#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/84/4068419.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_4068419
loop_
_publ_author_name
'Mizuta, Tsutomu'
'Miyaji, Chihiro'
'Katayama, Takafumi'
'Ushio, Jun-ichi'
'Kubo, Kazuyuki'
'Miyoshi, Katsuhiko'
_publ_section_title
;
 Bi- and Trinuclear Complexes of Group 4 Metal and Palladium Bridged by
 OPPh2Groups: Synthesis and High Catalytic Activities in Double
 Hydrophosphinylation of 1-Octyne
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              539
_journal_paper_doi               10.1021/om8008298
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C43.7 H45.1 Cl0.3 O2 P2 Pd Ti'
_chemical_formula_weight         829.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 102.708(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8889(12)
_cell_length_b                   10.1284(6)
_cell_length_c                   20.0295(12)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.3661
_cell_measurement_theta_min      2.2836
_cell_volume                     3936.0(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8987
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             1706
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00000(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          3.781
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0310P)²+18.1773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                5180
_reflns_number_total             8987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8008298_si_002.cif
_cod_data_source_block           mizuta-1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        'C43.70 H45.10 Cl0.30 O2 P2 Pd Ti'
_cod_database_code               4068419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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 0.26560(3) 0.50330(6) 0.29343(3) 0.03773(18) Uani 1 1 d . . .
Ti1 Ti 0.40710(7) 0.82814(14) 0.29593(8) 0.0428(4) Uani 1 1 d . A .
P1 P 0.36674(10) 0.5152(2) 0.25636(10) 0.0375(5) Uani 1 1 d . A .
P2 P 0.25060(10) 0.7244(2) 0.30492(10) 0.0347(5) Uani 1 1 d . A .
O1 O 0.4001(2) 0.6556(5) 0.2545(3) 0.0428(13) Uani 1 1 d . . .
O2 O 0.3132(2) 0.8202(5) 0.3063(2) 0.0401(12) Uani 1 1 d . . .
Cl1 Cl 0.2630(16) 0.267(3) 0.2936(17) 0.072(4) Uani 0.30 1 d P A 3
C1 C 0.270(3) 0.293(5) 0.293(3) 0.072(4) Uani 0.70 1 d P A .
H53 H 0.2557 0.2587 0.3317 0.107 Uiso 0.70 1 calc PR . .
H54 H 0.3168 0.2655 0.2939 0.107 Uiso 0.70 1 calc PR . .
H55 H 0.2405 0.2602 0.2515 0.107 Uiso 0.70 1 calc PR . .
C2 C 0.1690(3) 0.4757(7) 0.3249(4) 0.0357(17) Uani 1 1 d . A .
H4 H 0.1778 0.4382 0.3700 0.054 Uiso 1 1 calc R . .
H5 H 0.1399 0.4172 0.2934 0.054 Uiso 1 1 calc R . .
H6 H 0.1464 0.5594 0.3252 0.054 Uiso 1 1 calc R . .
C3 C 0.3608(4) 0.4542(9) 0.1695(4) 0.047(2) Uani 1 1 d . . .
C4 C 0.3275(6) 0.3385(12) 0.1471(5) 0.088(4) Uani 1 1 d . A .
H7 H 0.3084 0.2890 0.1774 0.105 Uiso 1 1 calc R . .
C5 C 0.3216(7) 0.2931(16) 0.0811(7) 0.123(6) Uani 1 1 d . . .
H8 H 0.2992 0.2137 0.0678 0.148 Uiso 1 1 calc R A .
C6 C 0.3479(7) 0.3626(18) 0.0363(6) 0.112(5) Uani 1 1 d . A .
H9 H 0.3414 0.3349 -0.0090 0.134 Uiso 1 1 calc R . .
C7 C 0.3839(9) 0.4736(17) 0.0574(7) 0.137(6) Uani 1 1 d . . .
H10 H 0.4044 0.5203 0.0271 0.164 Uiso 1 1 calc R A .
