#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:16:13 +0200 (Wed 06 de Aug de 2025) $
#$Revision: 301613 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/44/1574427.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_1574427
loop_
_publ_author_name
'Qadir, Muhammad I.'
'Chacón-Rosales, Gustavo'
'Ebersol, Camila P.'
'Abarca, Gabriel'
'Matias, Pedro H. F.'
'de Oliveira, Heibbe Cristhian B.'
'Pontes, Renato B.'
'Stieler, Rafael'
'Dupont, Jairton'
_publ_section_title
;
 Surface palladium nanoparticles in ionic liquids modified with phosphorus
 ligands for enhanced catalytic semi-hydrogenation.
;
_journal_issue                   28
_journal_name_full               Nanoscale
_journal_page_first              16705
_journal_page_last               16712
_journal_paper_doi               10.1039/d5nr00789e
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C54 H66 Cl2 P2 Pd'
_chemical_formula_weight         954.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-07 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.4570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   23.9383(7)
_cell_length_b                   10.5614(3)
_cell_length_c                   31.7091(9)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.37
_cell_volume                     7461.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-AXS SMART APEX II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            103710
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         5.107
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       plate
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         15118
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0365P)²+18.8535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12427
_reflns_number_total             15118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nr00789e2.cif
_cod_data_source_block           PdCl2L12
_cod_depositor_comments          'Adding full bibliography for 1574427.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574427
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.83255(2) 0.53987(3) 0.83584(2) 0.03020(9) Uani 1 1 d . . . . .
Cl1 Cl 0.87515(5) 0.48249(11) 0.91208(4) 0.0482(3) Uani 1 1 d . . . . .
Cl2 Cl 0.79065(5) 0.60038(11) 0.75987(3) 0.0406(2) Uani 1 1 d . . . . .
P1 P 0.77307(4) 0.67913(10) 0.85779(3) 0.0327(2) Uani 1 1 d . . . . .
P2 P 0.89551(4) 0.40502(10) 0.81583(3) 0.0314(2) Uani 1 1 d . . . . .
C1 C 0.82305(18) 0.7973(4) 0.89439(14) 0.0398(9) Uani 1 1 d . . . . .
H1A H 0.7993 0.8565 0.9053 0.048 Uiso 1 1 calc R U . . .
H1B H 0.8524 0.7546 0.9211 0.048 Uiso 1 1 calc R U . . .
C2 C 0.8568(2) 0.8723(5) 0.86999(16) 0.0481(11) Uani 1 1 d . . . . .
H2A H 0.8292 0.9350 0.8497 0.058 Uiso 1 1 calc R U . . .
H2B H 0.8698 0.8136 0.8510 0.058 Uiso 1 1 calc R U . . .
C3 C 0.9124(2) 0.9420(5) 0.9027(2) 0.0601(13) Uani 1 1 d . . . . .
H3A H 0.9308 0.9929 0.8850 0.072 Uiso 1 1 calc R U . . .
H3B H 0.8997 1.0007 0.9219 0.072 Uiso 1 1 calc R U . . .
C4 C 0.9583(2) 0.8508(5) 0.93264(16) 0.0527(12) Uani 1 1 d . . . . .
C5 C 0.9679(3) 0.8337(9) 0.9776(2) 0.097(3) Uani 1 1 d . . . . .
H5 H 0.9471 0.8854 0.9915 0.117 Uiso 1 1 calc R U . . .
C6 C 1.0077(3) 0.7417(9) 1.0033(2) 0.101(2) Uani 1 1 d . U . . .
H6 H 1.0137 0.7318 1.0344 0.122 Uiso 1 1 calc R U . . .
C7 C 1.0374(3) 0.6674(8) 0.9845(2) 0.093(2) Uani 1 1 d . . . . .
H7 H 1.0632 0.6031 1.0021 0.112 Uiso 1 1 calc R U . . .
C8 C 1.0308(3) 0.6833(7) 0.9405(2) 0.0776(18) Uani 1 1 d . . . . .
H8 H 1.0532 0.6327 0.9275 0.093 Uiso 1 1 calc R U . . .
C9 C 0.9911(2) 0.7744(6) 0.91472(17) 0.0625(14) Uani 1 1 d . . . . .
