#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/36/7013654.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_7013654
loop_
_publ_author_name
'van der Vlugt, Jarl Ivar'
'Sablong, Rafael'
'Mills, Allison M.'
'Kooijman, Huub'
'Spek, Anthony L.'
'Meetsma, Auke'
'Vogt, Dieter'
_publ_section_title
;
 Coordination chemistry and X-ray studies with novel sterically
 constrained diphosphonite ligands
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4690
_journal_paper_doi               10.1039/b311328k
_journal_year                    2003
_chemical_formula_moiety         'C55 H63 Cl O5 P2 Pd'
_chemical_formula_sum            'C55 H63 Cl O5 P2 Pd'
_chemical_formula_weight         1007.86
_chemical_name_systematic
;
4,5-bis{di(2-tert-butyl)-phosphonito)}-9,9-dimethylxanthene-chloropallad
ium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5200(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4543(1)
_cell_length_b                   26.6986(3)
_cell_length_c                   21.5052(2)
_cell_measurement_reflns_used    48439
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     5147.15(9)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'from coordinates of isostructural Pd analogue (s2700a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ + ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45983
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2104
_exptl_crystal_preparation
'recrystallized from dichloromethane/acetonitrile'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0262P)²+3.5153P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                7774
_reflns_number_total             10085
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b311328k.txt
_cod_data_source_block           3
_cod_original_cell_volume        5147.16(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7013654
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.225217(18) 0.229431(7) 0.427851(9) 0.01599(6) Uani 1 1 d . . .
Cl1 Cl 0.10478(7) 0.19912(3) 0.32204(3) 0.02435(15) Uani 1 1 d . . .
P1 P 0.32244(6) 0.14454(3) 0.45326(3) 0.01719(14) Uani 1 1 d . . .
P2 P 0.33657(6) 0.27207(3) 0.51846(3) 0.01675(14) Uani 1 1 d . . .
O1 O 0.26637(17) 0.10303(7) 0.39565(8) 0.0227(4) Uani 1 1 d . . .
O2 O 0.49898(16) 0.13880(7) 0.46562(8) 0.0208(4) Uani 1 1 d . . .
O3 O 0.29351(18) 0.33045(6) 0.50555(8) 0.0226(4) Uani 1 1 d . . .
O4 O 0.51574(16) 0.27454(6) 0.54805(8) 0.0192(4) Uani 1 1 d . . .
O5 O 0.40055(16) 0.18096(6) 0.58647(8) 0.0176(4) Uani 1 1 d . . .
C1 C 0.3113(2) 0.10858(10) 0.52378(12) 0.0192(6) Uani 1 1 d . . .
C2 C 0.3467(2) 0.13242(9) 0.58411(12) 0.0185(5) Uani 1 1 d . . .
C3 C 0.3275(3) 0.11167(10) 0.64042(13) 0.0229(6) Uani 1 1 d . . .
C4 C 0.2693(3) 0.06329(11) 0.63398(14) 0.0298(7) Uani 1 1 d . . .
H4 H 0.2511 0.0478 0.6705 0.036 Uiso 1 1 calc R . .
C5 C 0.2372(3) 0.03727(11) 0.57488(14) 0.0311(7) Uani 1 1 d . . .
H5 H 0.2003 0.0040 0.5720 0.037 Uiso 1 1 calc R . .
C6 C 0.2584(3) 0.05940(10) 0.52029(13) 0.0261(6) Uani 1 1 d . . .
H6 H 0.2371 0.0412 0.4804 0.031 Uiso 1 1 calc R . .
C7 C 0.2991(2) 0.25980(9) 0.59447(12) 0.0186(6) Uani 1 1 d . . .
C8 C 0.3388(2) 0.21312(9) 0.62199(12) 0.0169(5) Uani 1 1 d . . .
C9 C 0.3184(3) 0.19715(10) 0.67987(12) 0.0213(6) Uani 1 1 d . . .
C10 C 0.2541(3) 0.23146(11) 0.71140(12) 0.0256(6) Uani 1 1 d . . .
H10 H 0.2378 0.2223 0.7513 0.031 Uiso 1 1 calc R . .
