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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/88/4318841.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_4318841
loop_
_publ_author_name
'Daniel R. Evans'
'Mingsheng Huang'
'James C. Fettinger'
'Tracie L. Williams'
_publ_contact_author_email       de44@umail.umd.edu
_publ_contact_author_fax         +1-301-314-9121
_publ_contact_author_name        'Prof Daniel R. Evans'
_publ_contact_author_phone       +1-301-405-8436
_publ_section_title
;
 Synthesis and Characterization of Diametrically Substituted
 Tetra-O-n-butylcalix[4]arene Ligands and Their Chelated Complexes of
 Titanium, Molybdenum, and Palladium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5986
_journal_page_last               6000
_journal_paper_doi               10.1021/ic020446b
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C47.5 H43.5 Cl7 O4 P4 Pd2'
_chemical_formula_weight         1263.15
_chemical_name_common            '[mu-ClPd(PPh2OH)(PPh2O)]2, 13'
_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                 100.910(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1973(19)
_cell_length_b                   15.4120(17)
_cell_length_c                   20.417(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5313.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60728
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.190
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2526
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.629
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0632P)²+8.8917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                8345
_reflns_number_total             12158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020446b_06.cif
_cod_data_source_block           13
_cod_original_cell_volume        5313.7(10)
_cod_original_formula_sum        'C47.50 H43.50 Cl7 O4 P4 Pd2'
_cod_database_code               4318841
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 0.724068(19) 0.08124(2) 0.045036(16) 0.02367(10) Uani 1 1 d . . .
Pd2 Pd 0.788778(18) -0.09450(2) -0.046561(16) 0.02225(10) Uani 1 1 d . . .
Cl1 Cl 0.81368(7) -0.04175(8) 0.06703(5) 0.0336(3) Uani 1 1 d . . .
Cl2 Cl 0.71144(7) 0.03719(7) -0.07002(5) 0.0326(3) Uani 1 1 d . . .
P1 P 0.75001(7) 0.11848(7) 0.15366(5) 0.0240(2) Uani 1 1 d . . .
P2 P 0.64171(7) 0.19509(7) 0.01933(6) 0.0245(2) Uani 1 1 d . . .
P3 P 0.76041(7) -0.13039(7) -0.15499(5) 0.0227(2) Uani 1 1 d . . .
P4 P 0.85832(6) -0.21742(7) -0.02070(5) 0.0230(2) Uani 1 1 d . . .
O1 O 0.69199(18) 0.1815(2) 0.17798(15) 0.0289(7) Uani 1 1 d . . .
O2 O 0.62788(19) 0.2538(2) 0.07777(16) 0.0314(7) Uani 1 1 d . . .
O3 O 0.80473(18) -0.2080(2) -0.17885(15) 0.0269(7) Uani 1 1 d . . .
O4 O 0.86641(18) -0.28007(19) -0.07855(15) 0.0274(7) Uani 1 1 d . . .
HB1 H 0.661(3) 0.225(3) 0.134(2) 0.029(13) Uiso 1 1 d . . .
HB2 H 0.835(3) -0.256(3) -0.133(3) 0.038(14) Uiso 1 1 d . . .
C1 C 0.7532(3) 0.0253(3) 0.2071(2) 0.0338(11) Uani 1 1 d . . .
C2 C 0.6847(3) 0.0015(3) 0.2297(3) 0.0438(13) Uani 1 1 d . . .
H2 H 0.6383 0.0334 0.2173 0.053 Uiso 1 1 calc R . .
C3 C 0.6864(5) -0.0716(4) 0.2717(4) 0.0640(19) Uani 1 1 d . . .
H3 H 0.6408 -0.0886 0.2865 0.077 Uiso 1 1 calc R . .
C4 C 0.7544(5) -0.1169(4) 0.2906(4) 0.067(2) Uani 1 1 d . . .
H4 H 0.7547 -0.1651 0.3180 0.081 Uiso 1 1 calc R . .
C5 C 0.8235(5) -0.0931(4) 0.2698(3) 0.0635(18) Uani 1 1 d . . .
H5 H 0.8700 -0.1242 0.2841 0.076 Uiso 1 1 calc R . .
C6 C 0.8229(4) -0.0226(4) 0.2278(3) 0.0451(13) Uani 1 1 d . . .
H6 H 0.8690 -0.0068 0.2132 0.054 Uiso 1 1 calc R . .
C7 C 0.8491(3) 0.1638(3) 0.1733(2) 0.0298(10) Uani 1 1 d . . .
C8 C 0.8760(3) 0.1958(4) 0.2376(3) 0.0425(13) Uani 1 1 d . . .
