#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179334 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323161.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323161
loop_
_publ_author_name
'Larry R. Falvello'
'Susana Fernández'
'Rafael Navarro'
'Angel Rueda'
'Esteban P. Urriolabeitia'
_publ_section_title
;
 Synthesis and Structure of PdII Complexes Containing the C,C-Chelating
 Bis-Ylide Ligand [Ph3PC(H)]2CO. X-ray Crystal Structure of
 {Pd(μ-Cl){[C(H)PPh3]2CO}}2(ClO4)2.CH2Cl2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6007
_journal_page_last               6013
_journal_paper_doi               10.1021/ic980392z
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C79 H66 Cl6 O10 P4 Pd2'
_chemical_formula_weight         1724.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.247(5)
_cell_length_b                   19.521(4)
_cell_length_c                   19.757(4)
_cell_measurement_temperature    150(2)
_cell_volume                     7423(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1028
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7107
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.860
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         7107
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0536P)²+17.4882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                5298
_reflns_number_total             7107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980392z.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+17.4882P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+17.4882P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323161
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'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.92963(5) -0.48157(4) 0.00533(4) 0.0192(2) Uani 1 d . . .
Pd2 Pd -1.02926(5) -0.55058(5) -0.11242(5) 0.0200(2) Uani 1 d . . .
Cl1 Cl -1.03677(15) -0.44940(15) -0.04475(14) 0.0236(6) Uani 1 d . . .
Cl2 Cl -0.90646(15) -0.54614(17) -0.09489(15) 0.0253(7) Uani 1 d . . .
P1 P -0.76060(16) -0.51816(17) 0.03413(15) 0.0207(7) Uani 1 d . . .
P2 P -0.97399(17) -0.35194(15) 0.11164(17) 0.0214(7) Uani 1 d . . .
C1 C -0.9368(6) -0.4335(6) 0.0979(6) 0.021(3) Uani 1 d . . .
H1 H -0.9549 -0.4664 0.1324 0.025 Uiso 1 calc R . .
C2 C -0.8607(7) -0.4372(7) 0.0958(5) 0.024(3) Uani 1 d . . .
C3 C -0.8458(6) -0.5044(7) 0.0655(6) 0.023(3) Uani 1 d . . .
H3 H -0.8584 -0.5416 0.0981 0.027 Uiso 1 calc R . .
O1 O -0.8205(5) -0.3877(4) 0.1011(4) 0.030(2) Uani 1 d . . .
C4 C -0.7408(6) -0.4673(6) -0.0387(7) 0.025(3) Uani 1 d . . .
C5 C -0.7340(6) -0.4996(7) -0.1007(6) 0.029(3) Uani 1 d . . .
H5 H -0.7425 -0.5473 -0.1054 0.034 Uiso 1 calc R . .
C6 C -0.7145(7) -0.4598(8) -0.1562(7) 0.042(4) Uani 1 d . . .
H6 H -0.7080 -0.4811 -0.1990 0.051 Uiso 1 calc R . .
C7 C -0.7046(8) -0.3915(9) -0.1506(9) 0.049(4) Uani 1 d . . .
H7 H -0.6922 -0.3650 -0.1891 0.059 Uiso 1 calc R . .
C8 C -0.7124(9) -0.3614(9) -0.0897(8) 0.055(5) Uani 1 d . . .
H8 H -0.7050 -0.3135 -0.0854 0.066 Uiso 1 calc R . .
C9 C -0.7308(7) -0.3990(7) -0.0339(7) 0.037(4) Uani 1 d . . .
H9 H -0.7366 -0.3768 0.0085 0.044 Uiso 1 calc R . .
C10 C -0.7500(6) -0.6081(6) 0.0145(6) 0.024(3) Uani 1 d . . .
C11 C -0.6835(6) -0.6319(7) 0.0038(7) 0.032(3) Uani 1 d . . .
H11 H -0.6453 -0.6011 0.0034 0.039 Uiso 1 calc R . .
C12 C -0.6732(6) -0.7011(6) -0.0062(8) 0.031(3) Uani 1 d . . .