C11 C 0.2131(3) 0.27904(11) 0.68543(13) 0.0289(7) Uani 1 1 d . . .
H11 H 0.1703 0.3020 0.7081 0.035 Uiso 1 1 calc R . .
C12 C 0.2338(3) 0.29356(11) 0.62687(13) 0.0257(6) Uani 1 1 d . . .
H12 H 0.2040 0.3259 0.6091 0.031 Uiso 1 1 calc R . .
C13 C 0.3694(3) 0.14389(11) 0.70243(13) 0.0268(6) Uani 1 1 d . . .
C14 C 0.3009(4) 0.12448(12) 0.75364(15) 0.0435(8) Uani 1 1 d . . .
H14A H 0.3311 0.1462 0.7923 0.065 Uiso 1 1 calc R . .
H14B H 0.3358 0.0903 0.7664 0.065 Uiso 1 1 calc R . .
H14C H 0.1919 0.1245 0.7349 0.065 Uiso 1 1 calc R . .
C15 C 0.5431(3) 0.14431(12) 0.73245(14) 0.0371(8) Uani 1 1 d . . .
H15A H 0.5724 0.1647 0.7724 0.056 Uiso 1 1 calc R . .
H15B H 0.5866 0.1585 0.7006 0.056 Uiso 1 1 calc R . .
H15C H 0.5793 0.1100 0.7431 0.056 Uiso 1 1 calc R . .
C16 C 0.1240(3) 0.08361(10) 0.36390(13) 0.0242(6) Uani 1 1 d . . .
C17 C 0.1134(3) 0.04692(10) 0.31604(13) 0.0292(7) Uani 1 1 d . . .
C18 C -0.0316(3) 0.02869(11) 0.28524(15) 0.0383(8) Uani 1 1 d . . .
H18 H -0.0455 0.0035 0.2526 0.046 Uiso 1 1 calc R . .
C19 C -0.1550(3) 0.04580(12) 0.30035(15) 0.0403(8) Uani 1 1 d . . .
H19 H -0.2510 0.0328 0.2775 0.048 Uiso 1 1 calc R . .
C20 C -0.1398(3) 0.08148(12) 0.34820(14) 0.0354(7) Uani 1 1 d . . .
H20 H -0.2243 0.0931 0.3589 0.043 Uiso 1 1 calc R . .
C21 C 0.0021(3) 0.10026(11) 0.38073(13) 0.0287(7) Uani 1 1 d . . .
H21 H 0.0153 0.1245 0.4145 0.034 Uiso 1 1 calc R . .
C22 C 0.2485(3) 0.02932(12) 0.29647(16) 0.0423(8) Uani 1 1 d . . .
C23 C 0.3670(4) 0.00607(15) 0.35663(19) 0.0715(13) Uani 1 1 d . . .
H23A H 0.3978 0.0309 0.3919 0.107 Uiso 1 1 calc R . .
H23B H 0.4538 -0.0044 0.3443 0.107 Uiso 1 1 calc R . .
H23C H 0.3244 -0.0231 0.3719 0.107 Uiso 1 1 calc R . .
C24 C 0.2040(4) -0.01094(15) 0.24281(19) 0.0678(12) Uani 1 1 d . . .
H24A H 0.2921 -0.0212 0.2313 0.102 Uiso 1 1 calc R . .
H24B H 0.1287 0.0027 0.2039 0.102 Uiso 1 1 calc R . .
H24C H 0.1629 -0.0400 0.2589 0.102 Uiso 1 1 calc R . .
C25 C 0.3135(4) 0.07320(14) 0.26798(18) 0.0565(10) Uani 1 1 d . . .
H25A H 0.3421 0.1002 0.3004 0.085 Uiso 1 1 calc R . .
H25B H 0.2382 0.0855 0.2282 0.085 Uiso 1 1 calc R . .
H25C H 0.4014 0.0618 0.2572 0.085 Uiso 1 1 calc R . .
C26 C 0.5809(3) 0.16566(10) 0.43204(13) 0.0214(6) Uani 1 1 d . . .