C8 C 0.3906(7) 0.5183(13) 0.1243(6) 0.110(5) Uani 1 1 d . A .
H11 H 0.4163 0.5941 0.1382 0.132 Uiso 1 1 calc R . .
C9 C 0.4380(4) 0.4168(7) 0.3051(4) 0.0395(18) Uani 1 1 d . . .
C10 C 0.4360(4) 0.3722(8) 0.3700(4) 0.052(2) Uani 1 1 d . A .
H12 H 0.3960 0.3835 0.3861 0.062 Uiso 1 1 calc R . .
C11 C 0.4923(5) 0.3113(9) 0.4111(5) 0.067(3) Uani 1 1 d . . .
H13 H 0.4904 0.2833 0.4549 0.081 Uiso 1 1 calc R A .
C12 C 0.5510(5) 0.2925(9) 0.3873(6) 0.074(3) Uani 1 1 d . A .
H14 H 0.5889 0.2511 0.4148 0.088 Uiso 1 1 calc R . .
C13 C 0.5541(5) 0.3342(9) 0.3232(6) 0.071(3) Uani 1 1 d . . .
H15 H 0.5936 0.3192 0.3066 0.086 Uiso 1 1 calc R A .
C14 C 0.4990(4) 0.3981(8) 0.2834(5) 0.056(2) Uani 1 1 d . A .
H16 H 0.5024 0.4298 0.2408 0.067 Uiso 1 1 calc R . .
C15 C 0.1834(4) 0.7978(9) 0.2393(4) 0.046(2) Uani 1 1 d . . .
C16 C 0.1778(4) 0.9351(9) 0.2299(4) 0.054(2) Uani 1 1 d . A .
H17 H 0.2064 0.9908 0.2605 0.065 Uiso 1 1 calc R . .
C17 C 0.1308(6) 0.9879(13) 0.1762(6) 0.083(3) Uani 1 1 d . . .
H18 H 0.1286 1.0789 0.1699 0.100 Uiso 1 1 calc R A .
C18 C 0.0866(6) 0.9068(16) 0.1316(6) 0.090(4) Uani 1 1 d . A .
H19 H 0.0537 0.9436 0.0962 0.108 Uiso 1 1 calc R . .
C19 C 0.0908(5) 0.7738(15) 0.1389(5) 0.085(4) Uani 1 1 d . . .
H20 H 0.0617 0.7197 0.1079 0.102 Uiso 1 1 calc R A .
C20 C 0.1387(4) 0.7181(10) 0.1929(4) 0.059(2) Uani 1 1 d . A .
H21 H 0.1408 0.6268 0.1981 0.071 Uiso 1 1 calc R . .
C21 C 0.2252(4) 0.7643(8) 0.3851(4) 0.0429(19) Uani 1 1 d . . .
C22 C 0.2533(4) 0.6908(9) 0.4424(4) 0.053(2) Uani 1 1 d . A .
H22 H 0.2816 0.6195 0.4383 0.064 Uiso 1 1 calc R . .
C23 C 0.2404(5) 0.7205(11) 0.5055(5) 0.071(3) Uani 1 1 d . . .
H23 H 0.2597 0.6695 0.5435 0.086 Uiso 1 1 calc R A .
C24 C 0.1988(5) 0.8255(11) 0.5119(5) 0.072(3) Uani 1 1 d . A .
H24 H 0.1921 0.8492 0.5548 0.086 Uiso 1 1 calc R . .
C25 C 0.1674(5) 0.8955(10) 0.4555(5) 0.063(3) Uani 1 1 d . . .
H25 H 0.1365 0.9624 0.4595 0.076 Uiso 1 1 calc R A .
C26 C 0.1812(4) 0.8671(8) 0.3924(4) 0.052(2) Uani 1 1 d . A .
H26 H 0.1609 0.9173 0.3544 0.062 Uiso 1 1 calc R . .
