#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:29:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180041 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/35/7033587.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_7033587
loop_
_publ_author_name
'Figueira, João'
'Czardybon, Wojciech'
'Mesquita, José Carlos'
'Rodrigues, João'
'Lahoz, Fernando'
'Russo, Luca'
'Valkonen, Arto'
'Rissanen, Kari'
_publ_section_title
;
 Synthesis, characterization and solid-state photoluminescence studies of
 six alkoxy phenylene ethynylene dinuclear palladium(ii) rods.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4003
_journal_page_last               4015
_journal_paper_doi               10.1039/c4dt00493k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C54 H80 Cl2 O2 P4 Pd2'
_chemical_formula_sum            'C54 H80 Cl2 O2 P4 Pd2'
_chemical_formula_weight         1168.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-05-16 deposited with the CCDC.
2015-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4614(3)
_cell_length_b                   11.7059(3)
_cell_length_c                   18.7397(4)
_cell_measurement_reflns_used    7262
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     2868.89(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker, 2008)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997); MERCURY (Macrae, et al., 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius Kappa CCD with APEXII detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9254
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+14.2729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                4207
_reflns_number_total             5186
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4dt00493k2.cif
_cod_data_source_block           7b
_cod_depositor_comments
'Adding full bibliography for 7033586--7033587.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7033587
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'
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 0.51357(3) 0.23665(4) -0.16145(2) 0.03714(18) Uani 1 1 d D . .
Cl1 Cl 0.5245(6) 0.2031(5) -0.2828(3) 0.0572(14) Uani 0.60 1 d PDU A 1
Cl1B Cl 0.5235(11) 0.1526(9) -0.2755(6) 0.082(3) Uani 0.40 1 d PDU A 2
P1 P 0.3396(5) 0.2267(4) -0.1835(3) 0.0444(13) Uani 0.60 1 d PDU A 1
P2 P 0.6894(3) 0.2737(2) -0.1299(2) 0.0331(8) Uani 0.60 1 d PDU A 1
P1B P 0.3413(6) 0.1842(5) -0.1867(4) 0.0347(16) Uani 0.40 1 d PDU A 2
P2B P 0.6888(5) 0.2154(7) -0.1281(4) 0.0650(19) Uani 0.40 1 d PDU A 2
O1 O 0.5332(4) 0.2736(4) 0.4700(2) 0.0451(11) Uani 1 1 d . . .
C1 C 0.5032(4) 0.4632(6) 0.4301(3) 0.0363(14) Uani 1 1 d . . .
C2 C 0.5183(4) 0.3838(5) 0.4879(3) 0.0364(14) Uani 1 1 d . . .
C3 C 0.5146(4) 0.4224(5) 0.5578(3) 0.0373(14) Uani 1 1 d . . .
H3 H 0.5243 0.3698 0.5975 0.045 Uiso 1 1 calc R . .
C4 C 0.5018(5) 0.4261(5) 0.3572(3) 0.0379(14) Uani 1 1 d . . .
C5 C 0.4949(5) 0.3986(6) 0.2945(3) 0.0387(14) Uani 1 1 d . . .
C6 C 0.4922(5) 0.3687(6) 0.2201(3) 0.0392(13) Uani 1 1 d U . .
C7 C 0.4698(7) 0.2607(6) 0.1926(4) 0.0636(19) Uani 1 1 d U . .
H7 H 0.4538 0.2028 0.2236 0.076 Uiso 1 1 calc R . .
C8 C 0.4700(7) 0.2341(6) 0.1206(4) 0.0607(19) Uani 1 1 d U . .
H8 H 0.4524 0.1590 0.1027 0.073 Uiso 1 1 calc R . .
C9 C 0.4955(5) 0.3152(5) 0.0743(3) 0.0379(13) Uani 1 1 d U A .
C10 C 0.5118(5) 0.4253(5) 0.1009(3) 0.0439(15) Uani 1 1 d U . .
H10 H 0.5254 0.4841 0.0695 0.053 Uiso 1 1 calc R . .