H12 H -0.6276 -0.7181 -0.0137 0.038 Uiso 1 calc R . .
C13 C -0.7271(7) -0.7446(6) -0.0054(8) 0.028(3) Uani 1 d . . .
H13 H -0.7193 -0.7920 -0.0130 0.034 Uiso 1 calc R . .
C14 C -0.7935(7) -0.7217(6) 0.0061(7) 0.033(3) Uani 1 d . . .
H14 H -0.8309 -0.7534 0.0077 0.039 Uiso 1 calc R . .
C15 C -0.8058(7) -0.6533(7) 0.0154(6) 0.030(3) Uani 1 d . . .
H15 H -0.8518 -0.6369 0.0223 0.036 Uiso 1 calc R . .
C16 C -0.6957(6) -0.5022(6) 0.0960(6) 0.022(3) Uani 1 d . . .
C17 C -0.6287(6) -0.4804(7) 0.0770(7) 0.035(3) Uani 1 d . . .
H17 H -0.6202 -0.4665 0.0317 0.042 Uiso 1 calc R . .
C18 C -0.5752(7) -0.4792(7) 0.1236(7) 0.036(3) Uani 1 d . . .
H18 H -0.5302 -0.4646 0.1101 0.044 Uiso 1 calc R . .
C19 C -0.5870(7) -0.4991(7) 0.1902(7) 0.038(4) Uani 1 d . . .
H19 H -0.5503 -0.4988 0.2223 0.046 Uiso 1 calc R . .
C20 C -0.6539(8) -0.5195(8) 0.2091(8) 0.043(4) Uani 1 d . . .
H20 H -0.6623 -0.5336 0.2544 0.052 Uiso 1 calc R . .
C21 C -0.7082(7) -0.5198(7) 0.1631(7) 0.033(3) Uani 1 d . . .
H21 H -0.7538 -0.5319 0.1773 0.040 Uiso 1 calc R . .
C22 C -0.9644(7) -0.2952(6) 0.0418(6) 0.027(3) Uani 1 d . . .
C23 C -0.9002(8) -0.2649(8) 0.0263(9) 0.052(5) Uani 1 d . . .
H23 H -0.8608 -0.2729 0.0542 0.062 Uiso 1 calc R . .
C24 C -0.8952(9) -0.2236(10) -0.0295(10) 0.067(6) Uani 1 d . . .
H24 H -0.8516 -0.2042 -0.0413 0.081 Uiso 1 calc R . .
C25 C -0.9543(9) -0.2094(8) -0.0699(8) 0.052(5) Uani 1 d . . .
H25 H -0.9505 -0.1796 -0.1078 0.063 Uiso 1 calc R . .
C26 C -1.0153(8) -0.2378(7) -0.0548(7) 0.039(4) Uani 1 d . . .
H26 H -1.0550 -0.2288 -0.0820 0.047 Uiso 1 calc R . .
C27 C -1.0206(7) -0.2814(6) 0.0020(7) 0.034(3) Uani 1 d . . .
H27 H -1.0641 -0.3016 0.0128 0.040 Uiso 1 calc R . .
C28 C -0.9370(6) -0.3168(7) 0.1875(6) 0.027(3) Uani 1 d . . .
C29 C -0.9222(7) -0.3588(8) 0.2409(7) 0.036(4) Uani 1 d . . .
H29 H -0.9259 -0.4070 0.2352 0.043 Uiso 1 calc R . .
C30 C -0.9022(7) -0.3333(9) 0.3021(7) 0.043(4) Uani 1 d . . .
H30 H -0.8935 -0.3630 0.3391 0.052 Uiso 1 calc R . .
C31 C -0.8948(8) -0.2634(9) 0.3092(8) 0.051(5) Uani 1 d . . .
H31 H -0.8811 -0.2452 0.3517 0.061 Uiso 1 calc R . .
C32 C -0.9065(8) -0.2204(9) 0.2571(9) 0.054(5) Uani 1 d . . .
H32 H -0.9000 -0.1726 0.2635 0.064 Uiso 1 calc R . .
C33 C -0.9278(8) -0.2443(7) 0.1944(8) 0.045(4) Uani 1 d . . .