H9 H 0.9863 0.7846 0.8838 0.075 Uiso 1 1 calc R U . . .
C10 C 0.7339(2) 0.6094(4) 0.89229(15) 0.0431(10) Uani 1 1 d . . . . .
H10A H 0.7612 0.6111 0.9245 0.052 Uiso 1 1 calc R U . . .
H10B H 0.6988 0.6630 0.8895 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7123(2) 0.4741(4) 0.8798(2) 0.0599(15) Uani 1 1 d . . . . .
H11A H 0.7475 0.4188 0.8845 0.072 Uiso 1 1 calc R U . . .
H11B H 0.6866 0.4708 0.8473 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6768(3) 0.4232(5) 0.9080(2) 0.0686(16) Uani 1 1 d . . . . .
H12A H 0.6709 0.3309 0.9029 0.082 Uiso 1 1 calc R U . . .
H12B H 0.7006 0.4367 0.9405 0.082 Uiso 1 1 calc R U . . .
C13 C 0.6165(2) 0.4855(4) 0.89649(16) 0.0446(10) Uani 1 1 d . . . . .
C14 C 0.6072(2) 0.5788(5) 0.92335(16) 0.0467(11) Uani 1 1 d . . . . .
H14 H 0.6392 0.6019 0.9504 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5531(3) 0.6396(6) 0.9124(2) 0.0642(15) Uani 1 1 d . . . . .
H15 H 0.5485 0.7042 0.9318 0.077 Uiso 1 1 calc R U . . .
C16 C 0.5067(3) 0.6094(7) 0.8749(3) 0.0786(19) Uani 1 1 d . . . . .
H16 H 0.4696 0.6530 0.8676 0.094 Uiso 1 1 calc R U . . .
C17 C 0.5125(3) 0.5153(8) 0.8470(2) 0.090(2) Uani 1 1 d . . . . .
H17 H 0.4793 0.4923 0.8207 0.107 Uiso 1 1 calc R U . . .
C18 C 0.5684(3) 0.4527(6) 0.8575(2) 0.0752(18) Uani 1 1 d . . . . .
H18 H 0.5730 0.3886 0.8380 0.090 Uiso 1 1 calc R U . . .
C19 C 0.71569(17) 0.7717(4) 0.81483(14) 0.0373(9) Uani 1 1 d . . . . .
H19A H 0.7032 0.8422 0.8300 0.045 Uiso 1 1 calc R U . . .
H19B H 0.7337 0.8093 0.7941 0.045 Uiso 1 1 calc R U . . .
C20 C 0.66005(19) 0.6969(5) 0.78673(16) 0.0484(11) Uani 1 1 d . . . . .
H20A H 0.6440 0.6523 0.8074 0.058 Uiso 1 1 calc R U . . .
H20B H 0.6715 0.6321 0.7688 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6105(2) 0.7815(5) 0.75436(15) 0.0531(12) Uani 1 1 d . . . . .
H21A H 0.6267 0.8258 0.7338 0.064 Uiso 1 1 calc R U . . .
H21B H 0.5769 0.7271 0.7356 0.064 Uiso 1 1 calc R U . . .
C22 C 0.58642(18) 0.8791(5) 0.77837(14) 0.0442(11) Uani 1 1 d . . . . .
C23 C 0.5916(2) 1.0070(6) 0.77222(16) 0.0549(13) Uani 1 1 d . . . . .
H23 H 0.6121 1.0352 0.7533 0.066 Uiso 1 1 calc R U . . .
C24 C 0.5676(2) 1.0951(6) 0.79301(18) 0.0639(14) Uani 1 1 d . . . . .
H24 H 0.5711 1.1829 0.7879 0.077 Uiso 1 1 calc R U . . .
C25 C 0.5383(2) 1.0557(7) 0.82143(18) 0.0669(16) Uani 1 1 d . . . . .
H25 H 0.5215 1.1161 0.8356 0.080 Uiso 1 1 calc R U . . .
C26 C 0.5340(2) 0.9292(6) 0.82865(18) 0.0621(15) Uani 1 1 d . . . . .