C11 C 0.5087(5) 0.4517(5) 0.1724(3) 0.0440(15) Uani 1 1 d U . .
H11 H 0.5181 0.5286 0.1888 0.053 Uiso 1 1 calc R . .
C12 C 0.5015(5) 0.2877(5) 0.0003(3) 0.0386(14) Uani 1 1 d . . .
C13 C 0.5066(5) 0.2704(5) -0.0610(3) 0.0347(13) Uani 1 1 d . A .
C14 C 0.2802(7) 0.3442(8) -0.1505(7) 0.035(2) Uani 0.60 1 d PDU A 1
H14A H 0.3116 0.3524 -0.0973 0.041 Uiso 0.60 1 calc PR A 1
H14B H 0.2972 0.4140 -0.1749 0.041 Uiso 0.60 1 calc PR A 1
C15 C 0.1656(8) 0.3411(9) -0.1603(6) 0.044(2) Uani 0.60 1 d PDU A 1
H15A H 0.1431 0.4112 -0.1402 0.067 Uiso 0.60 1 calc PR A 1
H15B H 0.1469 0.2748 -0.1342 0.067 Uiso 0.60 1 calc PR A 1
H15C H 0.1324 0.3352 -0.2126 0.067 Uiso 0.60 1 calc PR A 1
C16 C 0.2780(12) 0.2314(14) -0.2855(6) 0.073(4) Uani 0.60 1 d PDU A 1
H16A H 0.2978 0.1617 -0.3087 0.088 Uiso 0.60 1 calc PR A 1
H16B H 0.2028 0.2300 -0.2924 0.088 Uiso 0.60 1 calc PR A 1
C17 C 0.3045(14) 0.3273(16) -0.3219(7) 0.093(5) Uani 0.60 1 d PDU A 1
H17A H 0.2701 0.3234 -0.3741 0.139 Uiso 0.60 1 calc PR A 1
H17B H 0.3787 0.3288 -0.3165 0.139 Uiso 0.60 1 calc PR A 1
H17C H 0.2832 0.3969 -0.3005 0.139 Uiso 0.60 1 calc PR A 1
C18 C 0.2824(13) 0.0987(10) -0.1587(8) 0.091(4) Uani 0.60 1 d PDU A 1
H18A H 0.2072 0.1044 -0.1766 0.110 Uiso 0.60 1 calc PR A 1
H18B H 0.3057 0.0329 -0.1837 0.110 Uiso 0.60 1 calc PR A 1
C19 C 0.3057(13) 0.0784(12) -0.0841(7) 0.093(5) Uani 0.60 1 d PDU A 1
H19A H 0.2707 0.0089 -0.0741 0.140 Uiso 0.60 1 calc PR A 1
H19B H 0.2832 0.1432 -0.0589 0.140 Uiso 0.60 1 calc PR A 1
H19C H 0.3797 0.0685 -0.0664 0.140 Uiso 0.60 1 calc PR A 1
C20 C 0.755(2) 0.2948(13) -0.0363(6) 0.070(5) Uani 0.60 1 d PDU A 1
H20A H 0.7314 0.2361 -0.0060 0.084 Uiso 0.60 1 calc PR A 1
H20B H 0.8289 0.2825 -0.0317 0.084 Uiso 0.60 1 calc PR A 1
C21 C 0.7402(13) 0.4119(14) -0.0052(8) 0.073(5) Uani 0.60 1 d PDU A 1
H21A H 0.7791 0.4161 0.0460 0.110 Uiso 0.60 1 calc PR A 1
H21B H 0.6674 0.4241 -0.0076 0.110 Uiso 0.60 1 calc PR A 1
H21C H 0.7645 0.4709 -0.0340 0.110 Uiso 0.60 1 calc PR A 1
C22 C 0.7343(9) 0.3842(10) -0.1810(6) 0.049(3) Uani 0.60 1 d PDU A 1
H22A H 0.7085 0.3675 -0.2340 0.059 Uiso 0.60 1 calc PR A 1