C27 C 0.7346(3) 0.17207(10) 0.46511(13) 0.0246(6) Uani 1 1 d . . .
C28 C 0.8115(3) 0.19838(11) 0.42961(15) 0.0336(7) Uani 1 1 d . . .
H28 H 0.9148 0.2048 0.4499 0.040 Uiso 1 1 calc R . .
C29 C 0.7441(3) 0.21551(12) 0.36625(16) 0.0399(8) Uani 1 1 d . . .
H29 H 0.8014 0.2329 0.3440 0.048 Uiso 1 1 calc R . .
C30 C 0.5947(3) 0.20736(11) 0.33551(15) 0.0337(7) Uani 1 1 d . . .
H30 H 0.5485 0.2186 0.2918 0.040 Uiso 1 1 calc R . .
C31 C 0.5119(3) 0.18257(10) 0.36905(13) 0.0253(6) Uani 1 1 d . . .
H31 H 0.4081 0.1773 0.3487 0.030 Uiso 1 1 calc R . .
C32 C 0.8145(3) 0.14917(11) 0.53285(14) 0.0287(7) Uani 1 1 d . . .
C33 C 0.8204(3) 0.09207(12) 0.52635(15) 0.0406(8) Uani 1 1 d . . .
H33A H 0.8699 0.0773 0.5695 0.061 Uiso 1 1 calc R . .
H33B H 0.8763 0.0835 0.4965 0.061 Uiso 1 1 calc R . .
H33C H 0.7187 0.0789 0.5089 0.061 Uiso 1 1 calc R . .
C34 C 0.9760(3) 0.16839(14) 0.56046(17) 0.0493(9) Uani 1 1 d . . .
H34A H 0.9754 0.2049 0.5648 0.074 Uiso 1 1 calc R . .
H34B H 1.0313 0.1591 0.5306 0.074 Uiso 1 1 calc R . .
H34C H 1.0241 0.1534 0.6036 0.074 Uiso 1 1 calc R . .
C35 C 0.7379(3) 0.16234(13) 0.58402(14) 0.0411(8) Uani 1 1 d . . .
H35A H 0.7361 0.1988 0.5889 0.062 Uiso 1 1 calc R . .
H35B H 0.7934 0.1472 0.6262 0.062 Uiso 1 1 calc R . .
H35C H 0.6356 0.1495 0.5695 0.062 Uiso 1 1 calc R . .
C36 C 0.1931(3) 0.34122(10) 0.44257(13) 0.0221(6) Uani 1 1 d . . .
C37 C 0.1560(3) 0.39155(10) 0.42763(14) 0.0279(6) Uani 1 1 d . . .
C38 C 0.0487(3) 0.39935(11) 0.36679(15) 0.0352(7) Uani 1 1 d . . .
H38 H 0.0175 0.4326 0.3537 0.042 Uiso 1 1 calc R . .
C39 C -0.0140(3) 0.36031(12) 0.32475(14) 0.0338(7) Uani 1 1 d . . .
H39 H -0.0902 0.3671 0.2846 0.041 Uiso 1 1 calc R . .
C40 C 0.0329(3) 0.31143(11) 0.34044(13) 0.0271(6) Uani 1 1 d . . .
H40 H -0.0079 0.2852 0.3103 0.033 Uiso 1 1 calc R . .
C41 C 0.1407(3) 0.30067(10) 0.40082(12) 0.0204(6) Uani 1 1 d . . .
C42 C 0.2314(3) 0.43512(11) 0.47324(16) 0.0359(7) Uani 1 1 d . . .
C43 C 0.1726(4) 0.48646(12) 0.44241(19) 0.0555(10) Uani 1 1 d . . .
H43A H 0.1890 0.4895 0.3998 0.083 Uiso 1 1 calc R . .
H43B H 0.2260 0.5133 0.4715 0.083 Uiso 1 1 calc R . .
H43C H 0.0657 0.4890 0.4364 0.083 Uiso 1 1 calc R . .
C44 C 0.4001(3) 0.43402(12) 0.48357(17) 0.0448(8) Uani 1 1 d . . .