C27 C 0.3553(5) 1.0059(9) 0.2211(5) 0.065(3) Uani 1 1 d . . .
H27 H 0.3135 1.0434 0.2244 0.078 Uiso 1 1 calc R A .
C28 C 0.4194(5) 1.0461(9) 0.2583(5) 0.067(3) Uani 1 1 d . A .
H28 H 0.4280 1.1119 0.2914 0.081 Uiso 1 1 calc R . .
C29 C 0.4699(5) 0.9666(10) 0.2357(6) 0.076(3) Uani 1 1 d . . .
H29 H 0.5175 0.9726 0.2506 0.091 Uiso 1 1 calc R A .
C30 C 0.4338(5) 0.8785(10) 0.1869(5) 0.067(3) Uani 1 1 d . A .
H30 H 0.4534 0.8148 0.1637 0.080 Uiso 1 1 calc R . .
C31 C 0.3625(5) 0.9026(10) 0.1788(5) 0.060(3) Uani 1 1 d . A .
C32 C 0.3064(5) 0.8298(12) 0.1296(5) 0.090(4) Uani 1 1 d . . .
H31 H 0.2671 0.8865 0.1159 0.135 Uiso 1 1 calc R A .
H32 H 0.2934 0.7526 0.1516 0.135 Uiso 1 1 calc R . .
H33 H 0.3230 0.8040 0.0900 0.135 Uiso 1 1 calc R . .
C33 C 0.4850(5) 0.9316(10) 0.3901(5) 0.072(3) Uani 1 1 d . . .
H34 H 0.4983 1.0189 0.3868 0.086 Uiso 1 1 calc R A .
C34 C 0.5182(4) 0.8205(10) 0.3707(5) 0.073(3) Uani 1 1 d . A .
H35 H 0.5566 0.8210 0.3513 0.087 Uiso 1 1 calc R . .
C35 C 0.4832(5) 0.7085(9) 0.3861(5) 0.061(3) Uani 1 1 d . . .
H36 H 0.4948 0.6210 0.3801 0.073 Uiso 1 1 calc R A .
C36 C 0.4279(5) 0.7525(9) 0.4119(4) 0.058(2) Uani 1 1 d . A .
H37 H 0.3952 0.6986 0.4252 0.070 Uiso 1 1 calc R . .
C37 C 0.4288(5) 0.8892(11) 0.4149(5) 0.068(3) Uani 1 1 d . A .
C38 C 0.3811(6) 0.9783(11) 0.4424(5) 0.095(4) Uani 1 1 d . . .
H38 H 0.4056 1.0185 0.4841 0.142 Uiso 1 1 calc R A .
H39 H 0.3432 0.9276 0.4514 0.142 Uiso 1 1 calc R . .
H40 H 0.3639 1.0457 0.4094 0.142 Uiso 1 1 calc R . .