H26 H 0.5150 0.9015 0.8486 0.075 Uiso 1 1 calc R U . . .
C27 C 0.5571(2) 0.8410(5) 0.80707(16) 0.0537(12) Uani 1 1 d . . . . .
H27 H 0.5529 0.7532 0.8118 0.064 Uiso 1 1 calc R U . . .
C28 C 0.85159(18) 0.2800(4) 0.77911(14) 0.0387(9) Uani 1 1 d . . . . .
H28A H 0.8228 0.3182 0.7511 0.046 Uiso 1 1 calc R U . . .
H28B H 0.8787 0.2239 0.7704 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8171(2) 0.2008(5) 0.80208(15) 0.0464(11) Uani 1 1 d . . . . .
H29A H 0.8027 0.2573 0.8209 0.056 Uiso 1 1 calc R U . . .
H29B H 0.8448 0.1385 0.8225 0.056 Uiso 1 1 calc R U . . .
C30 C 0.7631(2) 0.1302(5) 0.76843(17) 0.0526(12) Uani 1 1 d . . . . .
H30A H 0.7769 0.0765 0.7485 0.063 Uiso 1 1 calc R U . . .
H30B H 0.7456 0.0739 0.7854 0.063 Uiso 1 1 calc R U . . .
C31 C 0.7155(2) 0.2200(4) 0.73972(16) 0.0456(10) Uani 1 1 d . . . . .
C32 C 0.6770(2) 0.2797(5) 0.75741(16) 0.0515(12) Uani 1 1 d . . . . .
H32 H 0.6800 0.2604 0.7874 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6342(2) 0.3671(5) 0.73215(19) 0.0600(13) Uani 1 1 d . . . . .
H33 H 0.6086 0.4070 0.7450 0.072 Uiso 1 1 calc R U . . .
C34 C 0.6293(2) 0.3952(6) 0.68878(19) 0.0665(15) Uani 1 1 d . . . . .
H34 H 0.6000 0.4542 0.6714 0.080 Uiso 1 1 calc R U . . .
C35 C 0.6664(3) 0.3385(6) 0.67064(17) 0.0682(16) Uani 1 1 d . . . . .
H35 H 0.6630 0.3586 0.6406 0.082 Uiso 1 1 calc R U . . .
C36 C 0.7091(2) 0.2514(6) 0.69576(17) 0.0597(13) Uani 1 1 d . . . . .
H36 H 0.7345 0.2125 0.6825 0.072 Uiso 1 1 calc R U . . .
C37 C 0.93538(18) 0.4811(4) 0.78341(14) 0.0402(10) Uani 1 1 d . . . . .
H37A H 0.9612 0.4177 0.7764 0.048 Uiso 1 1 calc R U . . .
H37B H 0.9058 0.5121 0.7544 0.048 Uiso 1 1 calc R U . . .
C38 C 0.9740(2) 0.5913(5) 0.8087(2) 0.0601(14) Uani 1 1 d . . . . .
H38A H 1.0024 0.5607 0.8383 0.072 Uiso 1 1 calc R U . . .
H38B H 0.9479 0.6559 0.8147 0.072 Uiso 1 1 calc R U . . .
C39 C 1.0099(3) 0.6537(5) 0.7827(2) 0.0690(17) Uani 1 1 d . . . . .
H39A H 0.9819 0.6794 0.7523 0.083 Uiso 1 1 calc R U . . .
H39B H 1.0296 0.7310 0.7991 0.083 Uiso 1 1 calc R U . . .
C40 C 1.05695(19) 0.5667(4) 0.77754(16) 0.0423(10) Uani 1 1 d . . . . .
C41 C 1.1122(3) 0.5498(6) 0.81347(19) 0.0639(15) Uani 1 1 d . . . . .
H41 H 1.1208 0.5948 0.8411 0.077 Uiso 1 1 calc R U . . .
C42 C 1.1545(2) 0.4656(7) 0.8081(2) 0.078(2) Uani 1 1 d . . . . .
H42 H 1.1920 0.4543 0.8322 0.094 Uiso 1 1 calc R U . . .
C43 C 1.1426(3) 0.4003(6) 0.7690(3) 0.0777(19) Uani 1 1 d . . . . .