H33 H -0.9360 -0.2139 0.1577 0.055 Uiso 1 calc R . .
C34 C -1.0648(6) -0.3595(6) 0.1294(6) 0.024(3) Uani 1 d . . .
C35 C -1.0989(7) -0.3014(7) 0.1548(7) 0.032(3) Uani 1 d . . .
H35 H -1.0743 -0.2598 0.1620 0.039 Uiso 1 calc R . .
C36 C -1.1696(7) -0.3061(7) 0.1691(7) 0.031(3) Uani 1 d . . .
H36 H -1.1934 -0.2663 0.1841 0.038 Uiso 1 calc R . .
C37 C -1.2057(7) -0.3656(7) 0.1622(7) 0.032(3) Uani 1 d . . .
H37 H -1.2537 -0.3676 0.1736 0.038 Uiso 1 calc R . .
C38 C -1.1716(7) -0.4234(8) 0.1383(7) 0.035(3) Uani 1 d . . .
H38 H -1.1960 -0.4654 0.1333 0.042 Uiso 1 calc R . .
C39 C -1.1016(6) -0.4195(7) 0.1218(6) 0.027(3) Uani 1 d . . .
H39 H -1.0786 -0.4590 0.1049 0.033 Uiso 1 calc R . .
P3 P -1.20588(17) -0.53742(18) -0.09271(17) 0.0268(8) Uani 1 d . . .
P4 P -0.99554(17) -0.71423(17) -0.17270(17) 0.0218(7) Uani 1 d . . .
C40 C -1.1317(6) -0.5638(6) -0.1397(6) 0.024(3) Uani 1 d . . .
H40 H -1.1374 -0.5475 -0.1874 0.029 Uiso 1 calc R . .
C41 C -1.1125(7) -0.6361(7) -0.1416(6) 0.027(3) Uani 1 d . . .
C42 C -1.0432(6) -0.6365(6) -0.1730(6) 0.022(3) Uani 1 d . . .
H42 H -1.0481 -0.6210 -0.2210 0.027 Uiso 1 calc R . .
O2 O -1.1401(4) -0.6842(4) -0.1113(5) 0.030(2) Uani 1 d . . .
C43 C -1.2832(7) -0.5708(8) -0.1319(6) 0.033(3) Uani 1 d U . .
C44 C -1.2945(8) -0.6405(9) -0.1319(7) 0.041(3) Uani 1 d U . .
H44 H -1.2617 -0.6703 -0.1112 0.049 Uiso 1 calc R . .
C45 C -1.3530(8) -0.6669(11) -0.1616(8) 0.062(5) Uani 1 d U . .
H45 H -1.3602 -0.7150 -0.1624 0.074 Uiso 1 calc R . .
C46 C -1.3998(8) -0.6249(12) -0.1895(8) 0.067(5) Uani 1 d U . .
H46 H -1.4415 -0.6438 -0.2071 0.080 Uiso 1 calc R . .
C47 C -1.3894(8) -0.5536(13) -0.1936(8) 0.068(5) Uani 1 d U . .
H47 H -1.4213 -0.5248 -0.2168 0.081 Uiso 1 calc R . .
C48 C -1.3306(7) -0.5273(10) -0.1624(7) 0.054(4) Uani 1 d U . .
H48 H -1.3228 -0.4793 -0.1619 0.065 Uiso 1 calc R . .
C49 C -1.2080(7) -0.4440(8) -0.0925(7) 0.038(4) Uani 1 d . . .
C50 C -1.1954(9) -0.4095(8) -0.1522(8) 0.048(5) Uani 1 d . . .
H50 H -1.1847 -0.4348 -0.1919 0.057 Uiso 1 calc R . .
C51 C -1.1982(9) -0.3392(9) -0.1553(9) 0.060(6) Uani 1 d . . .
H51 H -1.1917 -0.3154 -0.1968 0.072 Uiso 1 calc R . .
C52 C -1.2108(10) -0.3047(8) -0.0957(9) 0.066(6) Uani 1 d . . .
H52 H -1.2104 -0.2561 -0.0959 0.079 Uiso 1 calc R . .