H22B H 0.7033 0.4573 -0.1710 0.059 Uiso 0.60 1 calc PR A 1
C23 C 0.8480(8) 0.4008(11) -0.1663(6) 0.054(3) Uani 0.60 1 d PDU A 1
H23A H 0.8632 0.4628 -0.1973 0.081 Uiso 0.60 1 calc PR A 1
H23B H 0.8802 0.3301 -0.1775 0.081 Uiso 0.60 1 calc PR A 1
H23C H 0.8749 0.4205 -0.1145 0.081 Uiso 0.60 1 calc PR A 1
C24 C 0.7497(9) 0.1440(8) -0.1563(7) 0.055(3) Uani 0.60 1 d PDU A 1
H24A H 0.7272 0.1337 -0.2102 0.066 Uiso 0.60 1 calc PR A 1
H24B H 0.8248 0.1543 -0.1437 0.066 Uiso 0.60 1 calc PR A 1
C25 C 0.7231(15) 0.0345(10) -0.1178(11) 0.066(4) Uani 0.60 1 d PDU A 1
H25A H 0.7574 -0.0314 -0.1336 0.099 Uiso 0.60 1 calc PR A 1
H25B H 0.6489 0.0224 -0.1312 0.099 Uiso 0.60 1 calc PR A 1
H25C H 0.7461 0.0435 -0.0645 0.099 Uiso 0.60 1 calc PR A 1
C14B C 0.2504(12) 0.2464(12) -0.1425(8) 0.051(3) Uani 0.40 1 d PDU A 2
H14C H 0.1834 0.2091 -0.1618 0.061 Uiso 0.40 1 calc PR A 2
H14D H 0.2718 0.2294 -0.0893 0.061 Uiso 0.40 1 calc PR A 2
C15B C 0.2367(18) 0.3717(13) -0.1519(13) 0.059(5) Uani 0.40 1 d PDU A 2
H15D H 0.1857 0.3980 -0.1259 0.088 Uiso 0.40 1 calc PR A 2
H15E H 0.2135 0.3898 -0.2042 0.088 Uiso 0.40 1 calc PR A 2
H15F H 0.3020 0.4101 -0.1316 0.088 Uiso 0.40 1 calc PR A 2
C16B C 0.2740(15) 0.1681(13) -0.2813(7) 0.058(4) Uani 0.40 1 d PDU A 2
H16C H 0.3117 0.1102 -0.3030 0.069 Uiso 0.40 1 calc PR A 2
H16D H 0.2066 0.1344 -0.2813 0.069 Uiso 0.40 1 calc PR A 2
C17B C 0.2564(19) 0.257(2) -0.3283(9) 0.078(6) Uani 0.40 1 d PDU A 2
H17D H 0.2176 0.2309 -0.3765 0.117 Uiso 0.40 1 calc PR A 2
H17E H 0.3217 0.2895 -0.3328 0.117 Uiso 0.40 1 calc PR A 2
H17F H 0.2170 0.3156 -0.3096 0.117 Uiso 0.40 1 calc PR A 2
C18B C 0.3438(17) 0.0312(11) -0.1589(9) 0.078(4) Uani 0.40 1 d PDU A 2
H18C H 0.2723 0.0037 -0.1692 0.094 Uiso 0.40 1 calc PR A 2
H18D H 0.3789 -0.0125 -0.1910 0.094 Uiso 0.40 1 calc PR A 2
C19B C 0.3888(14) 0.0050(10) -0.0886(7) 0.048(4) Uani 0.40 1 d PDU A 2
H19D H 0.3846 -0.0776 -0.0813 0.073 Uiso 0.40 1 calc PR A 2
H19E H 0.3538 0.0451 -0.0557 0.073 Uiso 0.40 1 calc PR A 2
H19F H 0.4607 0.0284 -0.0776 0.073 Uiso 0.40 1 calc PR A 2
C20B C 0.755(3) 0.257(2) -0.0379(8) 0.072(6) Uani 0.40 1 d PDU A 2
H20C H 0.7192 0.2246 -0.0021 0.086 Uiso 0.40 1 calc PR A 2
