# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Dmitri Gelman'
_publ_contact_author_email       DGELMAN@CHEM.CH.HUJI.AC.IL

_publ_section_title              
;
"Diels-Alder Cycloaddition as a New Approach Toward
Stable PC(sp3)P-Metalated Compounds"
;
loop_
_publ_author_name
'Dmitri Gelman'
'Clarite Azerraf'
'Alina Shpruhman'

# Attachment 'Comp5.cif'

data_klarit8m
_database_code_depnum_ccdc_archive 'CCDC 699996'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H33 Cl Ni O4 P2, C4 H8 O'
_chemical_formula_sum            'C48 H41 Cl Ni O5 P2'
_chemical_formula_weight         853.91

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8695(18)
_cell_length_b                   14.914(2)
_cell_length_c                   17.181(3)
_cell_angle_alpha                75.338(2)
_cell_angle_beta                 72.595(2)
_cell_angle_gamma                77.101(3)
_cell_volume                     2538.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26275
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9920
_reflns_number_gt                8683
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 257 50 ' '
2 0.000 0.000 0.500 95 33 ' '
_platon_squeeze_details          
;
;

_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^)+(0.1303P)^2^+5.8683P] 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         9920
_refine_ls_number_parameters     511
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2347
_refine_ls_wR_factor_gt          0.2254
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4170(4) 0.3227(3) 0.3224(2) 0.0139(8) Uani 1 1 d . . .
C2 C 0.3084(4) 0.1784(3) 0.4177(3) 0.0200(9) Uani 1 1 d . . .
H2 H 0.2670 0.1231 0.4529 0.024 Uiso 1 1 calc R . .
C3 C 0.2743(4) 0.3470(3) 0.3687(2) 0.0159(8) Uani 1 1 d . . .
C4 C 0.2038(4) 0.4368(3) 0.3534(3) 0.0173(8) Uani 1 1 d . . .
C5 C 0.0742(4) 0.4534(3) 0.4009(3) 0.0215(9) Uani 1 1 d . . .
H5 H 0.0244 0.5145 0.3935 0.026 Uiso 1 1 calc R . .
C6 C 0.0195(4) 0.3806(4) 0.4585(3) 0.0243(10) Uani 1 1 d . . .
H6 H -0.0672 0.3929 0.4917 0.029 Uiso 1 1 calc R . .
C7 C 0.0892(4) 0.2888(3) 0.4691(3) 0.0217(9) Uani 1 1 d . . .
H7 H 0.0494 0.2391 0.5078 0.026 Uiso 1 1 calc R . .
C8 C 0.2168(4) 0.2722(3) 0.4221(3) 0.0193(9) Uani 1 1 d . . .
C9 C 0.4864(4) 0.2641(3) 0.3886(2) 0.0158(8) Uani 1 1 d . . .
C10 C 0.6039(4) 0.2805(3) 0.3929(3) 0.0176(8) Uani 1 1 d . . .
C11 C 0.6657(5) 0.2205(3) 0.4522(3) 0.0268(10) Uani 1 1 d . . .
H11 H 0.7471 0.2304 0.4557 0.032 Uiso 1 1 calc R . .
C12 C 0.6059(5) 0.1463(3) 0.5059(3) 0.0282(11) Uani 1 1 d . . .
H12 H 0.6458 0.1067 0.5473 0.034 Uiso 1 1 calc R . .
C13 C 0.4888(5) 0.1293(3) 0.4997(3) 0.0257(10) Uani 1 1 d . . .
H13 H 0.4502 0.0775 0.5358 0.031 Uiso 1 1 calc R . .
C14 C 0.4286(4) 0.1884(3) 0.4405(3) 0.0196(9) Uani 1 1 d . . .
C15 C 0.4096(4) 0.2496(3) 0.2754(3) 0.0167(8) Uani 1 1 d . . .
C16 C 0.3543(4) 0.1758(3) 0.3244(3) 0.0177(9) Uani 1 1 d . . .
C17 C 0.4593(4) 0.2702(3) 0.1827(3) 0.0187(9) Uani 1 1 d . . .
C18 C 0.4040(7) 0.3590(5) 0.0601(3) 0.0522(17) Uani 1 1 d . . .
H18A H 0.4662 0.4023 0.0483 0.078 Uiso 1 1 calc R . .
H18B H 0.3267 0.3925 0.0409 0.078 Uiso 1 1 calc R . .
H18C H 0.4451 0.3069 0.0310 0.078 Uiso 1 1 calc R . .
C19 C 0.3384(5) 0.0942(3) 0.2967(3) 0.0236(10) Uani 1 1 d . . .
C20 C 0.3503(9) 0.0289(5) 0.1834(4) 0.062(2) Uani 1 1 d . . .
H20A H 0.4103 -0.0273 0.2006 0.093 Uiso 1 1 calc R . .
H20B H 0.3703 0.0450 0.1224 0.093 Uiso 1 1 calc R . .
H20C H 0.2602 0.0166 0.2059 0.093 Uiso 1 1 calc R . .
C21 C 0.2187(4) 0.5368(3) 0.1823(3) 0.0215(9) Uani 1 1 d . . .
C22 C 0.2770(5) 0.5894(4) 0.1065(3) 0.0349(12) Uani 1 1 d . . .
H22 H 0.3526 0.6147 0.1015 0.042 Uiso 1 1 calc R . .
C23 C 0.2271(6) 0.6059(5) 0.0378(4) 0.0450(15) Uani 1 1 d . . .
H23 H 0.2678 0.6422 -0.0138 0.054 Uiso 1 1 calc R . .
C24 C 0.1168(6) 0.5687(5) 0.0453(4) 0.0430(14) Uani 1 1 d . . .
H24 H 0.0820 0.5790 -0.0014 0.052 Uiso 1 1 calc R . .
C25 C 0.0581(6) 0.5169(5) 0.1203(4) 0.0425(14) Uani 1 1 d . . .
H25 H -0.0180 0.4923 0.1253 0.051 Uiso 1 1 calc R . .
C26 C 0.1085(5) 0.5001(4) 0.1887(3) 0.0314(11) Uani 1 1 d . . .
H26 H 0.0677 0.4635 0.2400 0.038 Uiso 1 1 calc R . .
