#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003659.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_7003659
loop_
_publ_author_name
'Bielsa, Raquel'
'Navarro, Rafael'
'Soler, Tatiana'
'Urriolabeitia, Esteban P.'
_publ_section_title
;
 Synthesis and structure of tetranuclear orthometallated Pd(ii)
 complexes derived from bis-iminophosphoranes
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              1787
_journal_page_last               1794
_journal_paper_doi               10.1039/b718108f
_journal_year                    2008
_chemical_formula_moiety         'C54 H46 N2 O6 P2 Pd2, 4(C H Cl3)'
_chemical_formula_sum            'C58 H50 Cl12 N2 O6 P2 Pd2'
_chemical_formula_weight         1571.14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1952(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.64371(14)
_cell_length_b                   29.8167(3)
_cell_length_c                   13.64503(9)
_cell_measurement_reflns_used    36628
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      32.66
_cell_measurement_theta_min      3.78
_cell_volume                     6364.60(10)
_computing_cell_refinement
;
CrysAlis RED (Oxford, 2005)
;
_computing_data_collection
;
CrysAlis CCD (Oxford, 2005)
;
_computing_data_reduction
;
CrysAlis RED (Oxford, 2005)
;
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            88744
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.9468
_exptl_absorpt_correction_T_min  0.7934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker/Siemens SADABS V2.03'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0596P)²+32.9488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                9970
_reflns_number_total             11159
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b718108f.txt
_cod_data_source_block           sq2c
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7003659
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 0.43734(2) 0.617760(12) -0.06571(3) 0.02668(11) Uani 1 1 d . . .
O1 O 0.5645(2) 0.60077(12) -0.0867(3) 0.0349(8) Uani 1 1 d . . .
C1 C 0.6881(4) 0.5733(3) -0.1622(6) 0.071(2) Uani 1 1 d . . .
H1A H 0.7193 0.5945 -0.1232 0.107 Uiso 1 1 calc R . .
H1B H 0.7114 0.5725 -0.2272 0.107 Uiso 1 1 calc R . .
H1C H 0.6926 0.5440 -0.1331 0.107 Uiso 1 1 calc R . .
C2 C 0.5957(4) 0.5869(2) -0.1672(4) 0.0451(14) Uani 1 1 d . . .
C3 C 0.5525(4) 0.5831(2) -0.2552(4) 0.0561(17) Uani 1 1 d . . .
H3 H 0.5839 0.5742 -0.3096 0.067 Uiso 1 1 calc R . .
C4 C 0.4657(5) 0.5915(2) -0.2693(4) 0.0506(16) Uani 1 1 d . . .
O2 O 0.4106(3) 0.60366(13) -0.2062(3) 0.0411(9) Uani 1 1 d . . .
C5 C 0.4287(6) 0.5860(4) -0.3716(5) 0.092(3) Uani 1 1 d . . .
H5A H 0.3825 0.5648 -0.3699 0.138 Uiso 1 1 calc R . .
H5B H 0.4723 0.5752 -0.4150 0.138 Uiso 1 1 calc R . .
H5C H 0.4078 0.6144 -0.3947 0.138 Uiso 1 1 calc R . .
C6 C 0.3178(3) 0.63555(16) -0.0424(4) 0.0294(10) Uani 1 1 d . . .
C7 C 0.2489(4) 0.62290(18) -0.1001(4) 0.0369(12) Uani 1 1 d . . .
H7 H 0.2577 0.6036 -0.1527 0.044 Uiso 1 1 calc R . .
C8 C 0.1683(4) 0.6382(2) -0.0811(4) 0.0430(13) Uani 1 1 d . . .
H8 H 0.1234 0.6294 -0.1217 0.052 Uiso 1 1 calc R . .
C9 C 0.1516(3) 0.6665(2) -0.0028(4) 0.0419(13) Uani 1 1 d . . .
H9 H 0.0964 0.6768 0.0087 0.050 Uiso 1 1 calc R . .
C10 C 0.2179(3) 0.67910(19) 0.0574(4) 0.0380(12) Uani 1 1 d . . .
