
C5 C6 1.392(12) . ?
C7 C8 1.392(9) . ?
C7 C12 1.397(8) . ?
C8 C9 1.370(11) . ?
C9 C10 1.377(12) . ?
C10 C11 1.376(10) . ?
C11 C12 1.412(9) . ?
C13 C16 1.523(10) . ?
C13 C14 1.526(10) . ?
C13 C15 1.548(11) . ?
C17 C18 1.518(11) . ?
C17 C20 1.518(11) . ?
C17 C19 1.527(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
C1 Pd1 P 85.38(18) . . ?
C1 Pd1 C2 36.4(3) . . ?
P Pd1 C2 101.45(18) . . ?
C1 Pd1 Br1 153.36(17) . . ?
P Pd1 Br1 117.85(5) . . ?
C2 Pd1 Br1 136.54(18) . . ?
C1 Pd1 Pd2 95.28(18) . . ?
P Pd1 Pd2 178.95(5) . . ?
C2 Pd1 Pd2 79.54(18) . . ?
Br1 Pd1 Pd2 61.31(3) . . ?
C1 Pd1 C6 32.7(2) . . ?
P Pd1 C6 104.14(19) . . ?
C2 Pd1 C6 58.2(3) . . ?
Br1 Pd1 C6 122.42(16) . . ?
Pd2 Pd1 C6 76.09(18) . . ?
C4 Pd2 C3 35.2(4) . . ?
C4 Pd2 Br2 92.2(2) . . ?
C3 Pd2 Br2 111.42(19) . . ?
C4 Pd2 C5 33.2(4) . . ?
C3 Pd2 C5 57.6(4) . . ?
Br2 Pd2 C5 105.98(18) . . ?
C4 Pd2 Pd1 91.9(2) . . ?
C3 Pd2 Pd1 71.97(19) . . ?
Br2 Pd2 Pd1 175.93(3) . . ?
C5 Pd2 Pd1 77.66(18) . . ?
C4 Pd2 Br1 148.6(2) . . ?
C3 Pd2 Br1 125.0(2) . . ?
Br2 Pd2 Br1 118.60(3) . . ?
C5 Pd2 Br1 122.7(2) . . ?
Pd1 Pd2 Br1 57.40(2) . . ?
Pd1 Br1 Pd2 61.29(2) . . ?
C12 P C13 105.9(3) . . ?
C12 P C17 108.2(3) . . ?
C13 P C17 114.6(3) . . ?
C12 P Pd1 103.2(2) . . ?
C13 P Pd1 111.0(2) . . ?
C17 P Pd1 113.0(3) . . ?
C2 C1 C6 118.2(7) . . ?
C2 C1 C7 120.1(6) . . ?
C6 C1 C7 118.7(7) . . ?
C2 C1 Pd1 79.5(4) . . ?
C6 C1 Pd1 93.2(4) . . ?
C7 C1 Pd1 113.8(4) . . ?
C3 C2 C1 120.9(8) . . ?
C3 C2 Pd1 101.2(5) . . ?
C1 C2 Pd1 64.1(4) . . ?
C2 C3 C4 121.0(10) . . ?
C2 C3 Pd2 107.0(5) . . ?
C4 C3 Pd2 59.5(4) . . ?
C5 C4 C3 118.0(8) . . ?
C5 C4 Pd2 90.7(6) . . ?
C3 C4 Pd2 85.3(5) . . ?
C6 C5 C4 122.1(8) . . ?
C6 C5 Pd2 105.2(5) . . ?
C4 C5 Pd2 56.1(5) . . ?
C5 C6 C1 119.7(9) . . ?
C5 C6 Pd1 100.7(5) . . ?
C1 C6 Pd1 54.1(3) . . ?
C8 C7 C12 120.4(6) . . ?
C8 C7 C1 117.7(6) . . ?
C12 C7 C1 121.9(6) . . ?
C9 C8 C7 120.3(7) . . ?
C8 C9 C10 120.7(7) . . ?