C27 C 0.2803(5) 0.6226(3) 0.2946(3) 0.0205(9) Uani 1 1 d . . .
C28 C 0.3787(5) 0.6431(3) 0.3206(3) 0.0269(10) Uani 1 1 d . . .
H28 H 0.4568 0.5992 0.3209 0.032 Uiso 1 1 calc R . .
C29 C 0.3639(6) 0.7268(4) 0.3459(3) 0.0367(12) Uani 1 1 d . . .
H29 H 0.4309 0.7394 0.3647 0.044 Uiso 1 1 calc R . .
C30 C 0.2521(6) 0.7919(4) 0.3438(3) 0.0403(14) Uani 1 1 d . . .
H30 H 0.2436 0.8502 0.3593 0.048 Uiso 1 1 calc R . .
C31 C 0.1522(6) 0.7724(4) 0.3193(4) 0.0405(13) Uani 1 1 d . . .
H31 H 0.0738 0.8162 0.3201 0.049 Uiso 1 1 calc R . .
C32 C 0.1669(5) 0.6882(4) 0.2935(3) 0.0323(11) Uani 1 1 d . . .
H32 H 0.0995 0.6755 0.2751 0.039 Uiso 1 1 calc R . .
C33 C 0.8251(4) 0.3236(3) 0.2547(3) 0.0204(9) Uani 1 1 d . . .
C34 C 0.8392(5) 0.2962(4) 0.1800(3) 0.0345(12) Uani 1 1 d . . .
H34 H 0.7662 0.3066 0.1574 0.041 Uiso 1 1 calc R . .
C35 C 0.9594(6) 0.2541(5) 0.1393(4) 0.0462(15) Uani 1 1 d . . .
H35 H 0.9690 0.2350 0.0888 0.055 Uiso 1 1 calc R . .
C36 C 1.0676(6) 0.2395(4) 0.1719(4) 0.0437(14) Uani 1 1 d . . .
H36 H 1.1508 0.2115 0.1434 0.052 Uiso 1 1 calc R . .
C37 C 1.0522(5) 0.2663(4) 0.2460(4) 0.0386(13) Uani 1 1 d . . .
H37 H 1.1246 0.2556 0.2691 0.046 Uiso 1 1 calc R . .
C38 C 0.9302(5) 0.3090(4) 0.2869(3) 0.0272(10) Uani 1 1 d . . .
H38 H 0.9203 0.3281 0.3374 0.033 Uiso 1 1 calc R . .
C39 C 0.6949(4) 0.4611(3) 0.3552(3) 0.0187(9) Uani 1 1 d . . .
C40 C 0.7532(5) 0.5363(4) 0.3020(3) 0.0322(11) Uani 1 1 d . . .
H40 H 0.7788 0.5399 0.2435 0.039 Uiso 1 1 calc R . .
C41 C 0.7737(6) 0.6062(4) 0.3356(4) 0.0372(13) Uani 1 1 d . . .
H41 H 0.8144 0.6571 0.2998 0.045 Uiso 1 1 calc R . .
C42 C 0.7352(6) 0.6015(4) 0.4198(4) 0.0380(13) Uani 1 1 d . . .
H42 H 0.7489 0.6497 0.4420 0.046 Uiso 1 1 calc R . .
C43 C 0.6772(5) 0.5282(4) 0.4727(3) 0.0360(12) Uani 1 1 d . . .
H43 H 0.6507 0.5255 0.5310 0.043 Uiso 1 1 calc R . .
C44 C 0.6573(5) 0.4576(4) 0.4401(3) 0.0269(10) Uani 1 1 d . . .
H44 H 0.6175 0.4065 0.4765 0.032 Uiso 1 1 calc R . .
Cl1 Cl 0.60010(12) 0.53201(8) 0.14894(7) 0.0283(3) Uani 1 1 d . . .
Ni1 Ni 0.49859(5) 0.43074(4) 0.25242(3) 0.01360(17) Uani 1 1 d . . .
O1 O 0.5707(4) 0.2489(3) 0.1459(2) 0.0388(9) Uani 1 1 d . . .
O2 O 0.3658(4) 0.3227(3) 0.1486(2) 0.0345(9) Uani 1 1 d . . .
O3 O 0.3012(5) 0.0248(3) 0.3434(2) 0.0443(10) Uani 1 1 d . . .
O4 O 0.3654(4) 0.1064(3) 0.2146(2) 0.0410(10) Uani 1 1 d . . .
P1 P 0.29970(11) 0.51033(7) 0.26607(7) 0.0164(3) Uani 1 1 d . . .
P2 P 0.66293(10) 0.37424(8) 0.30868(7) 0.0162(2) Uani 1 1 d . . .
O5 O 0.5387(12) 0.7958(10) 0.1167(8) 0.096(4) Uiso 0.50 1 d PD . .
C45 C 0.5828(13) 0.8551(12) 0.0361(9) 0.084(5) Uiso 0.50 1 d PD . .
H45A H 0.5679 0.9219 0.0401 0.101 Uiso 0.50 1 calc PR . .
H45B H 0.5393 0.8485 -0.0048 0.101 Uiso 0.50 1 calc PR . .
C46 C 0.7265(14) 0.8157(14) 0.0143(11) 0.085(5) Uiso 0.50 1 d PD . .
H46A H 0.7785 0.8675 -0.0080 0.102 Uiso 0.50 1 calc PR . .
H46B H 0.7459 0.7778 -0.0289 0.102 Uiso 0.50 1 calc PR . .
C47 C 0.7626(18) 0.7543(19) 0.0928(10) 0.143(10) Uiso 0.50 1 d PD . .
H47A H 0.7840 0.6872 0.0891 0.172 Uiso 0.50 1 calc PR . .
H47B H 0.8378 0.7732 0.1022 0.172 Uiso 0.50 1 calc PR . .
C48 C 0.6401(12) 0.7726(11) 0.1607(9) 0.063(4) Uiso 0.50 1 d PD . .
H48A H 0.6276 0.7162 0.2055 0.076 Uiso 0.50 1 calc PR . .
H48B H 0.6424 0.8256 0.1850 0.076 Uiso 0.50 1 calc PR . .