H43 H 1.1714 0.3430 0.7658 0.093 Uiso 1 1 calc R U . . .
C44 C 1.0897(3) 0.4172(5) 0.7347(2) 0.0689(17) Uani 1 1 d . . . . .
H44 H 1.0817 0.3726 0.7071 0.083 Uiso 1 1 calc R U . . .
C45 C 1.0470(2) 0.4978(5) 0.73899(17) 0.0506(12) Uani 1 1 d . . . . .
H45 H 1.0097 0.5058 0.7145 0.061 Uiso 1 1 calc R U . . .
C46 C 0.95426(18) 0.3283(4) 0.86311(14) 0.0392(9) Uani 1 1 d . . . . .
H46A H 0.9785 0.3950 0.8836 0.047 Uiso 1 1 calc R U . . .
H46B H 0.9348 0.2783 0.8804 0.047 Uiso 1 1 calc R U . . .
C47 C 0.99649(19) 0.2414(5) 0.85068(15) 0.0462(11) Uani 1 1 d . . . . .
H47A H 1.0122 0.2872 0.8301 0.055 Uiso 1 1 calc R U . . .
H47B H 0.9737 0.1672 0.8341 0.055 Uiso 1 1 calc R U . . .
C48 C 1.0490(2) 0.1956(5) 0.89185(16) 0.0532(12) Uani 1 1 d . . . . .
H48A H 1.0719 0.2700 0.9083 0.064 Uiso 1 1 calc R U . . .
H48B H 1.0331 0.1508 0.9125 0.064 Uiso 1 1 calc R U . . .
C49 C 1.09073(18) 0.1086(5) 0.88003(14) 0.0422(10) Uani 1 1 d . . . . .
C50 C 1.1231(2) 0.1489(6) 0.85386(18) 0.0620(14) Uani 1 1 d . . . . .
H50 H 1.1196 0.2340 0.8435 0.074 Uiso 1 1 calc R U . . .
C51 C 1.1603(3) 0.0654(9) 0.8430(2) 0.088(2) Uani 1 1 d . . . . .
H51 H 1.1824 0.0938 0.8253 0.106 Uiso 1 1 calc R U . . .
C52 C 1.1655(3) -0.0582(9) 0.8575(2) 0.100(3) Uani 1 1 d . U . . .
H52 H 1.1908 -0.1154 0.8496 0.120 Uiso 1 1 calc R U . . .
C53 C 1.1338(4) -0.0983(7) 0.8833(3) 0.102(3) Uani 1 1 d . . . . .
H53 H 1.1373 -0.1833 0.8937 0.122 Uiso 1 1 calc R U . . .
C54 C 1.0972(3) -0.0152(6) 0.8942(2) 0.0666(15) Uani 1 1 d . . . . .
H54 H 1.0755 -0.0443 0.9121 0.080 Uiso 1 1 calc R U . . .
Pd2 Pd 0.5000 0.5000 0.5000 0.02515(10) Uani 1 2 d S . P . .
Cl3 Cl 0.47024(4) 0.57067(10) 0.42522(3) 0.0347(2) Uani 1 1 d . . . . .
P3 P 0.43211(4) 0.63345(10) 0.51482(3) 0.0283(2) Uani 1 1 d . . . . .
C55 C 0.37382(17) 0.7059(4) 0.46547(13) 0.0355(9) Uani 1 1 d . . . . .
H55A H 0.3935 0.7465 0.4464 0.043 Uiso 1 1 calc R U . . .
H55B H 0.3476 0.6377 0.4472 0.043 Uiso 1 1 calc R U . . .
C56 C 0.33444(18) 0.8044(5) 0.47650(14) 0.0436(10) Uani 1 1 d . . . . .
H56A H 0.3592 0.8793 0.4904 0.052 Uiso 1 1 calc R U . . .
H56B H 0.3191 0.7685 0.4990 0.052 Uiso 1 1 calc R U . . .
C57 C 0.28120(19) 0.8464(5) 0.43451(15) 0.0446(10) Uani 1 1 d . . . . .
H57A H 0.2962 0.8780 0.4112 0.054 Uiso 1 1 calc R U . . .