C53 C -1.2242(9) -0.3389(8) -0.0351(9) 0.057(5) Uani 1 d . . .
H53 H -1.2342 -0.3150 0.0056 0.069 Uiso 1 calc R . .
C54 C -1.2220(8) -0.4096(8) -0.0377(8) 0.040(4) Uani 1 d . . .
H54 H -1.2313 -0.4344 0.0027 0.048 Uiso 1 calc R . .
C55 C -1.2032(7) -0.5686(6) -0.0058(7) 0.030(3) Uani 1 d . . .
C56 C -1.1422(7) -0.5822(6) 0.0267(6) 0.025(3) Uani 1 d . . .
H56 H -1.0994 -0.5760 0.0036 0.030 Uiso 1 calc R . .
C57 C -1.1425(7) -0.6045(6) 0.0923(7) 0.029(3) Uani 1 d . . .
H57 H -1.1000 -0.6137 0.1149 0.035 Uiso 1 calc R . .
C58 C -1.2046(8) -0.6137(7) 0.1251(7) 0.035(3) Uani 1 d . . .
H58 H -1.2042 -0.6298 0.1705 0.042 Uiso 1 calc R . .
C59 C -1.2681(7) -0.6001(7) 0.0942(6) 0.030(3) Uani 1 d . . .
H59 H -1.3106 -0.6061 0.1180 0.036 Uiso 1 calc R . .
C60 C -1.2674(7) -0.5776(7) 0.0276(6) 0.028(3) Uani 1 d . . .
H60 H -1.3097 -0.5682 0.0046 0.033 Uiso 1 calc R . .
C61 C -1.0339(8) -0.7724(6) -0.2329(6) 0.028(3) Uani 1 d . . .
C62 C -0.9915(9) -0.8241(8) -0.2617(8) 0.045(4) Uani 1 d . . .
H62 H -0.9443 -0.8288 -0.2486 0.054 Uiso 1 calc R . .
C63 C -1.0197(11) -0.8667(8) -0.3085(7) 0.054(5) Uani 1 d . . .
H63 H -0.9912 -0.9010 -0.3284 0.065 Uiso 1 calc R . .
C64 C -1.0887(11) -0.8621(9) -0.3283(8) 0.060(6) Uani 1 d . . .
H64 H -1.1078 -0.8925 -0.3609 0.072 Uiso 1 calc R . .
C65 C -1.1279(10) -0.8120(9) -0.2991(8) 0.062(5) Uani 1 d . . .
H65 H -1.1754 -0.8082 -0.3117 0.074 Uiso 1 calc R . .
C66 C -1.1018(9) -0.7665(9) -0.2521(9) 0.055(5) Uani 1 d . . .
H66 H -1.1305 -0.7317 -0.2334 0.066 Uiso 1 calc R . .
C67 C -0.9091(7) -0.6975(7) -0.2022(7) 0.028(3) Uani 1 d . . .
C68 C -0.8996(8) -0.6687(7) -0.2650(8) 0.040(4) Uani 1 d . . .
H68 H -0.9388 -0.6576 -0.2920 0.048 Uiso 1 calc R . .
C69 C -0.8345(7) -0.6559(7) -0.2890(7) 0.035(3) Uani 1 d . . .
H69 H -0.8292 -0.6358 -0.3324 0.042 Uiso 1 calc R . .
C70 C -0.7766(7) -0.6713(8) -0.2519(9) 0.047(4) Uani 1 d . . .
H70 H -0.7313 -0.6629 -0.2689 0.056 Uiso 1 calc R . .
C71 C -0.7869(8) -0.6999(9) -0.1880(8) 0.047(4) Uani 1 d . . .
H71 H -0.7475 -0.7099 -0.1607 0.056 Uiso 1 calc R . .
C72 C -0.8528(7) -0.7142(7) -0.1629(8) 0.037(4) Uani 1 d . . .
H72 H -0.8586 -0.7349 -0.1198 0.044 Uiso 1 calc R . .
C73 C -0.9908(6) -0.7544(7) -0.0918(7) 0.028(3) Uani 1 d . . .