H8 H 0.8428 0.1946 0.2687 0.051 Uiso 1 1 calc R . .
C9 C 0.9519(3) 0.2295(4) 0.2553(3) 0.0498(15) Uani 1 1 d . . .
H9 H 0.9695 0.2509 0.2982 0.060 Uiso 1 1 calc R . .
C10 C 1.0005(3) 0.2312(4) 0.2099(3) 0.0483(14) Uani 1 1 d . . .
H10 H 1.0517 0.2528 0.2220 0.058 Uiso 1 1 calc R . .
C11 C 0.9742(3) 0.2011(4) 0.1463(3) 0.0534(16) Uani 1 1 d . . .
H11 H 1.0077 0.2023 0.1155 0.064 Uiso 1 1 calc R . .
C12 C 0.8981(3) 0.1689(4) 0.1277(3) 0.0422(13) Uani 1 1 d . . .
H12 H 0.8802 0.1506 0.0840 0.051 Uiso 1 1 calc R . .
C13 C 0.5435(3) 0.1641(3) -0.0238(2) 0.0297(10) Uani 1 1 d . . .
C14 C 0.4848(3) 0.2263(4) -0.0292(3) 0.0503(15) Uani 1 1 d . . .
H14 H 0.4968 0.2813 -0.0114 0.060 Uiso 1 1 calc R . .
C15 C 0.4082(3) 0.2074(4) -0.0610(3) 0.0553(16) Uani 1 1 d . . .
H15 H 0.3695 0.2501 -0.0642 0.066 Uiso 1 1 calc R . .
C16 C 0.3885(3) 0.1286(4) -0.0876(3) 0.0504(15) Uani 1 1 d . . .
H16 H 0.3369 0.1166 -0.1090 0.060 Uiso 1 1 calc R . .
C17 C 0.4462(4) 0.0668(5) -0.0821(5) 0.082(3) Uani 1 1 d . . .
H17 H 0.4335 0.0121 -0.1001 0.098 Uiso 1 1 calc R . .
C18 C 0.5227(3) 0.0836(4) -0.0506(4) 0.070(2) Uani 1 1 d . . .
H18 H 0.5607 0.0401 -0.0473 0.084 Uiso 1 1 calc R . .
C19 C 0.6783(2) 0.2678(3) -0.0378(2) 0.0260(9) Uani 1 1 d . . .
C20 C 0.6647(3) 0.2531(3) -0.1061(2) 0.0331(10) Uani 1 1 d . . .
H20 H 0.6376 0.2036 -0.1236 0.040 Uiso 1 1 calc R . .
C21 C 0.6915(3) 0.3120(3) -0.1485(2) 0.0379(12) Uani 1 1 d . . .
H21 H 0.6840 0.3007 -0.1940 0.045 Uiso 1 1 calc R . .
C22 C 0.7293(3) 0.3874(3) -0.1228(3) 0.0392(12) Uani 1 1 d . . .
H22 H 0.7453 0.4279 -0.1513 0.047 Uiso 1 1 calc R . .
C23 C 0.7433(3) 0.4025(3) -0.0547(3) 0.0390(12) Uani 1 1 d . . .
H23 H 0.7697 0.4526 -0.0375 0.047 Uiso 1 1 calc R . .
C24 C 0.7179(3) 0.3430(3) -0.0117(2) 0.0337(10) Uani 1 1 d . . .
H24 H 0.7272 0.3532 0.0340 0.040 Uiso 1 1 calc R . .
C25 C 0.6555(3) -0.1505(3) -0.1795(2) 0.0288(10) Uani 1 1 d . . .
C26 C 0.6240(3) -0.1694(4) -0.2454(3) 0.0426(13) Uani 1 1 d . . .
H26 H 0.6563 -0.1687 -0.2771 0.051 Uiso 1 1 calc R . .
C27 C 0.5448(3) -0.1894(4) -0.2642(3) 0.0524(15) Uani 1 1 d . . .
H27 H 0.5241 -0.2018 -0.3086 0.063 Uiso 1 1 calc R . .
C28 C 0.4961(3) -0.1910(4) -0.2179(3) 0.0541(16) Uani 1 1 d . . .
H28 H 0.4428 -0.2047 -0.2311 0.065 Uiso 1 1 calc R . .
C29 C 0.5262(3) -0.1727(5) -0.1532(3) 0.0609(18) Uani 1 1 d . . .
H29 H 0.4929 -0.1730 -0.1222 0.073 Uiso 1 1 calc R . .