H20D H 0.8247 0.2230 -0.0271 0.086 Uiso 0.40 1 calc PR A 2
C21B C 0.765(2) 0.386(2) -0.0268(14) 0.087(6) Uani 0.40 1 d PDU A 2
H21D H 0.8014 0.4027 0.0239 0.130 Uiso 0.40 1 calc PR A 2
H21E H 0.6964 0.4203 -0.0365 0.130 Uiso 0.40 1 calc PR A 2
H21F H 0.8028 0.4185 -0.0607 0.130 Uiso 0.40 1 calc PR A 2
C22B C 0.7602(14) 0.2697(15) -0.1890(10) 0.064(4) Uani 0.40 1 d PDU A 2
H22C H 0.8329 0.2752 -0.1624 0.077 Uiso 0.40 1 calc PR A 2
H22D H 0.7559 0.2146 -0.2297 0.077 Uiso 0.40 1 calc PR A 2
C23B C 0.7259(19) 0.3840(18) -0.2210(13) 0.077(6) Uani 0.40 1 d PDU A 2
H23D H 0.7716 0.4101 -0.2513 0.116 Uiso 0.40 1 calc PR A 2
H23E H 0.7275 0.4389 -0.1812 0.116 Uiso 0.40 1 calc PR A 2
H23F H 0.6560 0.3782 -0.2513 0.116 Uiso 0.40 1 calc PR A 2
C24B C 0.713(3) 0.0604(13) -0.1304(14) 0.081(5) Uani 0.40 1 d PDU A 2
H24C H 0.6635 0.0266 -0.1728 0.097 Uiso 0.40 1 calc PR A 2
H24D H 0.7824 0.0480 -0.1378 0.097 Uiso 0.40 1 calc PR A 2
C25B C 0.704(2) -0.0003(16) -0.0616(14) 0.109(7) Uani 0.40 1 d PDU A 2
H25D H 0.7201 -0.0814 -0.0652 0.163 Uiso 0.40 1 calc PR A 2
H25E H 0.6335 0.0070 -0.0556 0.163 Uiso 0.40 1 calc PR A 2
H25F H 0.7512 0.0337 -0.0191 0.163 Uiso 0.40 1 calc PR A 2
C26 C 0.5633(6) 0.1916(6) 0.5281(4) 0.0523(17) Uani 1 1 d . . .
H26A H 0.5527 0.1138 0.5071 0.063 Uiso 1 1 calc R . .
H26B H 0.5188 0.2003 0.5630 0.063 Uiso 1 1 calc R . .
C27 C 0.6719(6) 0.2038(7) 0.5690(4) 0.065(2) Uani 1 1 d . . .
H27A H 0.6880 0.1457 0.6077 0.097 Uiso 1 1 calc R . .
H27B H 0.6826 0.2800 0.5912 0.097 Uiso 1 1 calc R . .
H27C H 0.7165 0.1937 0.5351 0.097 Uiso 1 1 calc R . .
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
C13 Pd1 P1 84.4(2) .
C13 Pd1 P2B 92.3(2) .
P1 Pd1 P2B 169.5(2) .
C13 Pd1 P1B 88.6(3) .
P1 Pd1 P1B 12.41(17) .
P2B Pd1 P1B 158.3(3) .
C13 Pd1 P2 89.8(2) .
P1 Pd1 P2 171.15(14) .
P2B Pd1 P2 16.89(18) .
P1B Pd1 P2 174.75(17) .
C13 Pd1 Cl1 177.8(2) .
P1 Pd1 Cl1 96.5(3) .
P2B Pd1 Cl1 87.1(3) .
P1B Pd1 Cl1 92.7(3) .
P2 Pd1 Cl1 89.1(2) .
C13 Pd1 Cl1B 167.3(3) .
P1 Pd1 Cl1B 95.1(4) .
P2B Pd1 Cl1B 85.8(4) .
P1B Pd1 Cl1B 88.5(4) .
P2 Pd1 Cl1B 92.0(4) .
Cl1 Pd1 Cl1B 14.7(3) .