H44A H 0.4416 0.4019 0.5032 0.067 Uiso 1 1 calc R . .
H44B H 0.4489 0.4614 0.5129 0.067 Uiso 1 1 calc R . .
H44C H 0.4172 0.4380 0.4412 0.067 Uiso 1 1 calc R . .
C45 C 0.2030(4) 0.43169(12) 0.53957(16) 0.0468(9) Uani 1 1 d . . .
H45A H 0.2412 0.3997 0.5606 0.070 Uiso 1 1 calc R . .
H45B H 0.0956 0.4338 0.5326 0.070 Uiso 1 1 calc R . .
H45C H 0.2540 0.4593 0.5678 0.070 Uiso 1 1 calc R . .
C46 C 0.6072(3) 0.30373(10) 0.52125(12) 0.0199(6) Uani 1 1 d . . .
C47 C 0.7190(3) 0.33315(10) 0.56498(13) 0.0237(6) Uani 1 1 d . . .
C48 C 0.8088(3) 0.35950(12) 0.53567(15) 0.0392(8) Uani 1 1 d . . .
H48 H 0.8868 0.3797 0.5627 0.047 Uiso 1 1 calc R . .
C49 C 0.7895(4) 0.35755(14) 0.46900(16) 0.0510(10) Uani 1 1 d . . .
H49 H 0.8535 0.3762 0.4513 0.061 Uiso 1 1 calc R . .
C50 C 0.6772(3) 0.32849(13) 0.42860(15) 0.0441(9) Uani 1 1 d . . .
H50 H 0.6626 0.3273 0.3828 0.053 Uiso 1 1 calc R . .
C51 C 0.5859(3) 0.30113(11) 0.45494(13) 0.0285(7) Uani 1 1 d . . .
H51 H 0.5089 0.2807 0.4275 0.034 Uiso 1 1 calc R . .
C52 C 0.7426(3) 0.33741(11) 0.63923(13) 0.0258(6) Uani 1 1 d . . .
C53 C 0.7689(3) 0.28584(11) 0.67259(14) 0.0347(7) Uani 1 1 d . . .
H53A H 0.6839 0.2639 0.6517 0.052 Uiso 1 1 calc R . .
H53B H 0.7795 0.2897 0.7192 0.052 Uiso 1 1 calc R . .
H53C H 0.8601 0.2710 0.6682 0.052 Uiso 1 1 calc R . .
C54 C 0.6063(3) 0.36246(12) 0.65068(14) 0.0362(7) Uani 1 1 d . . .
H54A H 0.5167 0.3426 0.6293 0.054 Uiso 1 1 calc R . .
H54B H 0.5939 0.3963 0.6321 0.054 Uiso 1 1 calc R . .
H54C H 0.6215 0.3644 0.6979 0.054 Uiso 1 1 calc R . .
C55 C 0.8789(3) 0.37015(11) 0.67332(14) 0.0347(7) Uani 1 1 d . . .
H55A H 0.9687 0.3548 0.6681 0.052 Uiso 1 1 calc R . .
H55B H 0.8901 0.3729 0.7201 0.052 Uiso 1 1 calc R . .
H55C H 0.8649 0.4036 0.6535 0.052 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'
Cl Cl 0.1484 0.1585 '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'
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
C41 Pd1 P2 78.94(7) . . ?
C41 Pd1 Cl1 91.12(7) . . ?
P2 Pd1 Cl1 169.07(3) . . ?
C41 Pd1 P1 176.82(7) . . ?
P2 Pd1 P1 103.91(2) . . ?
Cl1 Pd1 P1 85.93(2) . . ?
O2 P1 O1 97.54(9) . . ?
O2 P1 C1 98.23(10) . . ?
O1 P1 C1 100.62(11) . . ?
O2 P1 Pd1 114.94(7) . . ?
O1 P1 Pd1 117.07(7) . . ?
C1 P1 Pd1 123.85(8) . . ?
O4 P2 O3 101.82(9) . . ?
O4 P2 C7 97.68(10) . . ?
O3 P2 C7 102.67(11) . . ?