C30 C 0.6061(3) -0.1534(4) -0.1325(3) 0.0474(14) Uani 1 1 d . . .
H30 H 0.6264 -0.1426 -0.0878 0.057 Uiso 1 1 calc R . .
C31 C 0.7841(3) -0.0382(3) -0.2025(2) 0.0334(11) Uani 1 1 d . . .
C32 C 0.8608(4) -0.0292(4) -0.2120(3) 0.0486(14) Uani 1 1 d . . .
H32 H 0.8988 -0.0704 -0.1951 0.058 Uiso 1 1 calc R . .
C33 C 0.8810(5) 0.0425(5) -0.2475(4) 0.079(2) Uani 1 1 d . . .
H33 H 0.9326 0.0486 -0.2547 0.094 Uiso 1 1 calc R . .
C34 C 0.8256(7) 0.1028(5) -0.2715(4) 0.085(3) Uani 1 1 d . . .
H34 H 0.8396 0.1506 -0.2945 0.102 Uiso 1 1 calc R . .
C35 C 0.7505(6) 0.0941(4) -0.2622(3) 0.070(2) Uani 1 1 d . . .
H35 H 0.7129 0.1357 -0.2793 0.084 Uiso 1 1 calc R . .
C36 C 0.7287(4) 0.0243(3) -0.2277(3) 0.0475(14) Uani 1 1 d . . .
H36 H 0.6768 0.0192 -0.2213 0.057 Uiso 1 1 calc R . .
C37 C 0.8136(3) -0.2820(3) 0.0365(2) 0.0266(9) Uani 1 1 d . . .
C38 C 0.7663(3) -0.3519(3) 0.0111(3) 0.0378(11) Uani 1 1 d . . .
H38 H 0.7588 -0.3650 -0.0341 0.045 Uiso 1 1 calc R . .
C39 C 0.7302(3) -0.4025(3) 0.0536(3) 0.0438(13) Uani 1 1 d . . .
H39 H 0.6974 -0.4485 0.0366 0.053 Uiso 1 1 calc R . .
C40 C 0.7434(3) -0.3839(3) 0.1207(3) 0.0407(12) Uani 1 1 d . . .
H40 H 0.7203 -0.4185 0.1491 0.049 Uiso 1 1 calc R . .
C41 C 0.7900(3) -0.3152(4) 0.1466(3) 0.0402(12) Uani 1 1 d . . .
H41 H 0.7980 -0.3032 0.1920 0.048 Uiso 1 1 calc R . .
C42 C 0.8251(3) -0.2639(3) 0.1046(2) 0.0332(11) Uani 1 1 d . . .
H42 H 0.8565 -0.2171 0.1219 0.040 Uiso 1 1 calc R . .
C43 C 0.9582(3) -0.1966(3) 0.0226(2) 0.0286(10) Uani 1 1 d . . .
C44 C 1.0062(3) -0.2677(4) 0.0413(3) 0.0412(12) Uani 1 1 d . . .
H44 H 0.9850 -0.3232 0.0346 0.049 Uiso 1 1 calc R . .
C45 C 1.0851(3) -0.2575(4) 0.0699(3) 0.0490(14) Uani 1 1 d . . .
H45 H 1.1167 -0.3060 0.0819 0.059 Uiso 1 1 calc R . .
C46 C 1.1169(3) -0.1757(4) 0.0806(3) 0.0477(14) Uani 1 1 d . . .
H46 H 1.1699 -0.1687 0.1005 0.057 Uiso 1 1 calc R . .
C47 C 1.0700(3) -0.1043(4) 0.0618(3) 0.0509(15) Uani 1 1 d . . .
H47 H 1.0914 -0.0489 0.0689 0.061 Uiso 1 1 calc R . .
C48 C 0.9910(3) -0.1142(4) 0.0321(3) 0.0418(12) Uani 1 1 d . . .
H48 H 0.9600 -0.0657 0.0186 0.050 Uiso 1 1 calc R . .