C11 C10 C9 119.7(8) . . ?
C10 C11 C12 121.2(7) . . ?
C7 C12 C11 117.7(6) . . ?
C7 C12 P 115.2(5) . . ?
C11 C12 P 126.9(5) . . ?
C16 C13 C14 108.2(7) . . ?
C16 C13 C15 111.0(7) . . ?
C14 C13 C15 106.0(7) . . ?
C16 C13 P 111.0(5) . . ?
C14 C13 P 105.3(5) . . ?
C15 C13 P 114.8(5) . . ?
C18 C17 C20 110.7(8) . . ?
C18 C17 C19 108.6(7) . . ?
C20 C17 C19 109.6(8) . . ?
C18 C17 P 114.3(6) . . ?
C20 C17 P 106.1(5) . . ?
C19 C17 P 107.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.182

#===END

data_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 224109'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H27 Cl2 P Pd2'
_chemical_formula_weight         582.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.276(2)
_cell_length_b                   15.907(9)
_cell_length_c                   15.125(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.823(19)
_cell_angle_gamma                90.00
_cell_volume                     2176.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    72
_cell_measurement_theta_min      11.15
_cell_measurement_theta_max      25.00

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Very dark brown'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    16.282
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.1199
_exptl_absorpt_correction_T_max  0.5885
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3444
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         60.00
_reflns_number_total             3225
_reflns_number_gt                2556
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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^)+(0.1034P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00035(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3225
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.59803(6) 0.66649(4) 0.38804(4) 0.0319(3) Uani 1 1 d . . .
Pd2 Pd 0.44175(7) 0.54309(4) 0.31655(5) 0.0390(3) Uani 1 1 d . . .
Cl1 Cl 0.6995(3) 0.56352(18) 0.3091(2) 0.0555(7) Uani 1 1 d . . .
Cl2 Cl 0.3307(3) 0.41836(16) 0.24985(19) 0.0488(6) Uani 1 1 d . . .
P P 0.7485(2) 0.77321(14) 0.45373(15) 0.0288(5) Uani 1 1 d . . .
C1 C 0.4432(9) 0.7142(6) 0.4610(6) 0.0293(18) Uani 1 1 d . . .
C2 C 0.3587(8) 0.7257(6) 0.3703(6) 0.0335(19) Uani 1 1 d . . .
H2A H 0.3620 0.7767 0.3408 0.040 Uiso 1 1 calc R . .
C3 C 0.2715(11) 0.6601(7) 0.3263(7) 0.045(2) Uani 1 1 d . . .
H3A H 0.2204 0.6676 0.2666 0.054 Uiso 1 1 calc R . .
C4 C 0.2584(9) 0.5845(6) 0.3685(8) 0.045(2) Uani 1 1 d . . .
H4A H 0.1960 0.5426 0.3389 0.054 Uiso 1 1 calc R . .
C5 C 0.3426(11) 0.5720(7) 0.4583(9) 0.049(3) Uani 1 1 d . . .
H5A H 0.3363 0.5206 0.4866 0.059 Uiso 1 1 calc R . .
C6 C 0.4343(10) 0.6343(6) 0.5053(7) 0.042(2) Uani 1 1 d . . .
H6A H 0.4887 0.6248 0.5639 0.051 Uiso 1 1 calc R . .
C7 C 0.4971(9) 0.7897(6) 0.5203(6) 0.0329(19) Uani 1 1 d . . .
C8 C 0.4071(10) 0.8226(7) 0.5719(8) 0.048(3) Uani 1 1 d . . .
H8A H 0.3182 0.7962 0.5733 0.058 Uiso 1 1 calc R . .
C9 C 0.4471(13) 0.8947(8) 0.6219(9) 0.056(3) Uani 1 1 d . . .
H9A H 0.3858 0.9156 0.6578 0.067 Uiso 1 1 calc R . .
C10 C 0.5748(11) 0.9358(7) 0.6196(8) 0.047(2) Uani 1 1 d . . .