C74 C -0.9882(7) -0.8257(7) -0.0871(7) 0.037(4) Uani 1 d . . .
H74 H -0.9903 -0.8528 -0.1270 0.044 Uiso 1 calc R . .
C75 C -0.9827(8) -0.8568(7) -0.0247(7) 0.039(4) Uani 1 d . . .
H75 H -0.9805 -0.9053 -0.0219 0.047 Uiso 1 calc R . .
C76 C -0.9804(7) -0.8186(7) 0.0331(8) 0.037(4) Uani 1 d . . .
H76 H -0.9777 -0.8407 0.0759 0.045 Uiso 1 calc R . .
C77 C -0.9820(7) -0.7467(7) 0.0294(7) 0.037(4) Uani 1 d . . .
H77 H -0.9789 -0.7197 0.0694 0.044 Uiso 1 calc R . .
C78 C -0.9881(6) -0.7163(6) -0.0323(6) 0.024(3) Uani 1 d . . .
H78 H -0.9905 -0.6678 -0.0348 0.029 Uiso 1 calc R . .
Cl3 Cl -0.9430(2) -0.60201(19) 0.20986(18) 0.0396(9) Uani 1 d . . .
O3 O -0.9516(9) -0.6217(8) 0.1448(7) 0.117(7) Uani 1 d . . .
O4 O -0.9363(7) -0.6546(8) 0.2571(9) 0.114(7) Uani 1 d . . .
O5 O -0.8914(6) -0.5518(6) 0.2169(5) 0.061(3) Uani 1 d . . .
O6 O -1.0069(9) -0.5689(9) 0.2242(9) 0.122(6) Uani 1 d . . .
Cl4 Cl -1.12172(18) -0.52660(19) -0.34202(18) 0.0396(9) Uani 1 d . . .
O7 O -1.0847(6) -0.4684(6) -0.3586(11) 0.128(8) Uani 1 d . . .
O8 O -1.1536(7) -0.5533(8) -0.4023(5) 0.085(5) Uani 1 d . . .
O9 O -1.0764(6) -0.5782(5) -0.3158(5) 0.052(3) Uani 1 d . . .
O10 O -1.1766(5) -0.5131(6) -0.2958(5) 0.052(3) Uani 1 d . . .
C79 C -1.0041(7) -0.5563(8) 0.3986(10) 0.0851(13) Uani 1 d D . .
Cl6 Cl -0.9534(3) -0.4844(3) 0.4004(3) 0.0851(13) Uani 1 d D . .
Cl5A Cl -1.0626(4) -0.5575(5) 0.4624(4) 0.0851(13) Uani 0.60 d PD A 1
Cl5B Cl -0.9662(14) -0.6249(9) 0.4302(14) 0.0851(13) Uani 0.20 d PD A 2
Cl5C Cl -1.0261(15) -0.5936(13) 0.4687(9) 0.0851(13) Uani 0.20 d PD A 3
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Pd1 C1 68.8(4) . . y
C3 Pd1 Cl1 169.2(3) . . y
C1 Pd1 Cl1 101.0(3) . . y
C3 Pd1 Cl2 102.6(3) . . y
C1 Pd1 Cl2 171.3(3) . . y
Cl1 Pd1 Cl2 87.49(10) . . y
C40 Pd2 C42 68.0(5) . . y
C40 Pd2 Cl1 101.1(3) . . y
C42 Pd2 Cl1 169.0(3) . . y
C40 Pd2 Cl2 171.4(3) . . y
C42 Pd2 Cl2 103.9(3) . . y
Cl1 Pd2 Cl2 87.06(11) . . y
Pd1 Cl1 Pd2 87.82(10) . . y
Pd1 Cl2 Pd2 87.40(10) . . y
C3 P1 C16 112.5(6) . . ?
C3 P1 C4 113.3(6) . . ?
C16 P1 C4 107.8(6) . . ?
C3 P1 C10 109.0(6) . . ?
C16 P1 C10 103.8(6) . . ?
C4 P1 C10 110.0(6) . . ?
C1 P2 C22 113.6(6) . . ?