H10 H 0.2082 0.6979 0.1107 0.046 Uiso 1 1 calc R . .
C11 C 0.2993(3) 0.66345(16) 0.0376(3) 0.0283(10) Uani 1 1 d . . .
P1 P 0.38890(8) 0.67490(4) 0.11409(9) 0.0275(3) Uani 1 1 d . . .
C12 C 0.3573(3) 0.66607(17) 0.2391(4) 0.0307(11) Uani 1 1 d . . .
C13 C 0.3535(4) 0.62238(19) 0.2758(4) 0.0431(13) Uani 1 1 d . . .
H13 H 0.3711 0.5985 0.2371 0.052 Uiso 1 1 calc R . .
C14 C 0.3239(4) 0.6146(2) 0.3688(4) 0.0461(14) Uani 1 1 d . . .
H14 H 0.3222 0.5855 0.3933 0.055 Uiso 1 1 calc R . .
C15 C 0.2964(4) 0.6501(2) 0.4262(4) 0.0416(13) Uani 1 1 d . . .
H15 H 0.2763 0.6447 0.4891 0.050 Uiso 1 1 calc R . .
C16 C 0.2988(4) 0.69238(19) 0.3914(4) 0.0386(12) Uani 1 1 d . . .
H16 H 0.2803 0.7160 0.4305 0.046 Uiso 1 1 calc R . .
C17 C 0.3289(3) 0.70080(18) 0.2970(4) 0.0346(11) Uani 1 1 d . . .
H17 H 0.3299 0.7300 0.2732 0.042 Uiso 1 1 calc R . .
C18 C 0.4211(3) 0.73222(16) 0.1004(4) 0.0304(11) Uani 1 1 d . . .
C19 C 0.4897(4) 0.74902(18) 0.1551(4) 0.0368(12) Uani 1 1 d . . .
H19 H 0.5181 0.7307 0.1997 0.044 Uiso 1 1 calc R . .
C20 C 0.5152(4) 0.79338(19) 0.1427(4) 0.0429(13) Uani 1 1 d . . .
H20 H 0.5602 0.8049 0.1797 0.051 Uiso 1 1 calc R . .
C21 C 0.4740(4) 0.82011(18) 0.0758(4) 0.0467(15) Uani 1 1 d . . .
H21 H 0.4916 0.8496 0.0674 0.056 Uiso 1 1 calc R . .
C22 C 0.4077(4) 0.80401(19) 0.0215(5) 0.0469(14) Uani 1 1 d . . .
H22 H 0.3805 0.8225 -0.0238 0.056 Uiso 1 1 calc R . .
C23 C 0.3807(4) 0.76002(19) 0.0336(4) 0.0418(13) Uani 1 1 d . . .
H23 H 0.3352 0.7492 -0.0033 0.050 Uiso 1 1 calc R . .
N1 N 0.4565(3) 0.63622(13) 0.0761(3) 0.0284(9) Uani 1 1 d . . .
C24 C 0.5252(3) 0.62740(16) 0.1355(3) 0.0269(10) Uani 1 1 d . . .
O3 O 0.5454(2) 0.65202(11) 0.2032(2) 0.0325(8) Uani 1 1 d . . .
C25 C 0.5675(3) 0.58351(16) 0.1206(3) 0.0269(10) Uani 1 1 d . . .
C26 C 0.5194(3) 0.54488(17) 0.1092(4) 0.0318(11) Uani 1 1 d . . .
H26 H 0.4604 0.5471 0.1017 0.038 Uiso 1 1 calc R . .
C27 C 0.5574(4) 0.50318(17) 0.1088(4) 0.0366(12) Uani 1 1 d . . .
H27 H 0.5241 0.4775 0.1021 0.044 Uiso 1 1 calc R . .
C28 C 0.6452(4) 0.49967(18) 0.1185(4) 0.0390(12) Uani 1 1 d . . .
H28 H 0.6708 0.4715 0.1184 0.047 Uiso 1 1 calc R . .
C29 C 0.6946(3) 0.53742(17) 0.1282(4) 0.0338(11) Uani 1 1 d . . .