H10A H 0.5982 0.9860 0.6510 0.057 Uiso 1 1 calc R . .
C11 C 0.6696(10) 0.9021(7) 0.5702(7) 0.043(2) Uani 1 1 d . . .
H11A H 0.7589 0.9289 0.5707 0.051 Uiso 1 1 calc R . .
C12 C 0.6338(9) 0.8284(6) 0.5194(6) 0.0306(18) Uani 1 1 d . . .
C13 C 0.9135(10) 0.7349(8) 0.5376(8) 0.047(3) Uani 1 1 d . . .
C14 C 0.8532(16) 0.6677(10) 0.5926(11) 0.081(5) Uani 1 1 d . . .
H14A H 0.9331 0.6443 0.6372 0.122 Uiso 1 1 calc R . .
H14B H 0.8061 0.6240 0.5527 0.122 Uiso 1 1 calc R . .
H14C H 0.7825 0.6928 0.6224 0.122 Uiso 1 1 calc R . .
C15 C 0.9917(13) 0.7987(10) 0.6058(8) 0.063(3) Uani 1 1 d . . .
H15A H 1.0754 0.7727 0.6450 0.095 Uiso 1 1 calc R . .
H15B H 0.9248 0.8188 0.6412 0.095 Uiso 1 1 calc R . .
H15C H 1.0245 0.8449 0.5745 0.095 Uiso 1 1 calc R . .
C16 C 1.0211(15) 0.6934(12) 0.4897(12) 0.085(5) Uani 1 1 d . . .
H16A H 1.1055 0.6740 0.5338 0.127 Uiso 1 1 calc R . .
H16B H 1.0523 0.7333 0.4501 0.127 Uiso 1 1 calc R . .
H16C H 0.9739 0.6466 0.4549 0.127 Uiso 1 1 calc R . .
C17 C 0.7959(11) 0.8481(7) 0.3690(7) 0.044(2) Uani 1 1 d . . .
C18 C 0.9003(16) 0.9203(10) 0.4068(10) 0.072(4) Uani 1 1 d . . .
H18A H 0.9173 0.9543 0.3576 0.108 Uiso 1 1 calc R . .
H18B H 0.9926 0.8978 0.4399 0.108 Uiso 1 1 calc R . .
H18C H 0.8565 0.9540 0.4464 0.108 Uiso 1 1 calc R . .
C19 C 0.8562(15) 0.7995(9) 0.2969(9) 0.064(3) Uani 1 1 d . . .
H19A H 0.8806 0.8383 0.2539 0.096 Uiso 1 1 calc R . .
H19B H 0.7825 0.7608 0.2662 0.096 Uiso 1 1 calc R . .
H19C H 0.9433 0.7689 0.3258 0.096 Uiso 1 1 calc R . .
C20 C 0.6465(15) 0.8844(9) 0.3198(9) 0.063(3) Uani 1 1 d . . .
H20A H 0.6615 0.9237 0.2745 0.094 Uiso 1 1 calc R . .
H20B H 0.6010 0.9126 0.3627 0.094 Uiso 1 1 calc R . .
H20C H 0.5835 0.8397 0.2915 0.094 Uiso 1 1 calc R . .