O4 P2 Pd1 121.03(7) . . ?
O3 P2 Pd1 108.79(7) . . ?
C7 P2 Pd1 121.83(8) . . ?
C16 O1 P1 131.00(16) . . ?
C26 O2 P1 125.11(15) . . ?
C36 O3 P2 114.66(16) . . ?
C46 O4 P2 124.30(15) . . ?
C2 O5 C8 112.49(18) . . ?
C2 C1 C6 117.2(2) . . ?
C2 C1 P1 118.35(19) . . ?
C6 C1 P1 124.3(2) . . ?
O5 C2 C1 116.1(2) . . ?
O5 C2 C3 119.1(2) . . ?
C1 C2 C3 124.8(2) . . ?
C4 C3 C2 116.0(2) . . ?
C4 C3 C13 126.3(2) . . ?
C2 C3 C13 117.7(2) . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 118.2(2) . . ?
C8 C7 P2 116.51(18) . . ?
C12 C7 P2 125.3(2) . . ?
C7 C8 C9 124.5(2) . . ?
C7 C8 O5 115.2(2) . . ?
C9 C8 O5 120.3(2) . . ?
C8 C9 C10 116.3(2) . . ?
C8 C9 C13 116.8(2) . . ?
C10 C9 C13 126.9(2) . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 118.9(3) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
C3 C13 C9 106.1(2) . . ?
C3 C13 C14 112.6(2) . . ?
C9 C13 C14 112.3(2) . . ?
C3 C13 C15 108.2(2) . . ?
C9 C13 C15 107.9(2) . . ?
C14 C13 C15 109.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 O1 120.2(2) . . ?
C21 C16 C17 123.0(2) . . ?
O1 C16 C17 116.8(2) . . ?
C16 C17 C18 114.8(3) . . ?
C16 C17 C22 122.8(2) . . ?
C18 C17 C22 122.3(3) . . ?
C19 C18 C17 122.9(3) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C16 C21 C20 120.1(3) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C24 C22 C25 106.4(3) . . ?
C24 C22 C17 111.5(3) . . ?
C25 C22 C17 110.3(3) . . ?
C24 C22 C23 107.5(3) . . ?
C25 C22 C23 111.4(3) . . ?
C17 C22 C23 109.7(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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 O2 120.3(2) . . ?
C31 C26 C27 123.0(2) . . ?
O2 C26 C27 116.7(2) . . ?
C28 C27 C26 114.6(2) . . ?
C28 C27 C32 122.2(2) . . ?
C26 C27 C32 123.1(2) . . ?
C29 C28 C27 123.1(2) . . ?
C29 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.3(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C26 C31 C30 119.8(2) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C35 109.4(3) . . ?
C33 C32 C27 109.3(2) . . ?
C35 C32 C27 112.7(2) . . ?
C33 C32 C34 107.8(2) . . ?
C35 C32 C34 106.4(2) . . ?
C27 C32 C34 111.2(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 125.9(2) . . ?
C41 C36 O3 116.9(2) . . ?
C37 C36 O3 117.2(2) . . ?
C38 C37 C36 114.4(3) . . ?
C38 C37 C42 122.4(3) . . ?
C36 C37 C42 123.1(2) . . ?
C39 C38 C37 122.3(3) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C41 120.1(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 116.3(2) . . ?
C36 C41 Pd1 120.39(18) . . ?
C40 C41 Pd1 123.3(2) . . ?
C45 C42 C44 110.1(3) . . ?
C45 C42 C37 111.3(2) . . ?
C44 C42 C37 109.0(2) . . ?
C45 C42 C43 107.8(3) . . ?
C44 C42 C43 107.0(2) . . ?
C37 C42 C43 111.4(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 123.5(2) . . ?
C51 C46 O4 119.1(2) . . ?
C47 C46 O4 117.4(2) . . ?
C48 C47 C46 114.4(2) . . ?
C48 C47 C52 121.4(2) . . ?
C46 C47 C52 124.2(2) . . ?
C49 C48 C47 123.3(3) . . ?
C49 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 119.7(3) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C46 C51 C50 119.5(3) . . ?