C1 P2 C34 110.6(6) . . ?
C22 P2 C34 107.8(6) . . ?
C1 P2 C28 108.2(6) . . ?
C22 P2 C28 111.6(6) . . ?
C34 P2 C28 104.8(5) . . ?
C2 C1 P2 117.0(9) . . ?
C2 C1 Pd1 83.4(7) . . y
P2 C1 Pd1 125.1(6) . . y
C2 C1 H1 109.6 . . ?
P2 C1 H1 109.6 . . ?
Pd1 C1 H1 109.6 . . ?
O1 C2 C1 125.5(11) . . y
O1 C2 C3 127.4(11) . . y
C1 C2 C3 104.5(11) . . y
C2 C3 P1 117.2(9) . . ?
C2 C3 Pd1 83.6(7) . . y
P1 C3 Pd1 123.8(6) . . y
C2 C3 H3 109.9 . . ?
P1 C3 H3 109.9 . . ?
Pd1 C3 H3 109.9 . . ?
C9 C4 C5 119.9(12) . . ?
C9 C4 P1 121.4(11) . . ?
C5 C4 P1 118.7(9) . . ?
C4 C5 C6 117.8(13) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 121.5(15) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 119.3(16) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 120.9(16) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 120.5(14) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C15 120.5(12) . . ?
C11 C10 P1 117.7(10) . . ?
C15 C10 P1 121.7(9) . . ?
C10 C11 C12 119.0(12) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 120.4(12) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 121.2(12) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 120.0(13) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 118.9(12) . . ?
C14 C15 H15 120.6 . . ?
C10 C15 H15 120.6 . . ?
C21 C16 C17 119.1(12) . . ?
C21 C16 P1 119.5(10) . . ?
C17 C16 P1 120.9(10) . . ?
C18 C17 C16 120.7(13) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.2(13) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 118.9(13) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 121.4(13) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C16 119.6(13) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
C27 C22 C23 119.3(12) . . ?
C27 C22 P2 119.1(10) . . ?
C23 C22 P2 121.5(11) . . ?
C24 C23 C22 119.0(16) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 120.8(15) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.0(14) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.5(15) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 121.3(13) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C33 119.6(13) . . ?
C29 C28 P2 119.9(11) . . ?
C33 C28 P2 120.4(11) . . ?
C30 C29 C28 121.6(15) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 118.8(16) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 121.5(15) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 121.5(15) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 117.0(15) . . ?
C32 C33 H33 121.5 . . ?
C28 C33 H33 121.5 . . ?
C39 C34 C35 119.1(12) . . ?
C39 C34 P2 123.5(10) . . ?
C35 C34 P2 117.3(10) . . ?
C36 C35 C34 118.4(13) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C37 C36 C35 122.4(13) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C36 C37 C38 119.0(13) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C39 119.7(14) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C38 121.4(13) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C40 P3 C43 109.5(6) . . ?
C40 P3 C55 111.9(6) . . ?
C43 P3 C55 107.9(6) . . ?
C40 P3 C49 107.9(6) . . ?
C43 P3 C49 110.1(7) . . ?
C55 P3 C49 109.4(6) . . ?
C42 P4 C73 113.9(6) . . ?
C42 P4 C67 108.9(6) . . ?
C73 P4 C67 108.9(6) . . ?
C42 P4 C61 109.0(6) . . ?
C73 P4 C61 109.6(6) . . ?
C67 P4 C61 106.3(6) . . ?
C41 C40 P3 119.7(9) . . ?
C41 C40 Pd2 83.4(8) . . y
P3 C40 Pd2 126.5(7) . . y
C41 C40 H40 108.2 . . ?
P3 C40 H40 108.2 . . ?
Pd2 C40 H40 108.2 . . ?
O2 C41 C40 128.0(12) . . y
O2 C41 C42 126.2(12) . . y
C40 C41 C42 104.2(11) . . y
C41 C42 P4 118.2(9) . . ?
C41 C42 Pd2 82.5(7) . . y
P4 C42 Pd2 128.5(6) . . y
C41 C42 H42 108.2 . . ?
P4 C42 H42 108.2 . . ?