C50 C 0.010(3) 0.435(3) 0.1028(18) 0.075(12) Uiso 0.29 1 d P A 1
H50 H 0.0106 0.3764 0.0839 0.090 Uiso 0.29 1 calc PR A 1
Cl51 Cl -0.0804(5) 0.4912(8) 0.0929(7) 0.130(5) Uani 0.29 1 d P A 1
Cl52 Cl 0.0220(5) 0.4510(4) 0.2135(5) 0.0472(16) Uani 0.29 1 d P A 1
Cl53 Cl 0.0847(14) 0.5021(13) 0.1013(10) 0.091(5) Uani 0.29 1 d P A 1
C50B C 0.0169(9) 0.4314(11) 0.1267(8) 0.068(4) Uani 0.71 1 d P B 2
H50B H 0.0391 0.3728 0.1278 0.081 Uiso 0.71 1 calc PR B 2
Cl1B Cl -0.0840(2) 0.4256(4) 0.0787(2) 0.1025(12) Uani 0.71 1 d P B 2
Cl2B Cl 0.0190(5) 0.4603(6) 0.2041(5) 0.203(4) Uani 0.71 1 d P B 2
Cl3B Cl 0.0730(6) 0.4976(5) 0.0818(6) 0.158(4) Uani 0.71 1 d P B 2
C61 C 0.4801(17) 0.464(3) 0.0898(15) 0.25(3) Uani 0.50 1 d P . .
H61 H 0.4494 0.4903 0.0492 0.295 Uiso 0.50 1 calc PR C 1
Cl61 Cl 0.4371(4) 0.3980(3) 0.0946(3) 0.1054(18) Uani 0.50 1 d P D .
Cl62 Cl 0.5118(4) 0.5622(3) 0.1365(3) 0.136(2) Uani 0.50 1 d P D .
Cl63 Cl 0.5667(4) 0.4504(6) 0.0652(5) 0.125(3) Uani 0.37 1 d P D 1
Cl64 Cl 0.5000 0.5000 0.0000 0.103(5) Uani 0.27 2 d SP . 2
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
P1 Pd1 P2 91.69(4) . . ?
P1 Pd1 Cl2 173.71(4) . . ?
P2 Pd1 Cl2 93.18(4) . . ?
P1 Pd1 Cl1 90.93(4) . . ?
P2 Pd1 Cl1 177.16(4) . . ?
Cl2 Pd1 Cl1 84.12(4) . . ?
P3 Pd2 P4 91.76(4) . . ?
P3 Pd2 Cl1 174.26(4) . . ?
P4 Pd2 Cl1 93.91(4) . . ?
P3 Pd2 Cl2 90.15(4) . . ?
P4 Pd2 Cl2 177.48(4) . . ?
Cl1 Pd2 Cl2 84.20(4) . . ?
Pd2 Cl1 Pd1 95.39(4) . . ?
Pd1 Cl2 Pd2 95.63(4) . . ?
O1 P1 C1 104.8(2) . . ?
O1 P1 C7 108.9(2) . . ?
C1 P1 C7 104.7(2) . . ?
O1 P1 Pd1 117.28(13) . . ?
C1 P1 Pd1 111.79(16) . . ?
C7 P1 Pd1 108.58(16) . . ?
O2 P2 C13 105.2(2) . . ?
O2 P2 C19 104.9(2) . . ?
C13 P2 C19 104.7(2) . . ?
O2 P2 Pd1 117.13(13) . . ?
C13 P2 Pd1 113.24(16) . . ?
C19 P2 Pd1 110.56(14) . . ?
O3 P3 C25 107.87(19) . . ?
O3 P3 C31 105.3(2) . . ?
C25 P3 C31 107.5(2) . . ?
O3 P3 Pd2 118.26(13) . . ?
C25 P3 Pd2 109.54(15) . . ?
C31 P3 Pd2 107.81(16) . . ?
O4 P4 C43 105.59(19) . . ?
O4 P4 C37 104.97(19) . . ?
C43 P4 C37 105.2(2) . . ?
O4 P4 Pd2 117.75(13) . . ?
C43 P4 Pd2 112.32(16) . . ?
C37 P4 Pd2 110.03(14) . . ?
P1 O1 HB1 110(2) . . ?
P2 O2 HB1 113(2) . . ?
P3 O3 HB2 113(2) . . ?
P4 O4 HB2 115(2) . . ?
C2 C1 C6 119.4(5) . . ?
C2 C1 P1 118.7(4) . . ?
C6 C1 P1 121.9(4) . . ?
C1 C2 C3 119.3(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.4(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 120.3(6) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C7 C8 118.8(4) . . ?
C12 C7 P1 122.9(4) . . ?
C8 C7 P1 118.3(4) . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.3(5) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C18 C13 C14 117.5(5) . . ?
C18 C13 P2 125.3(4) . . ?
C14 C13 P2 117.1(4) . . ?
C13 C14 C15 120.5(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 118.1(5) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C16 C17 C18 121.6(6) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 120.6(6) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C24 119.8(4) . . ?
C20 C19 P2 122.1(3) . . ?
C24 C19 P2 118.0(3) . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C26 C25 C30 118.9(4) . . ?
C26 C25 P3 119.5(4) . . ?