C39 C 0.089(2) 0.445(3) 0.0081(16) 0.190(16) Uani 0.40 1 d PG B 1
H41 H 0.0998 0.4832 -0.0305 0.228 Uiso 0.40 1 calc PR B 1
C40 C 0.021(2) 0.426(3) 0.0112(13) 0.156(10) Uani 0.40 1 d PG . 1
C41 C 0.0047(12) 0.369(3) 0.0689(18) 0.124(9) Uani 0.40 1 d PG B 1
H43 H -0.0412 0.3562 0.0709 0.149 Uiso 0.40 1 calc PR B 1
C42 C 0.0571(19) 0.331(3) 0.1235(14) 0.108(8) Uani 0.40 1 d PG B 1
H44 H 0.0464 0.2931 0.1622 0.130 Uiso 0.40 1 calc PR B 1
C43 C 0.1256(16) 0.350(4) 0.1205(18) 0.110(8) Uani 0.40 1 d PG B 1
H45 H 0.1607 0.3251 0.1571 0.132 Uiso 0.40 1 calc PR B 1
C44 C 0.1416(15) 0.407(4) 0.063(2) 0.198(14) Uani 0.40 1 d PG B 1
H46 H 0.1874 0.4201 0.0608 0.237 Uiso 0.40 1 calc PR B 1
C45 C 0.0729(12) 0.298(2) 0.0086(8) 0.190(16) Uani 0.60 1 d PG C 2
H47 H 0.0700 0.2771 -0.0372 0.228 Uiso 0.60 1 calc PR C 2
C46 C 0.0205(9) 0.2597(19) 0.0404(10) 0.156(10) Uani 0.60 1 d PG C 2
H48 H -0.0174 0.2138 0.0159 0.187 Uiso 0.60 1 calc PR C 2
C47 C 0.0249(10) 0.2905(18) 0.1089(10) 0.124(9) Uani 0.60 1 d PG C 2
H49 H -0.0102 0.2651 0.1302 0.149 Uiso 0.60 1 calc PR C 2
C48 C 0.0816(13) 0.3592(17) 0.1455(7) 0.108(8) Uani 0.60 1 d PG C 2
H50 H 0.0845 0.3798 0.1913 0.130 Uiso 0.60 1 calc PR C 2
C49 C 0.1340(10) 0.397(2) 0.1137(11) 0.110(8) Uani 0.60 1 d PG C 2
H51 H 0.1720 0.4431 0.1382 0.132 Uiso 0.60 1 calc PR C 2
C50 C 0.1297(10) 0.366(3) 0.0452(11) 0.198(14) Uani 0.60 1 d PG C 2
H52 H 0.1647 0.3918 0.0239 0.237 Uiso 0.60 1 calc PR C 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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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'
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_3
C1 Pd1 C2 85.2(14) .
C1 Pd1 P2 171.9(14) .
C2 Pd1 P2 87.32(18) .
C1 Pd1 P1 90.4(14) .
C2 Pd1 P1 175.25(19) .
P2 Pd1 P1 97.15(8) .
C1 Pd1 Cl1 4(2) .
C2 Pd1 Cl1 81.3(8) .
P2 Pd1 Cl1 168.4(8) .
P1 Pd1 Cl1 94.3(8) .
O2 Ti1 O1 91.6(2) .
O2 Ti1 C28 104.2(3) .
O1 Ti1 C28 135.4(3) .
O2 Ti1 C29 135.2(3) .
O1 Ti1 C29 108.2(3) .
C28 Ti1 C29 35.3(3) .
O2 Ti1 C34 135.9(3) .
O1 Ti1 C34 102.2(3) .
C28 Ti1 C34 94.8(4) .
C29 Ti1 C34 79.6(4) .
O2 Ti1 C36 81.2(3) .
O1 Ti1 C36 96.3(3) .
C28 Ti1 C36 126.9(3) .
C29 Ti1 C36 133.1(4) .
C34 Ti1 C36 56.0(3) .
O2 Ti1 C33 114.0(3) .
O1 Ti1 C33 135.0(3) .
C28 Ti1 C33 75.5(4) .
C29 Ti1 C33 79.7(4) .
C34 Ti1 C33 34.1(3) .
C36 Ti1 C33 55.5(3) .
O2 Ti1 C37 82.6(3) .
O1 Ti1 C37 129.8(3) .
C28 Ti1 C37 93.9(4) .
C29 Ti1 C37 110.6(4) .
C34 Ti1 C37 56.4(4) .
C36 Ti1 C37 33.5(3) .
C33 Ti1 C37 33.5(3) .
O2 Ti1 C35 111.2(3) .
O1 Ti1 C35 80.9(3) .
C28 Ti1 C35 128.0(3) .
C29 Ti1 C35 111.3(4) .
C34 Ti1 C35 34.0(3) .
C36 Ti1 C35 33.6(3) .
C33 Ti1 C35 56.0(3) .
C37 Ti1 C35 56.0(3) .
O2 Ti1 C30 121.2(3) .
O1 Ti1 C30 79.1(3) .