Pd2 C42 H42 108.2 . . ?
C44 C43 C48 120.2(15) . . ?
C44 C43 P3 119.2(11) . . ?
C48 C43 P3 120.6(13) . . ?
C45 C44 C43 120.0(17) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 122.3(18) . . ?
C45 C46 H46 118.8 . . ?
C47 C46 H46 118.8 . . ?
C48 C47 C46 117.1(17) . . ?
C48 C47 H47 121.5 . . ?
C46 C47 H47 121.5 . . ?
C43 C48 C47 120.3(19) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C54 C49 C50 119.7(15) . . ?
C54 C49 P3 121.4(11) . . ?
C50 C49 P3 118.9(11) . . ?
C51 C50 C49 121.3(15) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 117.1(15) . . ?
C50 C51 H51 121.5 . . ?
C52 C51 H51 121.5 . . ?
C51 C52 C53 122.2(15) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
C54 C53 C52 116.2(15) . . ?
C54 C53 H53 121.9 . . ?
C52 C53 H53 121.9 . . ?
C49 C54 C53 123.5(15) . . ?
C49 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
C56 C55 C60 120.6(12) . . ?
C56 C55 P3 122.2(10) . . ?
C60 C55 P3 117.1(10) . . ?
C55 C56 C57 120.3(12) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C58 119.5(13) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C59 122.3(13) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C60 C59 C58 117.8(13) . . ?
C60 C59 H59 121.1 . . ?
C58 C59 H59 121.1 . . ?
C59 C60 C55 119.4(12) . . ?
C59 C60 H60 120.3 . . ?
C55 C60 H60 120.3 . . ?
C66 C61 C62 120.0(14) . . ?
C66 C61 P4 121.5(11) . . ?
C62 C61 P4 118.5(11) . . ?
C63 C62 C61 118.7(16) . . ?
C63 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
C62 C63 C64 122.3(16) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 H63 118.8 . . ?
C65 C64 C63 117.2(15) . . ?
C65 C64 H64 121.4 . . ?
C63 C64 H64 121.4 . . ?
C64 C65 C66 123.0(18) . . ?
C64 C65 H65 118.5 . . ?
C66 C65 H65 118.5 . . ?
C61 C66 C65 118.8(16) . . ?
C61 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
C72 C67 C68 120.1(13) . . ?
C72 C67 P4 120.4(11) . . ?
C68 C67 P4 119.5(11) . . ?
C69 C68 C67 120.8(14) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C68 C69 C70 121.5(14) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C69 C70 C71 117.3(13) . . ?
C69 C70 H70 121.4 . . ?
C71 C70 H70 121.4 . . ?
C72 C71 C70 122.2(15) . . ?
C72 C71 H71 118.9 . . ?
C70 C71 H71 118.9 . . ?
C67 C72 C71 118.2(14) . . ?
C67 C72 H72 120.9 . . ?
C71 C72 H72 120.9 . . ?
C78 C73 C74 118.4(12) . . ?
C78 C73 P4 121.6(10) . . ?
C74 C73 P4 120.0(11) . . ?
C75 C74 C73 120.1(14) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C75 C74 120.7(13) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C75 C76 C77 120.1(13) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 118.8(13) . . ?
C78 C77 H77 120.6 . . ?
C76 C77 H77 120.6 . . ?
C77 C78 C73 121.9(12) . . ?
C77 C78 H78 119.1 . . ?
C73 C78 H78 119.1 . . ?
O3 Cl3 O4 116.1(11) . . ?
O3 Cl3 O5 112.2(8) . . ?
O4 Cl3 O5 112.5(8) . . ?
O3 Cl3 O6 102.4(11) . . ?
O4 Cl3 O6 106.4(10) . . ?
O5 Cl3 O6 106.0(9) . . ?
O7 Cl4 O10 112.5(9) . . ?
O7 Cl4 O9 110.5(7) . . ?
O10 Cl4 O9 110.6(7) . . ?
O7 Cl4 O8 108.8(11) . . ?
O10 Cl4 O8 106.4(7) . . ?
O9 Cl4 O8 107.8(8) . . ?