O6 O 0.2894(11) -0.0551(7) 0.7144(8) 0.083(3) Uiso 0.50 1 d PD . .
C55 C 0.1478(11) -0.0400(9) 0.7392(13) 0.090(6) Uiso 0.50 1 d PD . .
H55A H 0.1158 -0.0610 0.8002 0.109 Uiso 0.50 1 calc PR . .
H55B H 0.1137 -0.0757 0.7111 0.109 Uiso 0.50 1 calc PR . .
C56 C 0.1032(11) 0.0640(9) 0.7140(10) 0.067(4) Uiso 0.50 1 d PD . .
H56A H 0.0319 0.0874 0.7591 0.080 Uiso 0.50 1 calc PR . .
H56B H 0.0715 0.0778 0.6632 0.080 Uiso 0.50 1 calc PR . .
C57 C 0.2237(9) 0.1097(7) 0.6974(7) 0.038(2) Uiso 0.50 1 d PD . .
H57A H 0.2541 0.1377 0.6377 0.046 Uiso 0.50 1 calc PR . .
H57B H 0.2051 0.1590 0.7305 0.046 Uiso 0.50 1 calc PR . .
C58 C 0.3235(11) 0.0290(6) 0.7247(9) 0.053(3) Uiso 0.50 1 d PD . .
H58A H 0.4124 0.0378 0.6899 0.064 Uiso 0.50 1 calc PR . .
H58B H 0.3210 0.0246 0.7836 0.064 Uiso 0.50 1 calc PR . .

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
C1 0.017(2) 0.0143(19) 0.0117(19) -0.0057(15) -0.0029(16) -0.0027(15)
C2 0.025(2) 0.018(2) 0.017(2) -0.0032(16) -0.0022(17) -0.0084(17)
C3 0.019(2) 0.022(2) 0.0118(19) -0.0070(16) -0.0053(16) -0.0071(17)
C4 0.022(2) 0.019(2) 0.015(2) -0.0025(16) -0.0073(17) -0.0081(17)
C5 0.018(2) 0.026(2) 0.025(2) -0.0168(19) -0.0041(18) -0.0014(18)
C6 0.016(2) 0.037(3) 0.022(2) -0.014(2) 0.0001(18) -0.0065(19)
C7 0.022(2) 0.031(2) 0.016(2) -0.0070(18) 0.0009(17) -0.0162(19)
C8 0.023(2) 0.024(2) 0.014(2) -0.0070(17) -0.0032(17) -0.0090(18)
C9 0.022(2) 0.014(2) 0.0114(19) -0.0063(15) -0.0035(16) -0.0014(16)
C10 0.018(2) 0.019(2) 0.016(2) -0.0033(16) -0.0045(16) -0.0036(16)
C11 0.029(3) 0.030(3) 0.026(2) -0.004(2) -0.017(2) -0.002(2)
C12 0.043(3) 0.020(2) 0.023(2) 0.0003(18) -0.019(2) 0.000(2)
C13 0.043(3) 0.017(2) 0.018(2) 0.0002(17) -0.008(2) -0.0075(19)
C14 0.027(2) 0.017(2) 0.016(2) -0.0067(16) -0.0048(18) -0.0028(17)
C15 0.018(2) 0.016(2) 0.018(2) -0.0064(16) -0.0059(17) -0.0005(16)
C16 0.020(2) 0.016(2) 0.019(2) -0.0069(16) -0.0043(17) -0.0047(16)
C17 0.022(2) 0.018(2) 0.019(2) -0.0084(17) -0.0044(18) -0.0024(17)
C18 0.072(5) 0.056(4) 0.019(3) -0.002(3) -0.013(3) 0.004(3)
C19 0.031(2) 0.017(2) 0.028(2) -0.0053(18) -0.015(2) -0.0033(18)
C20 0.112(6) 0.041(4) 0.053(4) -0.028(3) -0.036(4) -0.011(4)
C21 0.026(2) 0.020(2) 0.020(2) -0.0050(17) -0.0110(18) 0.0005(18)
C22 0.034(3) 0.048(3) 0.024(3) 0.006(2) -0.013(2) -0.017(2)
C23 0.045(3) 0.064(4) 0.024(3) 0.007(3) -0.014(2) -0.015(3)
C24 0.045(3) 0.059(4) 0.030(3) -0.003(3) -0.023(3) -0.007(3)
C25 0.040(3) 0.061(4) 0.038(3) -0.009(3) -0.018(3) -0.021(3)
C26 0.032(3) 0.043(3) 0.023(2) -0.003(2) -0.010(2) -0.016(2)
C27 0.028(2) 0.015(2) 0.017(2) -0.0028(16) -0.0054(18) -0.0034(17)
C28 0.032(3) 0.024(2) 0.026(2) -0.0097(19) -0.006(2) -0.003(2)
C29 0.046(3) 0.032(3) 0.038(3) -0.014(2) -0.011(3) -0.010(2)
C30 0.064(4) 0.028(3) 0.031(3) -0.015(2) -0.003(3) -0.013(3)
C31 0.048(3) 0.025(3) 0.044(3) -0.011(2) -0.013(3) 0.008(2)
C32 0.032(3) 0.030(3) 0.037(3) -0.010(2) -0.014(2) 0.002(2)
C33 0.016(2) 0.024(2) 0.022(2) -0.0050(18) -0.0027(17) -0.0059(17)
C34 0.027(3) 0.053(3) 0.028(3) -0.017(2) -0.011(2) -0.002(2)
C35 0.034(3) 0.067(4) 0.040(3) -0.029(3) -0.006(3) 0.002(3)
C36 0.027(3) 0.049(4) 0.049(4) -0.021(3) 0.001(3) 0.004(2)
C37 0.020(2) 0.050(3) 0.050(3) -0.014(3) -0.013(2) -0.004(2)
C38 0.021(2) 0.032(3) 0.032(3) -0.011(2) -0.010(2) -0.0039(19)
C39 0.016(2) 0.021(2) 0.023(2) -0.0061(17) -0.0081(17) -0.0030(16)
C40 0.032(3) 0.034(3) 0.037(3) -0.009(2) -0.011(2) -0.013(2)
C41 0.044(3) 0.030(3) 0.047(3) -0.010(2) -0.014(3) -0.018(2)
C42 0.039(3) 0.035(3) 0.054(4) -0.024(3) -0.023(3) -0.003(2)
C43 0.040(3) 0.044(3) 0.032(3) -0.019(2) -0.013(2) -0.004(2)
C44 0.026(2) 0.030(3) 0.028(3) -0.010(2) -0.005(2) -0.008(2)
Cl1 0.0296(6) 0.0295(6) 0.0225(6) 0.0065(4) -0.0051(5) -0.0134(5)
Ni1 0.0139(3) 0.0141(3) 0.0130(3) -0.0015(2) -0.0035(2) -0.0040(2)
O1 0.031(2) 0.055(3) 0.0241(19) -0.0097(17) 0.0001(16) -0.0025(18)
O2 0.033(2) 0.042(2) 0.0223(18) -0.0045(15) -0.0086(15) 0.0061(16)
O3 0.080(3) 0.0223(19) 0.037(2) -0.0016(16) -0.018(2) -0.0227(19)
O4 0.074(3) 0.0281(19) 0.030(2) -0.0127(16) -0.0148(19) -0.0173(19)
P1 0.0187(5) 0.0147(5) 0.0169(5) -0.0038(4) -0.0058(4) -0.0026(4)
P2 0.0152(5) 0.0191(5) 0.0163(5) -0.0036(4) -0.0054(4) -0.0044(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
C1 C3 1.525(6) . ?