C46 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C53 C52 C55 107.5(2) . . ?
C53 C52 C54 109.5(2) . . ?
C55 C52 C54 107.1(2) . . ?
C53 C52 C47 111.5(2) . . ?
C55 C52 C47 111.0(2) . . ?
C54 C52 C47 110.1(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
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 C41 2.073(3) . ?
Pd1 P2 2.2131(7) . ?
Pd1 Cl1 2.3417(6) . ?
Pd1 P1 2.4417(7) . ?
P1 O2 1.6118(16) . ?
P1 O1 1.6207(18) . ?
P1 C1 1.826(3) . ?
P2 O4 1.6106(16) . ?
P2 O3 1.6126(18) . ?
P2 C7 1.809(2) . ?
O1 C16 1.401(3) . ?
O2 C26 1.411(3) . ?
O3 C36 1.415(3) . ?
O4 C46 1.416(3) . ?
O5 C2 1.387(3) . ?
O5 C8 1.394(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.398(4) . ?
C2 C3 1.395(3) . ?
C3 C4 1.394(4) . ?
C3 C13 1.530(4) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C7 C12 1.397(4) . ?
C8 C9 1.386(3) . ?
C9 C10 1.390(4) . ?
C9 C13 1.530(4) . ?
C10 C11 1.392(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.534(4) . ?
C13 C15 1.562(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.386(4) . ?
C16 C17 1.401(4) . ?
C17 C18 1.406(4) . ?
C17 C22 1.540(4) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C24 1.535(4) . ?
C22 C25 1.538(5) . ?
C22 C23 1.547(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.380(4) . ?
C26 C27 1.411(3) . ?
C27 C28 1.399(4) . ?
C27 C32 1.539(4) . ?
C28 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.533(4) . ?
C32 C35 1.538(4) . ?
C32 C34 1.540(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.393(4) . ?
C36 C37 1.400(4) . ?
C37 C38 1.393(4) . ?
C37 C42 1.542(4) . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.402(3) . ?
C40 H40 0.9500 . ?
C42 C45 1.536(4) . ?
C42 C44 1.540(4) . ?
C42 C43 1.547(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.377(4) . ?
C46 C47 1.410(3) . ?
C47 C48 1.397(4) . ?
C47 C52 1.545(4) . ?
C48 C49 1.388(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.536(4) . ?
C52 C55 1.537(4) . ?
C52 C54 1.540(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
P2 Pd1 P1 O2 -64.73(8) . . . . ?
Cl1 Pd1 P1 O2 110.43(7) . . . . ?
P2 Pd1 P1 O1 -178.31(7) . . . . ?
Cl1 Pd1 P1 O1 -3.15(7) . . . . ?
P2 Pd1 P1 C1 55.39(10) . . . . ?
Cl1 Pd1 P1 C1 -129.44(10) . . . . ?
C41 Pd1 P2 O4 -121.17(10) . . . . ?
Cl1 Pd1 P2 O4 -96.28(14) . . . . ?
P1 Pd1 P2 O4 57.39(8) . . . . ?
C41 Pd1 P2 O3 -3.97(9) . . . . ?
Cl1 Pd1 P2 O3 20.92(15) . . . . ?
P1 Pd1 P2 O3 174.59(7) . . . . ?
C41 Pd1 P2 C7 114.97(12) . . . . ?
Cl1 Pd1 P2 C7 139.87(14) . . . . ?
P1 Pd1 P2 C7 -66.47(10) . . . . ?
O2 P1 O1 C16 173.4(2) . . . . ?
C1 P1 O1 C16 73.5(2) . . . . ?
Pd1 P1 O1 C16 -63.6(2) . . . . ?
O1 P1 O2 C26 88.6(2) . . . . ?
C1 P1 O2 C26 -169.45(19) . . . . ?
Pd1 P1 O2 C26 -36.0(2) . . . . ?
O4 P2 O3 C36 131.22(15) . . . . ?
C7 P2 O3 C36 -128.00(16) . . . . ?
Pd1 P2 O3 C36 2.36(16) . . . . ?
O3 P2 O4 C46 -45.8(2) . . . . ?