C14 P1 C18 107.5(6) .
C14 P1 C16 101.8(6) .
C18 P1 C16 100.0(6) .
C14 P1 Pd1 115.1(4) .
C18 P1 Pd1 118.7(6) .
C16 P1 Pd1 111.5(5) .
C20 P2 C22 105.9(7) .
C20 P2 C24 103.4(7) .
C22 P2 C24 103.0(5) .
C20 P2 Pd1 120.5(8) .
C22 P2 Pd1 116.6(4) .
C24 P2 Pd1 105.2(4) .
C14B P1B C16B 105.0(8) .
C14B P1B C18B 103.4(8) .
C16B P1B C18B 98.4(7) .
C14B P1B Pd1 123.7(6) .
C16B P1B Pd1 118.1(7) .
C18B P1B Pd1 104.2(8) .
C22B P2B C20B 106.7(11) .
C22B P2B C24B 102.3(9) .
C20B P2B C24B 103.7(10) .
C22B P2B Pd1 117.5(7) .
C20B P2B Pd1 118.6(14) .
C24B P2B Pd1 105.8(12) .
C2 O1 C26 118.6(5) .
C3 C1 C2 120.8(5) 3_666
C3 C1 C4 119.0(6) 3_666
C2 C1 C4 120.2(6) .
O1 C2 C3 125.3(6) .
O1 C2 C1 116.2(5) .
C3 C2 C1 118.5(6) .
C1 C3 C2 120.7(6) 3_666
C1 C3 H3 119.7 3_666
C2 C3 H3 119.7 .
C5 C4 C1 175.9(7) .
C4 C5 C6 176.8(7) .
C7 C6 C11 117.6(5) .
C7 C6 C5 123.0(6) .
C11 C6 C5 119.4(6) .
C6 C7 C8 121.5(6) .
C6 C7 H7 119.2 .
C8 C7 H7 119.2 .
C9 C8 C7 120.9(6) .
C9 C8 H8 119.6 .
C7 C8 H8 119.6 .
C10 C9 C8 117.3(5) .
C10 C9 C12 120.9(5) .
C8 C9 C12 121.8(5) .
C9 C10 C11 121.1(6) .
C9 C10 H10 119.4 .
C11 C10 H10 119.4 .
C6 C11 C10 121.2(6) .
C6 C11 H11 119.4 .
C10 C11 H11 119.4 .
C13 C12 C9 176.9(6) .
C12 C13 Pd1 178.0(5) .
C15 C14 P1 118.1(7) .
C15 C14 H14A 107.8 .
P1 C14 H14A 107.8 .
C15 C14 H14B 107.8 .
P1 C14 H14B 107.8 .
H14A C14 H14B 107.1 .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C17 C16 P1 114.4(11) .
C17 C16 H16A 108.7 .
P1 C16 H16A 108.7 .
C17 C16 H16B 108.7 .
P1 C16 H16B 108.7 .
H16A C16 H16B 107.6 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C19 C18 P1 113.5(11) .
C19 C18 H18A 108.9 .
P1 C18 H18A 108.9 .
C19 C18 H18B 108.9 .
P1 C18 H18B 108.9 .
H18A C18 H18B 107.7 .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C21 C20 P2 115.0(11) .
C21 C20 H20A 108.5 .
P2 C20 H20A 108.5 .
C21 C20 H20B 108.5 .
P2 C20 H20B 108.5 .
H20A C20 H20B 107.5 .
C20 C21 H21A 109.5 .
C20 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C20 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C23 C22 P2 116.9(7) .
C23 C22 H22A 108.1 .
P2 C22 H22A 108.1 .
C23 C22 H22B 108.1 .
P2 C22 H22B 108.1 .
H22A C22 H22B 107.3 .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C25 C24 P2 113.0(9) .
C25 C24 H24A 109.0 .
P2 C24 H24A 109.0 .
C25 C24 H24B 109.0 .
P2 C24 H24B 109.0 .
H24A C24 H24B 107.8 .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C15B C14B P1B 115.3(12) .