C1 C9 1.531(6) . ?
C1 C15 1.540(5) . ?
C1 Ni1 1.961(4) . ?
C2 C14 1.519(6) . ?
C2 C8 1.530(6) . ?
C2 C16 1.538(6) . ?
C2 H2 1.0000 . ?
C3 C8 1.388(6) . ?
C3 C4 1.391(6) . ?
C4 C5 1.403(6) . ?
C4 P1 1.812(4) . ?
C5 C6 1.379(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(6) . ?
C7 H7 0.9500 . ?
C9 C10 1.379(6) . ?
C9 C14 1.391(6) . ?
C10 C11 1.403(6) . ?
C10 P2 1.811(4) . ?
C11 C12 1.395(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(6) . ?
C13 H13 0.9500 . ?
C15 C16 1.343(6) . ?
C15 C17 1.495(6) . ?
C16 C19 1.474(6) . ?
C17 O1 1.199(6) . ?
C17 O2 1.325(6) . ?
C18 O2 1.444(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O3 1.204(6) . ?
C19 O4 1.324(6) . ?
C20 O4 1.451(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.388(7) . ?
C21 C26 1.389(7) . ?
C21 P1 1.821(4) . ?
C22 C23 1.388(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.392(7) . ?
C27 C32 1.394(7) . ?
C27 P1 1.812(4) . ?
C28 C29 1.385(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.367(6) . ?
C33 C34 1.398(7) . ?
C33 P2 1.822(4) . ?
C34 C35 1.379(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.382(7) . ?
C39 C40 1.395(7) . ?
C39 P2 1.825(4) . ?
C40 C41 1.398(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.369(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.372(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
Cl1 Ni1 2.2069(12) . ?
Ni1 P2 2.1872(12) . ?
Ni1 P1 2.1977(12) . ?
O5 C45 1.4499(10) . ?
O5 C48 1.4500(10) . ?
C45 C46 1.5096(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.5298(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.5100(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O6 C55 1.4497(11) . ?
O6 C58 1.4500(10) . ?
C55 C56 1.5096(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.5295(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.5099(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?

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
C3 C1 C9 105.8(3) . . ?
C3 C1 C15 101.8(3) . . ?
C9 C1 C15 103.2(3) . . ?
C3 C1 Ni1 114.7(3) . . ?
C9 C1 Ni1 114.6(3) . . ?
C15 C1 Ni1 115.2(3) . . ?
C14 C2 C8 105.8(3) . . ?
C14 C2 C16 105.1(3) . . ?
C8 C2 C16 104.5(3) . . ?
C14 C2 H2 113.5 . . ?
C8 C2 H2 113.5 . . ?
C16 C2 H2 113.5 . . ?
C8 C3 C4 122.2(4) . . ?
C8 C3 C1 115.6(4) . . ?
C4 C3 C1 122.0(4) . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 P1 110.1(3) . . ?
C5 C4 P1 131.7(4) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 118.8(4) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C3 119.3(4) . . ?
C7 C8 C2 128.5(4) . . ?
C3 C8 C2 112.1(4) . . ?
C10 C9 C14 121.7(4) . . ?
C10 C9 C1 122.4(4) . . ?
C14 C9 C1 115.7(4) . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 P2 110.8(3) . . ?
C11 C10 P2 129.6(4) . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 119.3(4) . . ?
C13 C14 C2 128.5(4) . . ?
C9 C14 C2 112.1(4) . . ?
C16 C15 C17 128.4(4) . . ?
C16 C15 C1 114.4(4) . . ?
C17 C15 C1 117.2(4) . . ?
C15 C16 C19 126.0(4) . . ?
C15 C16 C2 114.9(4) . . ?
C19 C16 C2 119.1(4) . . ?
O1 C17 O2 125.6(4) . . ?
O1 C17 C15 124.1(4) . . ?
O2 C17 C15 110.0(4) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 O4 123.3(4) . . ?
O3 C19 C16 123.9(4) . . ?
O4 C19 C16 112.8(4) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.8(4) . . ?
C22 C21 P1 117.9(4) . . ?
C26 C21 P1 123.1(4) . . ?
C21 C22 C23 121.2(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 119.1(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.1(5) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C32 119.0(4) . . ?
C28 C27 P1 119.6(4) . . ?
C32 C27 P1 121.3(4) . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.1(5) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C38 C33 C34 120.1(4) . . ?
C38 C33 P2 121.6(4) . . ?
C34 C33 P2 118.2(3) . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.3(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 119.4(5) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.4(5) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C44 C39 C40 119.4(4) . . ?
C44 C39 P2 122.5(3) . . ?
C40 C39 P2 118.0(4) . . ?
C39 C40 C41 119.4(5) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.8(5) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 119.5(5) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C39 C44 C43 120.6(5) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C1 Ni1 P2 87.39(12) . . ?