C7 P2 O4 C46 -150.50(19) . . . . ?
Pd1 P2 O4 C46 74.89(19) . . . . ?
O2 P1 C1 C2 82.86(19) . . . . ?
O1 P1 C1 C2 -177.82(18) . . . . ?
Pd1 P1 C1 C2 -44.7(2) . . . . ?
O2 P1 C1 C6 -102.2(2) . . . . ?
O1 P1 C1 C6 -2.9(2) . . . . ?
Pd1 P1 C1 C6 130.23(19) . . . . ?
C8 O5 C2 C1 137.1(2) . . . . ?
C8 O5 C2 C3 -40.9(3) . . . . ?
C6 C1 C2 O5 179.3(2) . . . . ?
P1 C1 C2 O5 -5.4(3) . . . . ?
C6 C1 C2 C3 -2.8(4) . . . . ?
P1 C1 C2 C3 172.49(19) . . . . ?
O5 C2 C3 C4 178.3(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
O5 C2 C3 C13 -0.8(3) . . . . ?
C1 C2 C3 C13 -178.6(2) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C13 C3 C4 C5 -179.1(2) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C2 C1 C6 C5 2.8(3) . . . . ?
P1 C1 C6 C5 -172.20(19) . . . . ?
O4 P2 C7 C8 -70.14(19) . . . . ?
O3 P2 C7 C8 -174.15(17) . . . . ?
Pd1 P2 C7 C8 64.0(2) . . . . ?
O4 P2 C7 C12 109.9(2) . . . . ?
O3 P2 C7 C12 5.9(2) . . . . ?
Pd1 P2 C7 C12 -116.0(2) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
P2 C7 C8 C9 -179.92(19) . . . . ?
C12 C7 C8 O5 178.7(2) . . . . ?
P2 C7 C8 O5 -1.2(3) . . . . ?
C2 O5 C8 C7 -137.7(2) . . . . ?
C2 O5 C8 C9 41.0(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
O5 C8 C9 C10 -179.0(2) . . . . ?
C7 C8 C9 C13 179.8(2) . . . . ?
O5 C8 C9 C13 1.2(3) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C13 C9 C10 C11 179.8(2) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C7 -1.0(4) . . . . ?
C8 C7 C12 C11 0.7(4) . . . . ?
P2 C7 C12 C11 -179.37(19) . . . . ?
C4 C3 C13 C9 -139.8(3) . . . . ?
C2 C3 C13 C9 39.3(3) . . . . ?
C4 C3 C13 C14 -16.5(4) . . . . ?
C2 C3 C13 C14 162.5(2) . . . . ?
C4 C3 C13 C15 104.6(3) . . . . ?
C2 C3 C13 C15 -76.4(3) . . . . ?
C8 C9 C13 C3 -39.2(3) . . . . ?
C10 C9 C13 C3 141.0(3) . . . . ?
C8 C9 C13 C14 -162.7(2) . . . . ?
C10 C9 C13 C14 17.6(4) . . . . ?
C8 C9 C13 C15 76.5(3) . . . . ?
C10 C9 C13 C15 -103.3(3) . . . . ?
P1 O1 C16 C21 0.2(4) . . . . ?
P1 O1 C16 C17 -179.02(19) . . . . ?
C21 C16 C17 C18 1.1(4) . . . . ?
O1 C16 C17 C18 -179.7(2) . . . . ?
C21 C16 C17 C22 178.7(3) . . . . ?
O1 C16 C17 C22 -2.1(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C22 C17 C18 C19 -177.1(3) . . . . ?
C17 C18 C19 C20 -1.4(5) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
O1 C16 C21 C20 178.9(2) . . . . ?
C17 C16 C21 C20 -1.9(4) . . . . ?
C19 C20 C21 C16 1.1(4) . . . . ?
C16 C17 C22 C24 -179.8(3) . . . . ?
C18 C17 C22 C24 -2.4(4) . . . . ?
C16 C17 C22 C25 -61.8(4) . . . . ?
C18 C17 C22 C25 115.7(3) . . . . ?