H57B H 0.2549 0.7728 0.4217 0.054 Uiso 1 1 calc R U . . .
C58 C 0.24520(17) 0.9496(5) 0.44603(14) 0.0414(10) Uani 1 1 d . . . . .
C59 C 0.2526(2) 1.0750(5) 0.43673(16) 0.0498(11) Uani 1 1 d . . . . .
H59 H 0.2783 1.0954 0.4209 0.060 Uiso 1 1 calc R U . . .
C60 C 0.2233(3) 1.1721(6) 0.44994(18) 0.0646(15) Uani 1 1 d . . . . .
H60 H 0.2295 1.2576 0.4434 0.078 Uiso 1 1 calc R U . . .
C61 C 0.1858(2) 1.1449(6) 0.47211(19) 0.0661(15) Uani 1 1 d . . . . .
H61 H 0.1659 1.2113 0.4812 0.079 Uiso 1 1 calc R U . . .
C62 C 0.1768(2) 1.0214(7) 0.4814(2) 0.0695(17) Uani 1 1 d . . . . .
H62 H 0.1502 1.0021 0.4966 0.083 Uiso 1 1 calc R U . . .
C63 C 0.2067(2) 0.9237(6) 0.46838(18) 0.0582(13) Uani 1 1 d . . . . .
H63 H 0.2004 0.8384 0.4750 0.070 Uiso 1 1 calc R U . . .
C64 C 0.38983(16) 0.5586(4) 0.54587(13) 0.0329(8) Uani 1 1 d . . . . .
H64A H 0.4185 0.5292 0.5755 0.039 Uiso 1 1 calc R U . . .
H64B H 0.3636 0.6230 0.5518 0.039 Uiso 1 1 calc R U . . .
C65 C 0.3514(2) 0.4472(4) 0.52158(15) 0.0419(10) Uani 1 1 d . . . . .
H65A H 0.3774 0.3810 0.5164 0.050 Uiso 1 1 calc R U . . .
H65B H 0.3229 0.4754 0.4917 0.050 Uiso 1 1 calc R U . . .
C66 C 0.3164(2) 0.3914(4) 0.54871(16) 0.0440(10) Uani 1 1 d . . . . .
H66A H 0.2943 0.3155 0.5328 0.053 Uiso 1 1 calc R U . . .
H66B H 0.3450 0.3642 0.5787 0.053 Uiso 1 1 calc R U . . .
C67 C 0.27208(19) 0.4851(4) 0.55532(15) 0.0404(10) Uani 1 1 d . . . . .
C68 C 0.2190(2) 0.5139(5) 0.51943(16) 0.0486(11) Uani 1 1 d . . . . .
H68 H 0.2099 0.4730 0.4910 0.058 Uiso 1 1 calc R U . . .
C69 C 0.1792(2) 0.6020(5) 0.5251(2) 0.0579(13) Uani 1 1 d . . . . .
H69 H 0.1431 0.6211 0.5005 0.069 Uiso 1 1 calc R U . . .
C70 C 0.1918(3) 0.6619(5) 0.5661(2) 0.0634(15) Uani 1 1 d . . . . .
H70 H 0.1646 0.7225 0.5696 0.076 Uiso 1 1 calc R U . . .
C71 C 0.2436(3) 0.6340(5) 0.6017(2) 0.0600(14) Uani 1 1 d . . . . .
H71 H 0.2519 0.6748 0.6301 0.072 Uiso 1 1 calc R U . . .
C72 C 0.2840(2) 0.5461(5) 0.59657(16) 0.0475(11) Uani 1 1 d . . . . .
H72 H 0.3199 0.5277 0.6214 0.057 Uiso 1 1 calc R U . . .
C73 C 0.46913(18) 0.7650(4) 0.55148(13) 0.0356(9) Uani 1 1 d . . . . .
H73A H 0.4389 0.8118 0.5599 0.043 Uiso 1 1 calc R U . . .
H73B H 0.4992 0.7306 0.5797 0.043 Uiso 1 1 calc R U . . .
C74 C 0.5004(2) 0.8581(4) 0.53042(15) 0.0466(11) Uani 1 1 d . . . . .