C1 Ni1 P1 86.60(12) . . ?
P2 Ni1 P1 146.64(5) . . ?
C1 Ni1 Cl1 165.57(12) . . ?
P2 Ni1 Cl1 96.04(5) . . ?
P1 Ni1 Cl1 97.86(5) . . ?
C17 O2 C18 116.3(4) . . ?
C19 O4 C20 115.5(4) . . ?
C4 P1 C27 107.1(2) . . ?
C4 P1 C21 106.7(2) . . ?
C27 P1 C21 104.1(2) . . ?
C4 P1 Ni1 103.07(15) . . ?
C27 P1 Ni1 113.83(16) . . ?
C21 P1 Ni1 121.16(15) . . ?
C10 P2 C33 105.2(2) . . ?
C10 P2 C39 107.3(2) . . ?
C33 P2 C39 103.7(2) . . ?
C10 P2 Ni1 103.60(14) . . ?
C33 P2 Ni1 124.92(15) . . ?
C39 P2 Ni1 110.97(14) . . ?
C45 O5 C48 109.5(12) . . ?
O5 C45 C46 100.9(12) . . ?
O5 C45 H45A 111.6 . . ?
C46 C45 H45A 111.6 . . ?
O5 C45 H45B 111.6 . . ?
C46 C45 H45B 111.6 . . ?
H45A C45 H45B 109.4 . . ?
C45 C46 C47 108.9(14) . . ?
C45 C46 H46A 109.9 . . ?
C47 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
C47 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C48 C47 C46 103.0(14) . . ?
C48 C47 H47A 111.2 . . ?
C46 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
O5 C48 C47 102.5(13) . . ?
O5 C48 H48A 111.3 . . ?
C47 C48 H48A 111.3 . . ?
O5 C48 H48B 111.3 . . ?
C47 C48 H48B 111.3 . . ?
H48A C48 H48B 109.2 . . ?
C55 O6 C58 104.1(11) . . ?
O6 C55 C56 106.9(11) . . ?
O6 C55 H55A 110.3 . . ?
C56 C55 H55A 110.3 . . ?
O6 C55 H55B 110.3 . . ?
C56 C55 H55B 110.3 . . ?
H55A C55 H55B 108.6 . . ?
C55 C56 C57 105.3(10) . . ?
C55 C56 H56A 110.7 . . ?
C57 C56 H56A 110.7 . . ?
C55 C56 H56B 110.7 . . ?
C57 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
C58 C57 C56 103.5(9) . . ?
C58 C57 H57A 111.1 . . ?
C56 C57 H57A 111.1 . . ?
C58 C57 H57B 111.1 . . ?
C56 C57 H57B 111.1 . . ?
H57A C57 H57B 109.0 . . ?
O6 C58 C57 106.4(9) . . ?
O6 C58 H58A 110.5 . . ?
C57 C58 H58A 110.5 . . ?
O6 C58 H58B 110.5 . . ?
C57 C58 H58B 110.5 . . ?
H58A C58 H58B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.018
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.149


# Attachment 'Comp4.cif'

data_elena21m
_database_code_depnum_ccdc_archive 'CCDC 699997'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H33 Cl O4 P2 Pd'
_chemical_formula_sum            'C44 H33 Cl O4 P2 Pd'
_chemical_formula_weight         829.49

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'
Cl Cl 0.1484 0.1585 '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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.3159(5)
_cell_length_b                   11.2104(7)
_cell_length_c                   38.813(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3618.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(1)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40630
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7909
_reflns_number_gt                7664
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.0381P)^2^+0.6627P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_number_reflns         7909
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8317(4) 0.9156(3) 0.90641(8) 0.0153(7) Uani 1 1 d . . .
C2 C 0.9196(4) 1.0339(3) 0.96166(8) 0.0182(7) Uani 1 1 d . . .
H2 H 0.9512 1.0792 0.9828 0.022 Uiso 1 1 calc R . .
C3 C 0.9275(4) 1.0287(3) 0.89920(8) 0.0166(7) Uani 1 1 d . . .
C4 C 0.9479(4) 1.0754(3) 0.86687(9) 0.0176(7) Uani 1 1 d . . .
C5 C 1.0399(4) 1.1795(3) 0.86263(9) 0.0238(7) Uani 1 1 d . . .
H5 H 1.0566 1.2120 0.8403 0.029 Uiso 1 1 calc R . .
C6 C 1.1061(4) 1.2340(3) 0.89129(9) 0.0247(8) Uani 1 1 d . . .
H6 H 1.1743 1.3013 0.8884 0.030 Uiso 1 1 calc R . .
C7 C 1.0740(4) 1.1914(3) 0.92472(9) 0.0220(7) Uani 1 1 d . . .
H7 H 1.1147 1.2320 0.9444 0.026 Uiso 1 1 calc R . .
C8 C 0.9820(4) 1.0895(3) 0.92840(8) 0.0176(7) Uani 1 1 d . . .
C9 C 0.9261(4) 0.8421(3) 0.93267(8) 0.0165(7) Uani 1 1 d . . .
C10 C 0.9472(4) 0.7207(3) 0.93023(9) 0.0199(7) Uani 1 1 d . . .
C11 C 1.0325(5) 0.6603(3) 0.95599(9) 0.0271(8) Uani 1 1 d . . .
H11 H 1.0497 0.5767 0.9543 0.033 Uiso 1 1 calc R . .
C12 C 1.0916(5) 0.7231(3) 0.98386(10) 0.0302(9) Uani 1 1 d . . .
H12 H 1.1521 0.6826 1.0010 0.036 Uiso 1 1 calc R . .
C13 C 1.0636(4) 0.8457(3) 0.98717(9) 0.0251(8) Uani 1 1 d . . .
H13 H 1.1027 0.8881 1.0066 0.030 Uiso 1 1 calc R . .
C14 C 0.9780(4) 0.9045(3) 0.96165(8) 0.0195(7) Uani 1 1 d . . .
C15 C 0.6906(4) 0.9638(3) 0.92834(8) 0.0166(7) Uani 1 1 d . . .