H29 H 0.7537 0.5349 0.1335 0.041 Uiso 1 1 calc R . .
C30 C 0.6564(3) 0.57952(16) 0.1302(3) 0.0276(10) Uani 1 1 d . . .
C31 C 0.7122(3) 0.62028(16) 0.1288(4) 0.0286(10) Uani 1 1 d . . .
O4 O 0.7011(2) 0.64904(12) 0.0657(3) 0.0348(8) Uani 1 1 d . . .
N2 N 0.7791(3) 0.62183(14) 0.1923(3) 0.0297(9) Uani 1 1 d . . .
P2 P 0.85423(8) 0.65811(4) 0.16363(9) 0.0302(3) Uani 1 1 d . . .
C32 C 0.9371(3) 0.64025(18) 0.2429(4) 0.0340(11) Uani 1 1 d . . .
C33 C 1.0221(4) 0.6558(2) 0.2339(4) 0.0406(13) Uani 1 1 d . . .
H33 H 1.0361 0.6764 0.1853 0.049 Uiso 1 1 calc R . .
C34 C 1.0831(4) 0.6407(2) 0.2966(5) 0.0483(15) Uani 1 1 d . . .
H34 H 1.1390 0.6512 0.2924 0.058 Uiso 1 1 calc R . .
C35 C 1.0609(4) 0.6090(2) 0.3673(5) 0.0479(15) Uani 1 1 d . . .
H35 H 1.1027 0.5982 0.4097 0.058 Uiso 1 1 calc R . .
C36 C 0.9784(4) 0.5935(2) 0.3758(4) 0.0403(13) Uani 1 1 d . . .
H36 H 0.9655 0.5726 0.4240 0.048 Uiso 1 1 calc R . .
C37 C 0.9143(3) 0.60860(18) 0.3140(4) 0.0345(11) Uani 1 1 d . . .
Pd2 Pd 0.79292(2) 0.591154(14) 0.32468(3) 0.03214(12) Uani 1 1 d . . .
O5 O 0.6634(2) 0.57771(13) 0.3362(3) 0.0381(8) Uani 1 1 d . . .
C38 C 0.5348(4) 0.5458(2) 0.3875(5) 0.0506(15) Uani 1 1 d . . .
H38A H 0.5058 0.5741 0.3833 0.076 Uiso 1 1 calc R . .
H38B H 0.5130 0.5291 0.4422 0.076 Uiso 1 1 calc R . .
H38C H 0.5254 0.5291 0.3282 0.076 Uiso 1 1 calc R . .
C39 C 0.6290(4) 0.55363(19) 0.4013(4) 0.0412(13) Uani 1 1 d . . .
C40 C 0.6717(4) 0.5352(2) 0.4817(4) 0.0465(14) Uani 1 1 d . . .
H40 H 0.6388 0.5181 0.5244 0.056 Uiso 1 1 calc R . .
C41 C 0.7563(4) 0.5393(2) 0.5047(4) 0.0471(14) Uani 1 1 d . . .
O6 O 0.8143(3) 0.55954(14) 0.4539(3) 0.0464(10) Uani 1 1 d . . .
C42 C 0.7913(5) 0.5188(3) 0.5961(5) 0.0624(19) Uani 1 1 d . . .
H42A H 0.7458 0.5050 0.6322 0.094 Uiso 1 1 calc R . .
H42B H 0.8176 0.5416 0.6356 0.094 Uiso 1 1 calc R . .
H42C H 0.8332 0.4965 0.5794 0.094 Uiso 1 1 calc R . .
C43 C 0.8309(3) 0.71618(18) 0.1837(4) 0.0346(11) Uani 1 1 d . . .
C44 C 0.7690(4) 0.73787(19) 0.1279(4) 0.0395(12) Uani 1 1 d . . .
H44 H 0.7385 0.7221 0.0805 0.047 Uiso 1 1 calc R . .
C45 C 0.7524(4) 0.78359(19) 0.1431(4) 0.0435(13) Uani 1 1 d . . .
H45 H 0.7107 0.7982 0.1064 0.052 Uiso 1 1 calc R . .