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 0.0309(4) 0.0335(4) 0.0320(4) -0.0083(3) 0.0083(2) -0.0037(2)
Pd2 0.0391(4) 0.0370(4) 0.0409(5) -0.0114(3) 0.0091(3) -0.0068(3)
Cl1 0.0462(12) 0.0567(15) 0.0699(19) -0.0267(14) 0.0266(11) -0.0040(10)
Cl2 0.0517(12) 0.0372(12) 0.0558(16) -0.0123(11) 0.0081(10) -0.0043(10)
P 0.0263(9) 0.0347(11) 0.0241(11) -0.0046(9) 0.0025(7) -0.0044(8)
C1 0.034(4) 0.029(4) 0.025(5) -0.016(4) 0.007(3) -0.001(3)
C2 0.022(3) 0.051(5) 0.024(5) 0.004(4) -0.002(3) -0.002(3)
C3 0.050(5) 0.051(6) 0.031(5) -0.014(4) 0.005(4) 0.001(4)
C4 0.030(4) 0.037(5) 0.066(7) -0.014(5) 0.005(4) -0.013(4)
C5 0.047(5) 0.035(5) 0.067(8) -0.001(5) 0.016(5) -0.004(4)
C6 0.047(5) 0.036(5) 0.041(6) 0.011(4) 0.004(4) 0.008(4)
C7 0.032(4) 0.036(5) 0.027(5) -0.002(4) -0.001(3) -0.003(3)
C8 0.032(4) 0.058(6) 0.055(7) -0.022(5) 0.012(4) -0.004(4)
C9 0.058(6) 0.058(7) 0.060(7) -0.024(6) 0.027(5) 0.002(5)
C10 0.048(5) 0.040(5) 0.048(7) -0.011(5) 0.000(4) 0.001(4)
C11 0.034(4) 0.043(5) 0.044(6) -0.011(4) -0.005(4) -0.005(4)
C12 0.027(4) 0.034(5) 0.028(4) -0.005(4) 0.002(3) -0.003(3)
C13 0.027(4) 0.062(7) 0.049(7) -0.006(5) -0.001(4) 0.001(4)
C14 0.068(8) 0.087(10) 0.070(10) 0.036(8) -0.024(7) -0.018(7)
C15 0.054(6) 0.090(10) 0.037(6) -0.009(6) -0.012(5) 0.003(6)
C16 0.055(7) 0.102(12) 0.088(11) -0.023(9) -0.007(7) 0.036(8)
C17 0.054(5) 0.047(6) 0.030(5) -0.008(4) 0.010(4) -0.019(4)
C18 0.087(9) 0.074(9) 0.054(8) -0.001(7) 0.014(6) -0.040(8)
C19 0.076(7) 0.074(8) 0.048(7) -0.008(6) 0.027(6) -0.024(7)
C20 0.074(7) 0.064(8) 0.046(7) 0.019(6) 0.004(5) 0.003(6)

_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 C1 2.136(8) . ?
Pd1 P 2.281(2) . ?
Pd1 Cl1 2.344(3) . ?
Pd1 C2 2.371(8) . ?
Pd1 Pd2 2.5354(13) . ?
Pd1 C6 2.628(11) . ?
Pd2 C4 2.130(10) . ?
Pd2 Cl2 2.357(3) . ?
Pd2 Cl1 2.440(2) . ?
Pd2 C3 2.466(10) . ?
Pd2 C5 2.555(12) . ?
P C12 1.832(9) . ?
P C13 1.860(10) . ?
P C17 1.873(11) . ?
C1 C2 1.433(12) . ?
C1 C6 1.447(14) . ?
C1 C7 1.515(12) . ?
C2 C3 1.395(14) . ?
C3 C4 1.379(16) . ?
C4 C5 1.423(17) . ?
C5 C6 1.394(16) . ?
C7 C8 1.368(14) . ?
C7 C12 1.412(12) . ?
C8 C9 1.379(16) . ?
C9 C10 1.360(17) . ?
C10 C11 1.382(16) . ?
C11 C12 1.400(14) . ?
C13 C16 1.508(17) . ?
C13 C15 1.512(16) . ?
C13 C14 1.536(18) . ?
C17 C18 1.528(15) . ?
C17 C20 1.533(16) . ?
C17 C19 1.540(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 P 85.8(2) . . ?
C1 Pd1 Cl1 154.7(2) . . ?
P Pd1 Cl1 117.78(8) . . ?
C1 Pd1 C2 36.6(3) . . ?
P Pd1 C2 102.7(2) . . ?
Cl1 Pd1 C2 133.7(2) . . ?
C1 Pd1 Pd2 96.3(2) . . ?