C16 C 0.7362(4) 1.0241(3) 0.95673(8) 0.0181(6) Uani 1 1 d . . .
C17 C 0.5248(4) 0.9339(3) 0.91601(8) 0.0195(7) Uani 1 1 d . . .
C18 C 0.3513(5) 0.9691(4) 0.86901(11) 0.0460(11) Uani 1 1 d . . .
H18A H 0.3728 0.8904 0.8591 0.069 Uiso 1 1 calc R . .
H18B H 0.3346 1.0271 0.8505 0.069 Uiso 1 1 calc R . .
H18C H 0.2547 0.9652 0.8834 0.069 Uiso 1 1 calc R . .
C19 C 0.6282(4) 1.0768(3) 0.98281(9) 0.0181(7) Uani 1 1 d . . .
C20 C 0.3574(5) 1.1128(3) 0.99808(9) 0.0291(8) Uani 1 1 d . . .
H20A H 0.3694 1.0674 1.0195 0.044 Uiso 1 1 calc R . .
H20B H 0.2489 1.1010 0.9889 0.044 Uiso 1 1 calc R . .
H20C H 0.3745 1.1978 1.0027 0.044 Uiso 1 1 calc R . .
C21 C 0.6929(4) 1.0962(3) 0.81592(8) 0.0235(8) Uani 1 1 d . . .
C22 C 0.6255(5) 1.0714(4) 0.78383(10) 0.0334(9) Uani 1 1 d . . .
H22 H 0.6602 1.0040 0.7710 0.040 Uiso 1 1 calc R . .
C23 C 0.5076(5) 1.1457(4) 0.77082(11) 0.0404(11) Uani 1 1 d . . .
H23 H 0.4625 1.1298 0.7488 0.048 Uiso 1 1 calc R . .
C24 C 0.4549(6) 1.2426(4) 0.78942(12) 0.0472(12) Uani 1 1 d . . .
H24 H 0.3749 1.2937 0.7801 0.057 Uiso 1 1 calc R . .
C25 C 0.5180(6) 1.2658(4) 0.82171(13) 0.0494(12) Uani 1 1 d . . .
H25 H 0.4789 1.3306 0.8350 0.059 Uiso 1 1 calc R . .
C26 C 0.6387(5) 1.1932(4) 0.83426(10) 0.0351(9) Uani 1 1 d . . .
H26 H 0.6854 1.2107 0.8560 0.042 Uiso 1 1 calc R . .
C27 C 0.9829(4) 0.9674(3) 0.79921(8) 0.0235(8) Uani 1 1 d . . .
C28 C 1.0654(5) 0.8596(4) 0.79820(11) 0.0355(10) Uani 1 1 d . . .
H28 H 1.0410 0.7989 0.8144 0.043 Uiso 1 1 calc R . .
C29 C 1.1830(5) 0.8407(4) 0.77356(11) 0.0470(11) Uani 1 1 d . . .
H29 H 1.2393 0.7669 0.7729 0.056 Uiso 1 1 calc R . .
C30 C 1.2183(6) 0.9284(5) 0.75014(11) 0.0525(13) Uani 1 1 d . . .
H30 H 1.2988 0.9152 0.7332 0.063 Uiso 1 1 calc R . .
C31 C 1.1374(6) 1.0359(5) 0.75100(11) 0.0471(12) Uani 1 1 d . . .
H31 H 1.1624 1.0964 0.7347 0.057 Uiso 1 1 calc R . .
C32 C 1.0199(5) 1.0552(4) 0.77558(9) 0.0323(9) Uani 1 1 d . . .
H32 H 0.9644 1.1292 0.7762 0.039 Uiso 1 1 calc R . .
C33 C 0.7215(4) 0.5368(3) 0.90734(8) 0.0199(7) Uani 1 1 d . . .
C34 C 0.5662(5) 0.5665(3) 0.91861(10) 0.0317(9) Uani 1 1 d . . .
H34 H 0.5315 0.6472 0.9178 0.038 Uiso 1 1 calc R . .
C35 C 0.4631(5) 0.4796(4) 0.93092(12) 0.0389(10) Uani 1 1 d . . .
H35 H 0.3581 0.5006 0.9384 0.047 Uiso 1 1 calc R . .
C36 C 0.5133(5) 0.3624(4) 0.93230(10) 0.0356(10) Uani 1 1 d . . .
H36 H 0.4425 0.3027 0.9408 0.043 Uiso 1 1 calc R . .
C37 C 0.6656(5) 0.3311(3) 0.92144(9) 0.0320(8) Uani 1 1 d . . .
H37 H 0.6994 0.2503 0.9224 0.038 Uiso 1 1 calc R . .
C38 C 0.7696(5) 0.4183(3) 0.90905(9) 0.0267(8) Uani 1 1 d . . .
H38 H 0.8745 0.3966 0.9017 0.032 Uiso 1 1 calc R . .
C39 C 1.0116(4) 0.5915(3) 0.86713(9) 0.0227(7) Uani 1 1 d . . .
C40 C 0.9774(5) 0.5138(3) 0.84017(10) 0.0299(9) Uani 1 1 d . . .
H40 H 0.8710 0.4850 0.8370 0.036 Uiso 1 1 calc R . .
C41 C 1.0994(6) 0.4784(4) 0.81794(10) 0.0412(11) Uani 1 1 d . . .
H41 H 1.0776 0.4224 0.8002 0.049 Uiso 1 1 calc R . .
C42 C 1.2512(6) 0.5242(4) 0.82157(10) 0.0429(11) Uani 1 1 d . . .
H42 H 1.3324 0.5031 0.8055 0.052 Uiso 1 1 calc R . .
C43 C 1.2875(6) 0.6003(4) 0.84821(11) 0.0472(11) Uani 1 1 d . . .
H43 H 1.3941 0.6291 0.8511 0.057 Uiso 1 1 calc R . .
C44 C 1.1670(5) 0.6348(4) 0.87090(10) 0.0342(9) Uani 1 1 d . . .
H44 H 1.1911 0.6884 0.8891 0.041 Uiso 1 1 calc R . .
Cl1 Cl 0.66712(12) 0.72160(9) 0.81380(2) 0.0325(2) Uani 1 1 d . . .