C16 C17 C22 C23 61.3(4) . . . . ?
C18 C17 C22 C23 -121.3(3) . . . . ?
P1 O2 C26 C31 -27.9(3) . . . . ?
P1 O2 C26 C27 154.61(18) . . . . ?
C31 C26 C27 C28 1.8(4) . . . . ?
O2 C26 C27 C28 179.2(2) . . . . ?
C31 C26 C27 C32 -174.3(3) . . . . ?
O2 C26 C27 C32 3.1(4) . . . . ?
C26 C27 C28 C29 -2.0(4) . . . . ?
C32 C27 C28 C29 174.2(3) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C31 1.0(5) . . . . ?
O2 C26 C31 C30 -177.6(2) . . . . ?
C27 C26 C31 C30 -0.3(4) . . . . ?
C29 C30 C31 C26 -1.2(4) . . . . ?
C28 C27 C32 C33 -107.0(3) . . . . ?
C26 C27 C32 C33 68.8(3) . . . . ?
C28 C27 C32 C35 131.2(3) . . . . ?
C26 C27 C32 C35 -52.9(4) . . . . ?
C28 C27 C32 C34 11.9(4) . . . . ?
C26 C27 C32 C34 -172.3(3) . . . . ?
P2 O3 C36 C41 2.0(3) . . . . ?
P2 O3 C36 C37 -177.63(18) . . . . ?
C41 C36 C37 C38 4.8(4) . . . . ?
O3 C36 C37 C38 -175.6(2) . . . . ?
C41 C36 C37 C42 -173.0(2) . . . . ?
O3 C36 C37 C42 6.6(4) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C42 C37 C38 C39 177.1(3) . . . . ?
C37 C38 C39 C40 -2.9(4) . . . . ?
C38 C39 C40 C41 2.8(4) . . . . ?
C37 C36 C41 C40 -5.0(4) . . . . ?
O3 C36 C41 C40 175.4(2) . . . . ?
C37 C36 C41 Pd1 173.49(19) . . . . ?
O3 C36 C41 Pd1 -6.1(3) . . . . ?
C39 C40 C41 C36 1.0(4) . . . . ?
C39 C40 C41 Pd1 -177.47(19) . . . . ?
P2 Pd1 C41 C36 5.74(18) . . . . ?
Cl1 Pd1 C41 C36 -169.68(19) . . . . ?
P2 Pd1 C41 C40 -175.9(2) . . . . ?
Cl1 Pd1 C41 C40 8.7(2) . . . . ?
C38 C37 C42 C45 120.2(3) . . . . ?
C36 C37 C42 C45 -62.1(3) . . . . ?
C38 C37 C42 C44 -118.1(3) . . . . ?
C36 C37 C42 C44 59.5(3) . . . . ?
C38 C37 C42 C43 -0.2(4) . . . . ?
C36 C37 C42 C43 177.4(3) . . . . ?
P2 O4 C46 C51 -48.8(3) . . . . ?
P2 O4 C46 C47 132.8(2) . . . . ?
C51 C46 C47 C48 -0.6(4) . . . . ?
O4 C46 C47 C48 177.7(2) . . . . ?
C51 C46 C47 C52 178.7(2) . . . . ?
O4 C46 C47 C52 -3.1(4) . . . . ?
C46 C47 C48 C49 0.6(5) . . . . ?
C52 C47 C48 C49 -178.7(3) . . . . ?
C47 C48 C49 C50 0.0(6) . . . . ?
C48 C49 C50 C51 -0.7(6) . . . . ?
C47 C46 C51 C50 -0.1(4) . . . . ?
O4 C46 C51 C50 -178.3(3) . . . . ?
C49 C50 C51 C46 0.8(5) . . . . ?
C48 C47 C52 C53 -123.6(3) . . . . ?
C46 C47 C52 C53 57.1(3) . . . . ?
C48 C47 C52 C55 -3.9(4) . . . . ?
C46 C47 C52 C55 176.9(2) . . . . ?
C48 C47 C52 C54 114.6(3) . . . . ?
C46 C47 C52 C54 -64.6(3) . . . . ?