C15B C14B H14C 108.4 .
P1B C14B H14C 108.4 .
C15B C14B H14D 108.4 .
P1B C14B H14D 108.4 .
H14C C14B H14D 107.5 .
C14B C15B H15D 109.5 .
C14B C15B H15E 109.5 .
H15D C15B H15E 109.5 .
C14B C15B H15F 109.5 .
H15D C15B H15F 109.5 .
H15E C15B H15F 109.5 .
C17B C16B P1B 122.2(14) .
C17B C16B H16C 106.8 .
P1B C16B H16C 106.8 .
C17B C16B H16D 106.8 .
P1B C16B H16D 106.8 .
H16C C16B H16D 106.6 .
C16B C17B H17D 109.5 .
C16B C17B H17E 109.5 .
H17D C17B H17E 109.5 .
C16B C17B H17F 109.5 .
H17D C17B H17F 109.5 .
H17E C17B H17F 109.5 .
C19B C18B P1B 117.8(12) .
C19B C18B H18C 107.9 .
P1B C18B H18C 107.9 .
C19B C18B H18D 107.9 .
P1B C18B H18D 107.9 .
H18C C18B H18D 107.2 .
C18B C19B H19D 109.5 .
C18B C19B H19E 109.5 .
H19D C19B H19E 109.5 .
C18B C19B H19F 109.5 .
H19D C19B H19F 109.5 .
H19E C19B H19F 109.5 .
C21B C20B P2B 113.8(14) .
C21B C20B H20C 108.8 .
P2B C20B H20C 108.8 .
C21B C20B H20D 108.8 .
P2B C20B H20D 108.8 .
H20C C20B H20D 107.7 .
C20B C21B H21D 109.5 .
C20B C21B H21E 109.5 .
H21D C21B H21E 109.5 .
C20B C21B H21F 109.5 .
H21D C21B H21F 109.5 .
H21E C21B H21F 109.5 .
C23B C22B P2B 114.5(12) .
C23B C22B H22C 108.6 .
P2B C22B H22C 108.6 .
C23B C22B H22D 108.6 .
P2B C22B H22D 108.6 .
H22C C22B H22D 107.6 .
C22B C23B H23D 109.5 .
C22B C23B H23E 109.5 .
H23D C23B H23E 109.5 .
C22B C23B H23F 109.5 .
H23D C23B H23F 109.5 .
H23E C23B H23F 109.5 .
C25B C24B P2B 113.3(15) .
C25B C24B H24C 108.9 .
P2B C24B H24C 108.9 .
C25B C24B H24D 108.9 .
P2B C24B H24D 108.9 .
H24C C24B H24D 107.7 .
C24B C25B H25D 109.5 .
C24B C25B H25E 109.5 .
H25D C25B H25E 109.5 .
C24B C25B H25F 109.5 .
H25D C25B H25F 109.5 .
H25E C25B H25F 109.5 .
O1 C26 C27 113.1(6) .
O1 C26 H26A 109.0 .
C27 C26 H26A 109.0 .
O1 C26 H26B 109.0 .
C27 C26 H26B 109.0 .
H26A C26 H26B 107.8 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C13 1.948(6) .
Pd1 P1 2.282(7) .
Pd1 P2B 2.306(7) .
Pd1 P1B 2.336(8) .
Pd1 P2 2.340(4) .
Pd1 Cl1 2.346(6) .
Pd1 Cl1B 2.384(10) .
P1 C14 1.775(9) .
P1 C18 1.795(11) .
P1 C16 1.896(11) .
P2 C20 1.785(12) .
P2 C22 1.797(10) .
P2 C24 1.843(9) .
P1B C14B 1.787(12) .
P1B C16B 1.799(12) .
P1B C18B 1.863(13) .
P2B C22B 1.775(13) .
P2B C20B 1.783(14) .
P2B C24B 1.845(14) .
O1 C2 1.359(7) .
O1 C26 1.436(8) .
C1 C3 1.389(9) 3_666
C1 C2 1.405(9) .