Cl5C C79 Cl6 119.9(14) . . ?
Cl5B C79 Cl6 113.9(12) . . ?
Cl5A C79 Cl6 112.0(11) . . ?
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 C3 2.053(11) . y
Pd1 C1 2.060(11) . y
Pd1 Cl1 2.372(3) . y
Pd1 Cl2 2.389(3) . y
Pd2 C40 2.061(12) . y
Pd2 C42 2.078(11) . y
Pd2 Cl1 2.389(3) . y
Pd2 Cl2 2.390(3) . y
P1 C3 1.774(11) . y
P1 C16 1.774(12) . y
P1 C4 1.789(12) . y
P1 C10 1.810(13) . y
P2 C1 1.766(11) . y
P2 C22 1.779(12) . y
P2 C34 1.789(13) . y
P2 C28 1.795(13) . y
C1 C2 1.468(16) . y
C1 H1 1.0000 . ?
C2 O1 1.243(15) . y
C2 C3 1.471(16) . y
C3 H3 1.0000 . ?
C4 C9 1.351(17) . ?
C4 C5 1.384(17) . ?
C5 C6 1.396(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.35(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.35(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(19) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.378(16) . ?
C10 C15 1.390(18) . ?
C11 C12 1.380(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.341(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(16) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.390(18) . ?
C16 C17 1.410(17) . ?
C17 C18 1.381(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(18) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.363(18) . ?
C22 C23 1.403(19) . ?
C23 C24 1.37(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.42(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.33(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.413(18) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.366(19) . ?
C28 C33 1.434(18) . ?
C29 C30 1.364(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.38(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.35(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.39(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.376(17) . ?
C34 C35 1.403(17) . ?
C35 C36 1.393(18) . ?
C35 H35 0.9500 . ?
C36 C37 1.360(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(18) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
P3 C40 1.779(12) . y
P3 C43 1.800(14) . y
P3 C55 1.822(13) . y
P3 C49 1.825(15) . y
P4 C42 1.772(12) . y
P4 C73 1.784(13) . y
P4 C67 1.792(13) . y
P4 C61 1.803(13) . y
C40 C41 1.460(18) . y
C40 H40 1.0000 . ?
C41 O2 1.234(15) . y
C41 C42 1.471(17) . y
C42 H42 1.0000 . ?
C43 C44 1.38(2) . ?
C43 C48 1.383(18) . ?
C44 C45 1.37(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.34(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.41(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.39(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.304(19) . ?
C49 C50 1.379(19) . ?
C50 C51 1.37(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.38(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.39(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.38(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.363(18) . ?
C55 C60 1.411(17) . ?
C56 C57 1.367(17) . ?
C56 H56 0.9500 . ?
C57 C58 1.372(19) . ?
C57 H57 0.9500 . ?
C58 C59 1.392(18) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(17) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.37(2) . ?
C61 C62 1.417(18) . ?
C62 C63 1.36(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.39(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.36(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.38(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.372(18) . ?
C67 C68 1.375(19) . ?
C68 C69 1.362(19) . ?
C68 H68 0.9500 . ?
C69 C70 1.366(19) . ?
C69 H69 0.9500 . ?
C70 C71 1.39(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.390(19) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.392(17) . ?
C73 C74 1.395(18) . ?
C74 C75 1.379(18) . ?
C74 H74 0.9500 . ?
C75 C76 1.363(19) . ?
C75 H75 0.9500 . ?
C76 C77 1.407(19) . ?
C76 H76 0.9500 . ?
C77 C78 1.360(17) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
Cl3 O3 1.351(13) . ?
Cl3 O4 1.394(12) . ?
Cl3 O5 1.403(11) . ?
Cl3 O6 1.417(16) . ?
Cl4 O7 1.380(12) . ?
Cl4 O10 1.421(10) . ?
Cl4 O9 1.429(10) . ?
Cl4 O8 1.437(12) . ?
C79 Cl5C 1.621(15) . ?
C79 Cl5B 1.648(15) . ?
C79 Cl5A 1.690(13) . ?
C79 Cl6 1.711(15) . ?