H74A H 0.4759 0.8670 0.4978 0.056 Uiso 1 1 calc R U . . .
H74B H 0.5021 0.9420 0.5447 0.056 Uiso 1 1 calc R U . . .
C75 C 0.5629(2) 0.8202(5) 0.53526(15) 0.0471(11) Uani 1 1 d . . . . .
H75A H 0.5776 0.8798 0.5175 0.057 Uiso 1 1 calc R U . . .
H75B H 0.5615 0.7348 0.5220 0.057 Uiso 1 1 calc R U . . .
C76 C 0.60742(17) 0.8181(4) 0.58365(14) 0.0386(9) Uani 1 1 d . . . . .
C77 C 0.6191(2) 0.9258(5) 0.60969(17) 0.0503(11) Uani 1 1 d . . . . .
H77 H 0.5990 1.0023 0.5972 0.060 Uiso 1 1 calc R U . . .
C78 C 0.6598(2) 0.9249(7) 0.65379(19) 0.0679(16) Uani 1 1 d . . . . .
H78 H 0.6675 1.0006 0.6712 0.081 Uiso 1 1 calc R U . . .
C79 C 0.6889(2) 0.8158(7) 0.6726(2) 0.0712(17) Uani 1 1 d . . . . .
H79 H 0.7169 0.8157 0.7029 0.085 Uiso 1 1 calc R U . . .
C80 C 0.6779(2) 0.7071(7) 0.6477(2) 0.0726(17) Uani 1 1 d . . . . .
H80 H 0.6979 0.6309 0.6606 0.087 Uiso 1 1 calc R U . . .
C81 C 0.6367(2) 0.7083(5) 0.6028(2) 0.0594(13) Uani 1 1 d . . . . .
H81 H 0.6289 0.6325 0.5855 0.071 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Pd1 P2 177.65(4) . . ?
P1 Pd1 Cl1 86.43(4) . . ?
P2 Pd1 Cl1 92.43(4) . . ?
P1 Pd1 Cl2 93.25(4) . . ?
P2 Pd1 Cl2 87.86(3) . . ?
Cl1 Pd1 Cl2 179.10(5) . . ?
C1 P1 C19 104.4(2) . . ?
C1 P1 C10 104.8(2) . . ?
C19 P1 C10 104.5(2) . . ?
C1 P1 Pd1 107.02(13) . . ?
C19 P1 Pd1 119.48(14) . . ?
C10 P1 Pd1 115.29(15) . . ?
C28 P2 C37 104.9(2) . . ?
C28 P2 C46 107.1(2) . . ?
C37 P2 C46 104.7(2) . . ?
C28 P2 Pd1 109.81(13) . . ?
C37 P2 Pd1 114.13(15) . . ?
C46 P2 Pd1 115.41(13) . . ?
C2 C1 P1 112.2(3) . . ?
C1 C2 C3 113.1(4) . . ?
C4 C3 C2 111.6(4) . . ?
C5 C4 C9 116.5(5) . . ?
C5 C4 C3 123.0(5) . . ?
C9 C4 C3 120.4(5) . . ?
C4 C5 C6 121.2(6) . . ?
C7 C6 C5 120.6(6) . . ?
C6 C7 C8 120.4(7) . . ?
C7 C8 C9 119.2(6) . . ?
C4 C9 C8 122.0(5) . . ?
C11 C10 P1 114.9(3) . . ?
C10 C11 C12 112.6(4) . . ?
C13 C12 C11 113.0(4) . . ?
C14 C13 C18 117.3(5) . . ?
C14 C13 C12 121.6(5) . . ?
C18 C13 C12 121.1(5) . . ?
C15 C14 C13 122.2(5) . . ?
C16 C15 C14 120.8(6) . . ?
C15 C16 C17 120.1(6) . . ?
C16 C17 C18 119.6(6) . . ?
C13 C18 C17 119.8(6) . . ?
C20 C19 P1 114.6(3) . . ?
C19 C20 C21 112.6(4) . . ?
C22 C21 C20 113.7(4) . . ?
C23 C22 C27 117.9(5) . . ?
C23 C22 C21 121.7(4) . . ?
C27 C22 C21 120.4(5) . . ?