C1 C4 1.429(7) .
C2 C3 1.398(8) .
C3 C1 1.389(9) 3_666
C3 H3 0.9500 .
C4 C5 1.201(8) .
C5 C6 1.430(8) .
C6 C7 1.372(9) .
C6 C11 1.372(9) .
C7 C8 1.385(9) .
C7 H7 0.9500 .
C8 C9 1.383(9) .
C8 H8 0.9500 .
C9 C10 1.380(8) .
C9 C12 1.446(8) .
C10 C11 1.386(8) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.183(8) .
C14 C15 1.510(12) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.40(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.379(16) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.520(16) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.502(14) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.553(18) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C14B C15B 1.483(17) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C16B C17B 1.35(2) .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18B C19B 1.349(17) .
C18B H18C 0.9900 .
C18B H18D 0.9900 .
C19B H19D 0.9800 .
C19B H19E 0.9800 .
C19B H19F 0.9800 .
C20B C21B 1.532(19) .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
C21B H21D 0.9800 .
C21B H21E 0.9800 .
C21B H21F 0.9800 .
C22B C23B 1.494(18) .
C22B H22C 0.9900 .
C22B H22D 0.9900 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24B C25B 1.50(2) .
C24B H24C 0.9900 .
C24B H24D 0.9900 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C26 C27 1.487(10) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C13 Pd1 P1 C14 49.7(5) . .
P2B Pd1 P1 C14 122.2(12) . .
P1B Pd1 P1 C14 159.1(18) . .
Cl1 Pd1 P1 C14 -128.3(5) . .
Cl1B Pd1 P1 C14 -143.0(6) . .
C13 Pd1 P1 C18 -79.7(6) . .
P2B Pd1 P1 C18 -7.2(15) . .
P1B Pd1 P1 C18 29.6(14) . .
Cl1 Pd1 P1 C18 102.3(6) . .
Cl1B Pd1 P1 C18 87.6(6) . .
C13 Pd1 P1 C16 165.0(6) . .
P2B Pd1 P1 C16 -122.5(13) . .
P1B Pd1 P1 C16 -85.7(16) . .
Cl1 Pd1 P1 C16 -13.0(6) . .
Cl1B Pd1 P1 C16 -27.7(6) . .
C13 Pd1 P2 C20 8.9(6) . .
P2B Pd1 P2 C20 -89.9(10) . .
Cl1 Pd1 P2 C20 -173.0(6) . .
Cl1B Pd1 P2 C20 -158.6(7) . .
C13 Pd1 P2 C22 -121.7(5) . .
P2B Pd1 P2 C22 139.5(10) . .
Cl1 Pd1 P2 C22 56.4(5) . .
Cl1B Pd1 P2 C22 70.8(5) . .
C13 Pd1 P2 C24 124.9(4) . .
P2B Pd1 P2 C24 26.1(8) . .
Cl1 Pd1 P2 C24 -57.0(4) . .
Cl1B Pd1 P2 C24 -42.5(5) . .
C13 Pd1 P1B C14B 31.1(7) . .
P1 Pd1 P1B C14B -38.9(14) . .
P2B Pd1 P1B C14B 124.0(8) . .
Cl1 Pd1 P1B C14B -147.2(7) . .
Cl1B Pd1 P1B C14B -161.3(7) . .
C13 Pd1 P1B C16B 166.2(6) . .
P1 Pd1 P1B C16B 96.2(16) . .
P2B Pd1 P1B C16B -100.9(8) . .
Cl1 Pd1 P1B C16B -12.0(6) . .
Cl1B Pd1 P1B C16B -26.2(7) . .
C13 Pd1 P1B C18B -86.0(6) . .
P1 Pd1 P1B C18B -156.0(17) . .
P2B Pd1 P1B C18B 6.9(10) . .
Cl1 Pd1 P1B C18B 95.8(6) . .
Cl1B Pd1 P1B C18B 81.6(6) . .
C13 Pd1 P2B C22B -140.9(8) . .
P1 Pd1 P2B C22B 147.3(13) . .