O1 O 0.4474(3) 0.8503(2) 0.92560(7) 0.0319(6) Uani 1 1 d . . .
O2 O 0.4869(3) 1.0057(2) 0.88981(6) 0.0293(6) Uani 1 1 d . . .
O3 O 0.6733(3) 1.1165(2) 1.00980(6) 0.0304(6) Uani 1 1 d . . .
O4 O 0.4747(3) 1.0719(2) 0.97315(6) 0.0255(6) Uani 1 1 d . . .
P1 P 0.83942(11) 0.99334(8) 0.83380(2) 0.01832(18) Uani 1 1 d . . .
P2 P 0.85008(11) 0.65685(7) 0.89245(2) 0.01846(18) Uani 1 1 d . . .
Pd1 Pd 0.77020(3) 0.82264(2) 0.862661(6) 0.01511(7) Uani 1 1 d . . .

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
C1 0.0178(16) 0.0147(15) 0.0134(15) -0.0052(12) -0.0028(13) 0.0032(13)
C2 0.0221(18) 0.0166(16) 0.0160(16) -0.0009(13) -0.0008(14) 0.0005(14)
C3 0.0131(16) 0.0157(16) 0.0211(17) 0.0016(13) 0.0036(13) 0.0037(13)
C4 0.0172(16) 0.0183(16) 0.0174(17) -0.0027(13) 0.0020(14) 0.0031(12)
C5 0.0306(17) 0.0205(16) 0.0202(16) 0.0073(17) 0.0073(15) 0.0016(15)
C6 0.0240(19) 0.0189(17) 0.031(2) 0.0024(15) 0.0016(15) -0.0022(15)
C7 0.0234(17) 0.0212(18) 0.0213(17) -0.0069(14) -0.0039(13) 0.0010(15)
C8 0.0185(17) 0.0179(16) 0.0166(16) -0.0016(13) 0.0005(13) 0.0017(13)
C9 0.0152(15) 0.0216(18) 0.0128(15) 0.0037(13) 0.0029(12) 0.0015(13)
C10 0.0202(17) 0.0200(17) 0.0196(17) 0.0004(13) -0.0006(14) 0.0007(13)
C11 0.037(2) 0.0161(18) 0.0278(19) 0.0055(15) -0.0019(16) 0.0020(16)
C12 0.037(2) 0.028(2) 0.026(2) 0.0085(16) -0.0120(17) 0.0034(17)
C13 0.0313(19) 0.025(2) 0.0190(17) 0.0019(14) -0.0055(14) -0.0028(15)
C14 0.0215(18) 0.0218(18) 0.0153(16) 0.0030(13) 0.0003(13) 0.0008(14)
C15 0.0201(18) 0.0133(15) 0.0165(16) 0.0022(12) 0.0024(13) 0.0004(13)
C16 0.0211(17) 0.0158(14) 0.0176(15) 0.0033(11) 0.0028(14) 0.0010(14)
C17 0.0196(18) 0.0229(18) 0.0161(17) -0.0076(14) -0.0002(13) 0.0040(14)
C18 0.030(2) 0.064(3) 0.044(3) -0.004(2) -0.016(2) 0.009(2)
C19 0.0236(18) 0.0104(15) 0.0204(17) 0.0010(13) 0.0023(14) -0.0010(13)
C20 0.025(2) 0.034(2) 0.029(2) -0.0054(16) 0.0064(16) 0.0071(17)
C21 0.0240(19) 0.0276(18) 0.0190(17) 0.0086(14) -0.0039(14) 0.0015(15)
C22 0.037(2) 0.033(2) 0.030(2) 0.0028(17) -0.0081(18) 0.0006(18)
C23 0.035(2) 0.051(3) 0.034(2) 0.014(2) -0.0150(19) -0.003(2)
C24 0.039(3) 0.042(3) 0.061(3) 0.020(2) -0.015(2) 0.012(2)
C25 0.057(3) 0.035(2) 0.057(3) 0.008(2) 0.000(2) 0.021(2)
C26 0.044(2) 0.034(2) 0.027(2) -0.0045(17) -0.0049(17) 0.011(2)
C27 0.0263(19) 0.032(2) 0.0123(16) -0.0010(14) 0.0033(14) -0.0002(16)
C28 0.038(2) 0.036(2) 0.033(2) -0.0051(17) 0.0117(19) 0.0025(18)
C29 0.047(3) 0.049(3) 0.046(3) -0.014(2) 0.017(2) 0.005(2)
C30 0.038(3) 0.084(4) 0.036(2) -0.010(2) 0.019(2) -0.009(3)
C31 0.047(3) 0.066(3) 0.028(2) 0.008(2) 0.011(2) -0.018(3)
C32 0.029(2) 0.042(2) 0.026(2) 0.0044(17) 0.0013(16) -0.0077(18)
C33 0.0285(18) 0.0171(15) 0.0140(14) 0.0017(12) -0.0017(14) -0.0037(15)
C34 0.037(2) 0.0221(19) 0.036(2) 0.0034(16) 0.0031(18) 0.0042(16)
C35 0.029(2) 0.038(2) 0.050(3) 0.009(2) 0.006(2) -0.0017(19)
C36 0.041(2) 0.031(2) 0.035(2) 0.0083(17) -0.0016(19) -0.0121(18)
C37 0.049(2) 0.0181(17) 0.0294(19) 0.0081(16) -0.0012(17) -0.0006(19)
C38 0.028(2) 0.0241(17) 0.0278(18) 0.0007(14) 0.0000(17) 0.0070(16)
C39 0.0293(19) 0.0168(16) 0.0219(18) 0.0035(14) 0.0055(15) 0.0057(14)
C40 0.036(2) 0.024(2) 0.029(2) -0.0015(16) 0.0040(17) 0.0061(17)
C41 0.066(3) 0.033(2) 0.024(2) -0.0036(17) 0.006(2) 0.023(2)
C42 0.043(3) 0.049(2) 0.036(2) 0.0080(19) 0.019(2) 0.024(2)
C43 0.034(2) 0.057(3) 0.051(3) 0.010(2) 0.009(2) 0.008(2)
C44 0.030(2) 0.038(2) 0.034(2) 0.0011(17) 0.0011(17) 0.0045(17)
Cl1 0.0354(5) 0.0398(5) 0.0222(4) -0.0149(4) -0.0037(4) -0.0034(4)
O1 0.0271(14) 0.0260(15) 0.0427(16) 0.0002(12) 0.0027(12) -0.0066(11)
O2 0.0241(14) 0.0352(15) 0.0287(14) 0.0041(12) -0.0073(11) 0.0040(12)
O3 0.0323(15) 0.0360(15) 0.0229(13) -0.0112(11) 0.0048(11) 0.0000(12)
O4 0.0227(13) 0.0339(15) 0.0199(13) -0.0043(11) 0.0032(10) 0.0042(11)
P1 0.0227(5) 0.0188(4) 0.0135(4) 0.0016(3) 0.0000(3) 0.0020(4)
P2 0.0236(4) 0.0132(4) 0.0185(4) 0.0002(3) 0.0016(3) 0.0013(3)
Pd1 0.01776(11) 0.01476(11) 0.01280(11) -0.00147(9) 0.00013(9) 0.00109(10)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.523(5) . ?