C22 C23 C24 121.3(5) . . ?
C23 C24 C25 120.2(6) . . ?
C26 C25 C24 119.2(5) . . ?
C25 C26 C27 120.5(5) . . ?
C26 C27 C22 121.0(5) . . ?
C29 C28 P2 112.2(3) . . ?
C28 C29 C30 113.4(4) . . ?
C31 C30 C29 111.8(4) . . ?
C36 C31 C32 116.8(5) . . ?
C36 C31 C30 122.6(5) . . ?
C32 C31 C30 120.5(4) . . ?
C31 C32 C33 121.6(5) . . ?
C34 C33 C32 119.7(5) . . ?
C35 C34 C33 120.0(5) . . ?
C34 C35 C36 120.4(5) . . ?
C31 C36 C35 121.5(5) . . ?
C38 C37 P2 112.6(3) . . ?
C37 C38 C39 113.5(4) . . ?
C40 C39 C38 112.5(4) . . ?
C45 C40 C41 117.5(5) . . ?
C45 C40 C39 122.0(5) . . ?
C41 C40 C39 120.5(5) . . ?
C42 C41 C40 119.2(5) . . ?
C43 C42 C41 120.9(6) . . ?
C44 C43 C42 119.6(6) . . ?
C43 C44 C45 121.0(6) . . ?
C40 C45 C44 121.8(5) . . ?
C47 C46 P2 116.1(3) . . ?
C46 C47 C48 112.8(4) . . ?
C49 C48 C47 113.3(4) . . ?
C54 C49 C50 117.8(5) . . ?
C54 C49 C48 120.4(5) . . ?
C50 C49 C48 121.8(5) . . ?
C51 C50 C49 120.2(6) . . ?
C52 C51 C50 120.7(6) . . ?
C53 C52 C51 119.4(6) . . ?
C54 C53 C52 119.8(7) . . ?
C53 C54 C49 122.2(6) . . ?
P3 Pd2 P3 180.0 3_666 . ?
P3 Pd2 Cl3 87.97(3) 3_666 . ?
P3 Pd2 Cl3 92.03(3) . . ?
P3 Pd2 Cl3 92.03(3) 3_666 3_666 ?
P3 Pd2 Cl3 87.97(3) . 3_666 ?
Cl3 Pd2 Cl3 180.0 . 3_666 ?
C73 P3 C64 102.85(18) . . ?
C73 P3 C55 105.5(2) . . ?
C64 P3 C55 103.92(18) . . ?
C73 P3 Pd2 112.25(13) . . ?
C64 P3 Pd2 114.32(14) . . ?
C55 P3 Pd2 116.67(13) . . ?
C56 C55 P3 115.3(3) . . ?
C55 C56 C57 112.6(3) . . ?
C58 C57 C56 111.4(4) . . ?
C63 C58 C59 117.5(5) . . ?
C63 C58 C57 121.8(5) . . ?
C59 C58 C57 120.6(4) . . ?
C58 C59 C60 121.6(5) . . ?
C61 C60 C59 120.2(6) . . ?
C60 C61 C62 119.9(5) . . ?
C61 C62 C63 119.9(5) . . ?
C58 C63 C62 121.0(5) . . ?
C65 C64 P3 114.4(3) . . ?
C64 C65 C66 111.7(3) . . ?
C67 C66 C65 112.5(4) . . ?
C72 C67 C68 118.5(4) . . ?
C72 C67 C66 121.2(4) . . ?
C68 C67 C66 120.2(4) . . ?
C69 C68 C67 120.3(5) . . ?
C70 C69 C68 120.4(5) . . ?
C71 C70 C69 120.1(5) . . ?
C70 C71 C72 120.2(5) . . ?
C67 C72 C71 120.5(5) . . ?
C74 C73 P3 114.4(3) . . ?
C75 C74 C73 114.4(4) . . ?
C74 C75 C76 114.4(4) . . ?
C77 C76 C81 118.3(4) . . ?
C77 C76 C75 120.7(4) . . ?
C81 C76 C75 121.0(4) . . ?
C76 C77 C78 121.1(5) . . ?
C79 C78 C77 120.4(6) . . ?
C80 C79 C78 119.8(5) . . ?