P Pd1 Pd2 177.19(6) . . ?
Cl1 Pd1 Pd2 59.86(7) . . ?
C2 Pd1 Pd2 80.0(2) . . ?
C1 Pd1 C6 33.4(3) . . ?
P Pd1 C6 103.9(2) . . ?
Cl1 Pd1 C6 124.4(2) . . ?
C2 Pd1 C6 59.2(3) . . ?
Pd2 Pd1 C6 77.0(2) . . ?
C4 Pd2 Cl2 96.3(3) . . ?
C4 Pd2 Cl1 147.9(3) . . ?
Cl2 Pd2 Cl1 115.58(9) . . ?
C4 Pd2 C3 33.9(4) . . ?
Cl2 Pd2 C3 115.9(3) . . ?
Cl1 Pd2 C3 123.3(3) . . ?
C4 Pd2 Pd1 91.8(2) . . ?
Cl2 Pd2 Pd1 171.33(7) . . ?
Cl1 Pd2 Pd1 56.17(6) . . ?
C3 Pd2 Pd1 72.7(2) . . ?
C4 Pd2 C5 33.8(4) . . ?
Cl2 Pd2 C5 107.8(2) . . ?
Cl1 Pd2 C5 123.6(2) . . ?
C3 Pd2 C5 57.3(4) . . ?
Pd1 Pd2 C5 77.3(2) . . ?
Pd1 Cl1 Pd2 63.96(6) . . ?
C12 P C13 106.0(4) . . ?
C12 P C17 108.6(5) . . ?
C13 P C17 113.1(5) . . ?
C12 P Pd1 102.7(3) . . ?
C13 P Pd1 112.6(4) . . ?
C17 P Pd1 112.9(3) . . ?
C2 C1 C6 118.7(8) . . ?
C2 C1 C7 120.3(8) . . ?
C6 C1 C7 117.9(8) . . ?
C2 C1 Pd1 80.7(5) . . ?
C6 C1 Pd1 92.3(6) . . ?
C7 C1 Pd1 114.6(6) . . ?
C3 C2 C1 119.8(9) . . ?
C3 C2 Pd1 100.7(7) . . ?
C1 C2 Pd1 62.7(4) . . ?
C4 C3 C2 122.2(10) . . ?
C4 C3 Pd2 59.5(6) . . ?
C2 C3 Pd2 106.3(6) . . ?
C3 C4 C5 118.5(9) . . ?
C3 C4 Pd2 86.5(6) . . ?
C5 C4 Pd2 89.7(6) . . ?
C6 C5 C4 122.1(10) . . ?
C6 C5 Pd2 105.3(7) . . ?
C4 C5 Pd2 56.5(6) . . ?
C5 C6 C1 118.6(9) . . ?
C5 C6 Pd1 100.0(7) . . ?
C1 C6 Pd1 54.3(5) . . ?
C8 C7 C12 120.1(9) . . ?
C8 C7 C1 118.5(8) . . ?
C12 C7 C1 121.3(8) . . ?
C7 C8 C9 120.5(10) . . ?
C10 C9 C8 121.0(10) . . ?
C9 C10 C11 119.4(10) . . ?
C10 C11 C12 121.3(9) . . ?
C11 C12 C7 117.7(8) . . ?
C11 C12 P 127.1(7) . . ?
C7 C12 P 115.2(7) . . ?
C16 C13 C15 110.6(10) . . ?
C16 C13 C14 108.3(13) . . ?
C15 C13 C14 105.9(11) . . ?
C16 C13 P 110.4(9) . . ?
C15 C13 P 116.3(9) . . ?
C14 C13 P 104.7(7) . . ?
C18 C17 C20 109.2(11) . . ?
C18 C17 C19 110.0(10) . . ?
C20 C17 C19 106.1(10) . . ?
C18 C17 P 116.6(8) . . ?
C20 C17 P 104.3(7) . . ?
C19 C17 P 110.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.186

#===END