C1 C9 1.528(4) . ?
C1 C15 1.546(4) . ?
C1 Pd1 2.057(3) . ?
C2 C8 1.525(5) . ?
C2 C14 1.530(5) . ?
C2 C16 1.541(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.371(5) . ?
C3 C8 1.398(5) . ?
C4 C5 1.405(5) . ?
C4 P1 1.819(3) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.376(5) . ?
C9 C14 1.393(5) . ?
C10 C11 1.401(5) . ?
C10 P2 1.821(4) . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C15 C16 1.347(4) . ?
C15 C17 1.498(5) . ?
C16 C19 1.476(4) . ?
C17 O1 1.196(4) . ?
C17 O2 1.335(4) . ?
C18 O2 1.446(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O3 1.198(4) . ?
C19 O4 1.332(4) . ?
C20 O4 1.448(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.376(5) . ?
C21 C22 1.394(5) . ?
C21 P1 1.815(3) . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.381(5) . ?
C27 C28 1.390(5) . ?
C27 P1 1.820(4) . ?
C28 C29 1.384(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.389(4) . ?
C33 C34 1.404(5) . ?
C33 P2 1.813(3) . ?
C34 C35 1.383(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.388(6) . ?
C39 C40 1.391(5) . ?
C39 P2 1.818(4) . ?
C40 C41 1.390(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
Cl1 Pd1 2.3694(9) . ?
P1 Pd1 2.2908(9) . ?
P2 Pd1 2.2874(9) . ?

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
C3 C1 C9 107.6(3) . . ?
C3 C1 C15 102.0(2) . . ?
C9 C1 C15 102.2(2) . . ?
C3 C1 Pd1 113.6(2) . . ?
C9 C1 Pd1 113.9(2) . . ?
C15 C1 Pd1 116.3(2) . . ?
C8 C2 C14 106.2(3) . . ?
C8 C2 C16 105.1(3) . . ?
C14 C2 C16 104.2(3) . . ?
C8 C2 H2 113.5 . . ?
C14 C2 H2 113.5 . . ?
C16 C2 H2 113.5 . . ?
C4 C3 C8 121.0(3) . . ?
C4 C3 C1 123.5(3) . . ?
C8 C3 C1 115.3(3) . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 P1 113.0(3) . . ?
C5 C4 P1 127.4(3) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C3 119.9(3) . . ?
C7 C8 C2 127.9(3) . . ?
C3 C8 C2 112.1(3) . . ?
C10 C9 C14 120.8(3) . . ?
C10 C9 C1 123.6(3) . . ?
C14 C9 C1 115.3(3) . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 P2 112.8(3) . . ?
C11 C10 P2 127.5(3) . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C9 119.9(3) . . ?
C13 C14 C2 127.8(3) . . ?
C9 C14 C2 112.2(3) . . ?
C16 C15 C17 129.3(3) . . ?
C16 C15 C1 114.3(3) . . ?
C17 C15 C1 116.4(3) . . ?
C15 C16 C19 126.2(3) . . ?
C15 C16 C2 114.6(3) . . ?
C19 C16 C2 119.2(3) . . ?
O1 C17 O2 125.7(3) . . ?
O1 C17 C15 124.8(3) . . ?
O2 C17 C15 109.0(3) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 O4 124.1(3) . . ?
O3 C19 C16 123.9(3) . . ?
O4 C19 C16 111.9(3) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 119.2(3) . . ?
C26 C21 P1 121.6(3) . . ?
C22 C21 P1 119.0(3) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C21 C26 C25 121.4(4) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C32 C27 C28 119.4(4) . . ?
C32 C27 P1 121.5(3) . . ?
C28 C27 P1 118.9(3) . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.3(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C38 C33 C34 118.5(3) . . ?
C38 C33 P2 123.8(3) . . ?
C34 C33 P2 117.7(3) . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 120.7(4) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C44 C39 C40 119.2(3) . . ?
C44 C39 P2 119.4(3) . . ?
C40 C39 P2 120.5(3) . . ?
C41 C40 C39 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 119.5(4) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C39 C44 C43 120.5(4) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C17 O2 C18 116.0(3) . . ?
C19 O4 C20 116.4(3) . . ?
C21 P1 C4 106.34(16) . . ?
C21 P1 C27 105.05(16) . . ?
C4 P1 C27 106.04(16) . . ?
C21 P1 Pd1 123.29(12) . . ?
C4 P1 Pd1 101.67(11) . . ?
C27 P1 Pd1 113.07(13) . . ?
C33 P2 C39 108.00(16) . . ?
C33 P2 C10 107.25(15) . . ?
C39 P2 C10 105.43(17) . . ?
C33 P2 Pd1 126.36(12) . . ?
C39 P2 Pd1 105.58(11) . . ?
C10 P2 Pd1 102.50(11) . . ?
C1 Pd1 P2 85.55(9) . . ?
C1 Pd1 P1 85.29(9) . . ?
P2 Pd1 P1 148.53(3) . . ?
C1 Pd1 Cl1 173.14(10) . . ?
P2 Pd1 Cl1 96.96(3) . . ?
P1 Pd1 Cl1 95.68(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.080