C79 C80 C81 119.7(6) . . ?
C76 C81 C80 120.7(5) . . ?
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 P1 2.3236(10) . ?
Pd1 P2 2.3242(10) . ?
Pd1 Cl1 2.3341(11) . ?
Pd1 Cl2 2.3346(10) . ?
P1 C1 1.822(5) . ?
P1 C19 1.825(4) . ?
P1 C10 1.836(4) . ?
P2 C28 1.819(4) . ?
P2 C37 1.825(4) . ?
P2 C46 1.828(4) . ?
C1 C2 1.529(6) . ?
C2 C3 1.542(7) . ?
C3 C4 1.508(7) . ?
C4 C5 1.370(8) . ?
C4 C9 1.383(7) . ?
C5 C6 1.395(10) . ?
C6 C7 1.335(10) . ?
C7 C8 1.354(9) . ?
C8 C9 1.390(8) . ?
C10 C11 1.521(7) . ?
C11 C12 1.538(6) . ?
C12 C13 1.503(7) . ?
C13 C14 1.374(7) . ?
C13 C18 1.390(7) . ?
C14 C15 1.372(7) . ?
C15 C16 1.335(9) . ?
C16 C17 1.372(10) . ?
C17 C18 1.418(10) . ?
C19 C20 1.524(6) . ?
C20 C21 1.538(7) . ?
C21 C22 1.515(7) . ?
C22 C23 1.377(7) . ?
C22 C27 1.397(6) . ?
C23 C24 1.382(7) . ?
C24 C25 1.393(8) . ?
C25 C26 1.366(9) . ?
C26 C27 1.385(7) . ?
C28 C29 1.534(6) . ?
C29 C30 1.535(6) . ?
C30 C31 1.506(6) . ?
C31 C36 1.386(7) . ?
C31 C32 1.393(7) . ?
C32 C33 1.394(7) . ?
C33 C34 1.369(8) . ?
C34 C35 1.360(8) . ?
C35 C36 1.390(8) . ?
C37 C38 1.520(7) . ?
C38 C39 1.537(6) . ?
C39 C40 1.508(6) . ?
C40 C45 1.367(7) . ?
C40 C41 1.406(7) . ?
C41 C42 1.405(9) . ?
C42 C43 1.355(9) . ?
C43 C44 1.346(9) . ?
C44 C45 1.374(7) . ?
C46 C47 1.520(5) . ?
C47 C48 1.522(6) . ?
C48 C49 1.503(6) . ?
C49 C54 1.373(7) . ?
C49 C50 1.393(7) . ?
C50 C51 1.384(8) . ?
C51 C52 1.374(11) . ?
C52 C53 1.372(11) . ?
C53 C54 1.370(9) . ?
Pd2 P3 2.3254(9) 3_666 ?
Pd2 P3 2.3254(9) . ?
Pd2 Cl3 2.3348(9) . ?
Pd2 Cl3 2.3349(9) 3_666 ?
P3 C73 1.820(4) . ?
P3 C64 1.830(4) . ?
P3 C55 1.839(4) . ?
C55 C56 1.528(6) . ?
C56 C57 1.534(6) . ?
C57 C58 1.514(6) . ?
C58 C63 1.380(6) . ?
C58 C59 1.383(7) . ?
C59 C60 1.390(7) . ?
C60 C61 1.357(8) . ?
C61 C62 1.372(9) . ?
C62 C63 1.401(8) . ?
C64 C65 1.518(6) . ?
C65 C66 1.522(6) . ?
C66 C67 1.520(6) . ?
C67 C72 1.391(6) . ?
C67 C68 1.395(6) . ?
C68 C69 1.389(7) . ?
C69 C70 1.376(8) . ?
C70 C71 1.369(8) . ?
C71 C72 1.393(7) . ?
C73 C74 1.530(6) . ?
C74 C75 1.501(6) . ?
C75 C76 1.514(6) . ?
C76 C77 1.373(6) . ?
C76 C81 1.376(7) . ?
C77 C78 1.381(7) . ?
C78 C79 1.366(9) . ?
C79 C80 1.364(9) . ?
C80 C81 1.404(8) . ?