C30 C25 P3 121.4(4) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.7(5) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 119.5(5) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
C32 C31 C36 119.2(5) . . ?
C32 C31 P3 118.3(4) . . ?
C36 C31 P3 122.4(4) . . ?
C31 C32 C33 119.4(7) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.6(6) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 120.7(7) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 120.0(7) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C38 C37 C42 119.3(4) . . ?
C38 C37 P4 118.4(4) . . ?
C42 C37 P4 122.3(4) . . ?
C37 C38 C39 119.9(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 121.3(5) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 119.5(5) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 120.4(5) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C44 C43 C48 118.8(4) . . ?
C44 C43 P4 117.2(4) . . ?
C48 C43 P4 123.7(4) . . ?
C45 C44 C43 120.9(5) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C44 120.1(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.6(5) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 120.5(6) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.1(5) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
Cl53 C50 Cl51 111(3) . . ?
Cl53 C50 Cl52 91.3(19) . . ?
Cl51 C50 Cl52 88.6(19) . . ?
Cl53 C50 H50 119.5 . . ?
Cl51 C50 H50 119.6 . . ?
Cl52 C50 H50 119.4 . . ?
Cl2B C50B Cl3B 115.4(10) . . ?
Cl2B C50B Cl1B 112.2(10) . . ?
Cl3B C50B Cl1B 107.7(9) . . ?
Cl2B C50B H50B 107.0 . . ?
Cl3B C50B H50B 107.1 . . ?
Cl1B C50B H50B 107.1 . . ?
Cl61 C61 Cl63 119(3) . . ?
Cl61 C61 Cl62 138.3(19) . . ?
Cl63 C61 Cl62 93.9(16) . . ?
Cl61 C61 Cl64 119.5(14) . . ?
Cl63 C61 Cl64 56.3(10) . . ?
Cl62 C61 Cl64 100(2) . . ?
Cl61 C61 H61 99.6 . . ?
Cl63 C61 H61 99.5 . . ?
Cl62 C61 H61 99.5 . . ?
Cl64 C61 H61 43.3 . . ?
C61 Cl64 C61 180(3) 3_665 . ?
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 2.2523(12) . ?
Pd1 P2 2.2537(12) . ?
Pd1 Cl2 2.4153(12) . ?
Pd1 Cl1 2.4306(12) . ?
Pd2 P3 2.2442(11) . ?
Pd2 P4 2.2492(12) . ?
Pd2 Cl1 2.4181(11) . ?
Pd2 Cl2 2.4242(11) . ?
P1 O1 1.541(3) . ?
P1 C1 1.798(5) . ?
P1 C7 1.816(5) . ?
P2 O2 1.551(3) . ?
P2 C13 1.814(5) . ?
P2 C19 1.815(4) . ?
P3 O3 1.546(3) . ?
P3 C25 1.806(5) . ?
P3 C31 1.810(5) . ?
P4 O4 1.552(3) . ?
P4 C43 1.805(5) . ?
P4 C37 1.813(5) . ?
O1 HB1 1.16(5) . ?
O2 HB1 1.27(5) . ?
O3 HB2 1.23(5) . ?
O4 HB2 1.20(5) . ?
C1 C2 1.393(7) . ?
C1 C6 1.403(7) . ?
C2 C3 1.413(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.372(7) . ?
C7 C8 1.396(7) . ?
C8 C9 1.388(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.376(8) . ?
C13 C14 1.381(7) . ?
C14 C15 1.385(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.347(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.387(6) . ?
C19 C24 1.397(6) . ?
C20 C21 1.391(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.384(7) . ?
C25 C30 1.397(7) . ?
C26 C27 1.377(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.355(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.376(7) . ?
C31 C36 1.384(7) . ?
C32 C33 1.401(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.355(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.348(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.389(7) . ?
C37 C42 1.395(6) . ?
C38 C39 1.397(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.377(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.372(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.381(7) . ?
C43 C48 1.388(7) . ?
C44 C45 1.381(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.376(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.376(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.387(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C50 Cl53 1.66(5) . ?
C50 Cl51 1.75(5) . ?
C50 Cl52 2.24(4) . ?
C50 H50 0.9800 . ?
C50B Cl2B 1.636(18) . ?
C50B Cl3B 1.775(17) . ?
C50B Cl1B 1.826(16) . ?
C50B H50B 0.9800 . ?
C61 Cl61 1.28(4) . ?
C61 Cl63 1.67(3) . ?
C61 Cl62 1.81(3) . ?
C61 Cl64 2.00(4) . ?
C61 H61 0.9800 . ?
Cl64 C61 2.00(4) 3_665 ?