P1B Pd1 P2B C22B 126.9(9) . .
P2 Pd1 P2B C22B -59.4(10) . .
Cl1 Pd1 P2B C22B 37.0(8) . .
Cl1B Pd1 P2B C22B 51.6(8) . .
C13 Pd1 P2B C20B -10.1(9) . .
P1 Pd1 P2B C20B -81.9(15) . .
P1B Pd1 P2B C20B -102.3(11) . .
P2 Pd1 P2B C20B 71.4(11) . .
Cl1 Pd1 P2B C20B 167.7(9) . .
Cl1B Pd1 P2B C20B -177.6(10) . .
C13 Pd1 P2B C24B 105.6(8) . .
P1 Pd1 P2B C24B 33.9(15) . .
P1B Pd1 P2B C24B 13.5(11) . .
P2 Pd1 P2B C24B -172.9(12) . .
Cl1 Pd1 P2B C24B -76.5(8) . .
Cl1B Pd1 P2B C24B -61.8(9) . .
C26 O1 C2 C3 -10.2(9) . .
C26 O1 C2 C1 171.4(5) . .
C3 C1 C2 O1 178.9(5) 3_666 .
C4 C1 C2 O1 1.4(8) . .
C3 C1 C2 C3 0.3(9) 3_666 .
C4 C1 C2 C3 -177.2(5) . .
O1 C2 C3 C1 -178.7(6) . 3_666
C1 C2 C3 C1 -0.3(9) . 3_666
C11 C6 C7 C8 3.9(13) . .
C5 C6 C7 C8 -178.5(8) . .
C6 C7 C8 C9 1.7(14) . .
C7 C8 C9 C10 -5.5(12) . .
C7 C8 C9 C12 176.7(8) . .
C8 C9 C10 C11 3.7(11) . .
C12 C9 C10 C11 -178.4(6) . .
C7 C6 C11 C10 -5.7(11) . .
C5 C6 C11 C10 176.7(6) . .
C9 C10 C11 C6 1.9(11) . .
C18 P1 C14 C15 -42.7(12) . .
C16 P1 C14 C15 61.8(11) . .
Pd1 P1 C14 C15 -177.5(8) . .
C14 P1 C16 C17 67.1(13) . .
C18 P1 C16 C17 177.4(13) . .
Pd1 P1 C16 C17 -56.2(13) . .
C14 P1 C18 C19 -68.1(14) . .
C16 P1 C18 C19 -173.9(13) . .
Pd1 P1 C18 C19 64.7(13) . .
C22 P2 C20 C21 57.4(17) . .
C24 P2 C20 C21 165.4(14) . .
Pd1 P2 C20 C21 -77.6(15) . .
C20 P2 C22 C23 48.6(13) . .
C24 P2 C22 C23 -59.6(11) . .
Pd1 P2 C22 C23 -174.3(8) . .
C20 P2 C24 C25 69.2(13) . .
C22 P2 C24 C25 179.3(11) . .
Pd1 P2 C24 C25 -58.1(11) . .
C16B P1B C14B C15B -80.6(17) . .
C18B P1B C14B C15B 176.7(15) . .
Pd1 P1B C14B C15B 59.3(17) . .
C14B P1B C16B C17B 77(2) . .
C18B P1B C16B C17B -176.7(19) . .
Pd1 P1B C16B C17B -66(2) . .
C14B P1B C18B C19B -71.8(19) . .
C16B P1B C18B C19B -179.5(17) . .
Pd1 P1B C18B C19B 58.6(18) . .
C22B P2B C20B C21B 61(3) . .
C24B P2B C20B C21B 169(3) . .
Pd1 P2B C20B C21B -74(3) . .
C20B P2B C22B C23B -94(2) . .
C24B P2B C22B C23B 157.7(19) . .
Pd1 P2B C22B C23B 42(2) . .
C22B P2B C24B C25B 154(2) . .
C20B P2B C24B C25B 43(3) . .
Pd1 P2B C24B C25B -83(2) . .
C2 O1 C26 C27 -74.1(7) . .