C46 C 0.7982(5) 0.8064(2) 0.2125(4) 0.0518(16) Uani 1 1 d . . .
H46 H 0.7882 0.8369 0.2214 0.062 Uiso 1 1 calc R . .
C47 C 0.8573(5) 0.7858(2) 0.2682(5) 0.0545(16) Uani 1 1 d . . .
H47 H 0.8872 0.8020 0.3153 0.065 Uiso 1 1 calc R . .
C48 C 0.8741(4) 0.7396(2) 0.2553(4) 0.0472(14) Uani 1 1 d . . .
H48 H 0.9140 0.7252 0.2949 0.057 Uiso 1 1 calc R . .
C49 C 0.8881(3) 0.65178(19) 0.0382(4) 0.0353(12) Uani 1 1 d . . .
C50 C 0.9122(4) 0.6879(2) -0.0187(4) 0.0428(13) Uani 1 1 d . . .
H50 H 0.9105 0.7168 0.0070 0.051 Uiso 1 1 calc R . .
C51 C 0.9390(4) 0.6810(2) -0.1143(4) 0.0506(15) Uani 1 1 d . . .
H51 H 0.9560 0.7053 -0.1524 0.061 Uiso 1 1 calc R . .
C52 C 0.9404(4) 0.6389(3) -0.1526(4) 0.0529(17) Uani 1 1 d . . .
H52 H 0.9565 0.6348 -0.2175 0.063 Uiso 1 1 calc R . .
C53 C 0.9186(4) 0.6029(3) -0.0972(5) 0.0591(18) Uani 1 1 d . . .
H53 H 0.9209 0.5742 -0.1238 0.071 Uiso 1 1 calc R . .
C54 C 0.8927(4) 0.6088(2) -0.0004(5) 0.0534(17) Uani 1 1 d . . .
H54 H 0.8786 0.5842 0.0380 0.064 Uiso 1 1 calc R . .
C55 C 0.6175(4) 0.6794(2) 0.4068(5) 0.0468(14) Uani 1 1 d . . .
H55 H 0.6193 0.6567 0.3549 0.056 Uiso 1 1 calc R . .
Cl1 Cl 0.65764(13) 0.73046(7) 0.36020(15) 0.0706(5) Uani 1 1 d . . .
Cl2 Cl 0.68183(14) 0.66185(7) 0.50373(15) 0.0751(6) Uani 1 1 d . . .
Cl3 Cl 0.51185(11) 0.68668(8) 0.44389(14) 0.0720(5) Uani 1 1 d . . .
C56 C 0.8817(6) 0.4715(3) 0.3318(6) 0.080(2) Uani 1 1 d . . .
H56 H 0.8643 0.5018 0.3513 0.096 Uiso 1 1 calc R . .
Cl4 Cl 0.98031(17) 0.45907(9) 0.38430(19) 0.0967(8) Uani 1 1 d . . .
Cl5 Cl 0.8867(2) 0.46865(10) 0.2069(2) 0.1108(10) Uani 1 1 d . . .
Cl6 Cl 0.8061(2) 0.43273(15) 0.3741(3) 0.1647(17) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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
C6 Pd1 O2 90.91(18) . . ?
C6 Pd1 N1 84.83(18) . . ?
O2 Pd1 N1 175.02(15) . . ?
C6 Pd1 O1 177.95(18) . . ?
O2 Pd1 O1 90.80(15) . . ?
N1 Pd1 O1 93.41(15) . . ?
C2 O1 Pd1 124.7(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 126.1(6) . . ?
O1 C2 C1 114.9(6) . . ?
C3 C2 C1 119.0(5) . . ?
C2 C3 C4 125.4(5) . . ?
C2 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
O2 C4 C3 128.3(5) . . ?
O2 C4 C5 113.3(6) . . ?
C3 C4 C5 118.4(6) . . ?
C4 O2 Pd1 124.5(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 116.2(5) . . ?
C7 C6 Pd1 124.9(4) . . ?
C11 C6 Pd1 118.9(4) . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 121.7(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 119.0(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C6 123.0(5) . . ?
C10 C11 P1 123.0(4) . . ?
C6 C11 P1 114.0(4) . . ?
N1 P1 C11 100.7(2) . . ?
N1 P1 C18 117.0(2) . . ?
C11 P1 C18 110.1(2) . . ?
N1 P1 C12 112.0(2) . . ?
C11 P1 C12 108.1(2) . . ?
C18 P1 C12 108.5(2) . . ?
N1 P1 O3 53.75(16) . . ?
C11 P1 O3 152.91(18) . . ?
C18 P1 O3 91.82(19) . . ?
C12 P1 O3 78.23(18) . . ?
C17 C12 C13 118.7(5) . . ?
C17 C12 P1 121.7(4) . . ?
C13 C12 P1 119.3(4) . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.3(5) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C23 C18 C19 119.0(5) . . ?
C23 C18 P1 120.8(4) . . ?
C19 C18 P1 120.1(4) . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.0(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 120.4(6) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 N1 P1 116.8(3) . . ?
C24 N1 Pd1 128.6(3) . . ?
P1 N1 Pd1 113.3(2) . . ?
O3 C24 N1 122.2(4) . . ?
O3 C24 C25 121.4(4) . . ?
N1 C24 C25 116.0(4) . . ?
C24 O3 P1 66.2(3) . . ?
C26 C25 C30 118.6(4) . . ?
C26 C25 C24 120.5(4) . . ?
C30 C25 C24 120.4(4) . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.1(5) . . ?
C29 C30 C31 118.8(4) . . ?
C25 C30 C31 120.6(4) . . ?
O4 C31 N2 122.1(4) . . ?
O4 C31 C30 119.7(4) . . ?
N2 C31 C30 117.9(4) . . ?
C31 O4 P2 66.9(3) . . ?
C31 N2 P2 114.9(3) . . ?
C31 N2 Pd2 129.1(3) . . ?
P2 N2 Pd2 115.6(2) . . ?
N2 P2 C32 100.4(2) . . ?
N2 P2 C43 117.0(2) . . ?
C32 P2 C43 110.3(2) . . ?
N2 P2 C49 111.7(2) . . ?
C32 P2 C49 109.4(2) . . ?
C43 P2 C49 107.9(3) . . ?
N2 P2 O4 55.19(17) . . ?
C32 P2 O4 154.5(2) . . ?
C43 P2 O4 89.52(19) . . ?
C49 P2 O4 77.72(18) . . ?
C37 C32 C33 121.6(5) . . ?
C37 C32 P2 116.0(4) . . ?
C33 C32 P2 122.5(4) . . ?
C34 C33 C32 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.0(6) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 121.5(6) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 121.2(6) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C32 117.1(5) . . ?
C36 C37 Pd2 124.4(4) . . ?
C32 C37 Pd2 118.5(4) . . ?
C37 Pd2 O6 91.8(2) . . ?
C37 Pd2 N2 85.15(19) . . ?
O6 Pd2 N2 176.36(17) . . ?
C37 Pd2 O5 175.88(19) . . ?
O6 Pd2 O5 90.17(15) . . ?
N2 Pd2 O5 93.03(15) . . ?
C39 O5 Pd2 125.6(4) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 C40 124.9(6) . . ?
O5 C39 C38 114.9(5) . . ?
C40 C39 C38 120.2(5) . . ?
C41 C40 C39 127.4(6) . . ?
C41 C40 H40 116.3 . . ?
C39 C40 H40 116.3 . . ?
O6 C41 C40 126.8(6) . . ?
O6 C41 C42 112.6(6) . . ?
C40 C41 C42 120.6(6) . . ?
C41 O6 Pd2 124.7(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 119.5(5) . . ?
C48 C43 P2 120.0(4) . . ?
C44 C43 P2 120.6(4) . . ?
C43 C44 C45 120.0(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.3(6) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 C45 121.4(6) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 120.3(6) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 119.4(6) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C50 C49 C54 119.5(5) . . ?
C50 C49 P2 122.2(4) . . ?
C54 C49 P2 118.2(4) . . ?
C49 C50 C51 119.8(6) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 120.3(6) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C51 120.7(6) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.1(6) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 119.6(6) . . ?
C49 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
Cl2 C55 Cl3 111.3(4) . . ?
Cl2 C55 Cl1 109.1(3) . . ?
Cl3 C55 Cl1 109.6(3) . . ?
Cl2 C55 H55 108.9 . . ?
Cl3 C55 H55 108.9 . . ?
Cl1 C55 H55 108.9 . . ?
Cl5 C56 Cl4 110.9(5) . . ?
Cl5 C56 Cl6 109.2(5) . . ?
Cl4 C56 Cl6 108.8(5) . . ?
Cl5 C56 H56 109.3 . . ?
Cl4 C56 H56 109.3 . . ?
Cl6 C56 H56 109.3 . . ?
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 C6 1.970(5) . ?
Pd1 O2 2.005(4) . ?
Pd1 N1 2.033(4) . ?
Pd1 O1 2.074(4) . ?
O1 C2 1.273(6) . ?
C1 C2 1.503(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.381(9) . ?
C3 C4 1.393(9) . ?
C3 H3 0.9300 . ?
C4 O2 1.274(7) . ?
C4 C5 1.518(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.385(7) . ?
C6 C11 1.403(7) . ?
C7 C8 1.368(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(7) . ?
C10 H10 0.9300 . ?
C11 P1 1.777(5) . ?
P1 N1 1.649(4) . ?
P1 C18 1.792(5) . ?
P1 C12 1.797(5) . ?
P1 O3 2.814(4) . ?
C12 C17 1.377(7) . ?
C12 C13 1.397(7) . ?
C13 C14 1.372(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.348(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.383(7) . ?
C18 C19 1.398(7) . ?
C19 C20 1.392(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.359(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
N1 C24 1.370(6) . ?
C24 O3 1.221(6) . ?
C24 C25 1.481(7) . ?
C25 C26 1.384(7) . ?
C25 C30 1.401(7) . ?
C26 C27 1.378(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.496(7) . ?
C31 O4 1.226(6) . ?
C31 N2 1.357(6) . ?
O4 P2 2.752(4) . ?
N2 P2 1.646(4) . ?
N2 Pd2 2.036(4) . ?
P2 C32 1.768(5) . ?
P2 C43 1.791(5) . ?
P2 C49 1.803(5) . ?
C32 C37 1.401(8) . ?
C32 C33 1.414(7) . ?
C33 C34 1.357(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(8) . ?
C36 H36 0.9300 . ?
C37 Pd2 1.974(5) . ?
Pd2 O6 2.026(4) . ?
Pd2 O5 2.071(4) . ?
O5 C39 1.264(6) . ?
C38 C39 1.503(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.396(9) . ?
C40 C41 1.365(9) . ?
C40 H40 0.9300 . ?
C41 O6 1.294(7) . ?
C41 C42 1.491(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C48 1.377(8) . ?
C43 C44 1.389(8) . ?
C44 C45 1.403(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.367(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.344(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.412(9) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.382(8) . ?
C49 C54 1.387(8) . ?
C50 C51 1.386(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.361(10) . ?
C51 H51 0.9300 . ?
C52 C53 1.359(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.393(9) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 Cl2 1.740(6) . ?
C55 Cl3 1.744(6) . ?
C55 Cl1 1.766(7) . ?
C55 H55 0.9800 . ?
C56 Cl5 1.709(9) . ?
C56 Cl4 1.739(9) . ?
C56 Cl6 1.752(10) . ?
C56 H56 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N1 C24 O3 -13.5(6) . . . . ?
P2 N2 C31 O4 -12.7(6) . . . . ?
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
1 1.000 0.500 0.000 240.1 5.5
2 0.351 0.290 0.218 151.0 -0.6
3 0.149 0.790 0.282 151.0 -0.6
4 0.123 0.014 0.252 9.2 -0.5
5 0.503 0.000 0.502 238.2 5.9
6 0.388 0.512 0.255 8.3 -0.4
7 0.851 0.210 0.718 151.0 0.1
8 0.649 0.710 0.782 151.0 0.4
9 0.612 0.488 0.745 7.6 0.0
10 0.888 0.988 0.755 8.6 -0.3