C28 Ti1 C30 57.0(4) .
C29 Ti1 C30 34.0(3) .
C34 Ti1 C30 102.6(4) .
C36 Ti1 C30 157.0(3) .
C33 Ti1 C30 112.7(4) .
C37 Ti1 C30 144.5(4) .
C35 Ti1 C30 123.9(3) .
O2 Ti1 C27 78.9(3) .
O1 Ti1 C27 115.3(3) .
C28 Ti1 C27 33.7(3) .
C29 Ti1 C27 56.4(3) .
C34 Ti1 C27 128.5(4) .
C36 Ti1 C27 142.9(3) .
C33 Ti1 C27 105.9(4) .
C37 Ti1 C27 112.4(4) .
C35 Ti1 C27 161.4(3) .
C30 Ti1 C27 55.3(3) .
O2 Ti1 C31 87.8(3) .
O1 Ti1 C31 83.6(3) .
C28 Ti1 C31 56.3(3) .
C29 Ti1 C31 56.6(3) .
C34 Ti1 C31 134.9(3) .
C36 Ti1 C31 168.9(3) .
C33 Ti1 C31 131.0(4) .
C37 Ti1 C31 145.2(4) .
C35 Ti1 C31 155.7(3) .
C30 Ti1 C31 33.8(3) .
C27 Ti1 C31 32.8(3) .
O1 P1 C3 102.8(3) .
O1 P1 C9 102.9(3) .
C3 P1 C9 101.8(4) .
O1 P1 Pd1 117.4(2) .
C3 P1 Pd1 114.4(3) .
C9 P1 Pd1 115.5(3) .
O2 P2 C15 102.4(3) .
O2 P2 C21 102.6(3) .
C15 P2 C21 104.1(4) .
O2 P2 Pd1 119.1(2) .
C15 P2 Pd1 114.9(3) .
C21 P2 Pd1 111.9(3) .
P1 O1 Ti1 143.2(3) .
P2 O2 Ti1 143.8(3) .
C8 C3 C4 116.3(9) .
C8 C3 P1 122.0(8) .
C4 C3 P1 121.7(7) .
C3 C4 C5 122.0(11) .
C6 C5 C4 120.4(14) .
C5 C6 C7 119.2(13) .
C6 C7 C8 120.3(14) .
C3 C8 C7 121.6(13) .
C10 C9 C14 117.1(8) .
C10 C9 P1 120.0(6) .
C14 C9 P1 122.4(6) .
C11 C10 C9 121.2(8) .
C12 C11 C10 119.7(9) .
C13 C12 C11 120.3(9) .
C12 C13 C14 119.7(9) .
C13 C14 C9 121.8(9) .
C20 C15 C16 117.7(8) .
C20 C15 P2 120.4(7) .
C16 C15 P2 121.8(7) .
C17 C16 C15 120.8(10) .
C16 C17 C18 120.3(11) .
C19 C18 C17 120.4(10) .
C18 C19 C20 120.2(11) .
C19 C20 C15 120.6(10) .
C22 C21 C26 117.9(8) .
C22 C21 P2 118.1(6) .
C26 C21 P2 123.9(7) .
C21 C22 C23 121.5(9) .
C24 C23 C22 119.6(10) .
C25 C24 C23 120.1(9) .
C24 C25 C26 120.2(8) .
C25 C26 C21 120.6(9) .
C31 C27 C28 110.3(9) .
C31 C27 Ti1 74.2(5) .
C28 C27 Ti1 70.8(5) .
C27 C28 C29 106.8(9) .
C27 C28 Ti1 75.5(5) .
C29 C28 Ti1 72.9(5) .
C30 C29 C28 106.9(9) .
C30 C29 Ti1 74.5(5) .
C28 C29 Ti1 71.9(5) .
C29 C30 C31 108.5(9) .
C29 C30 Ti1 71.6(6) .
C31 C30 Ti1 74.1(5) .
C27 C31 C30 107.4(9) .
C27 C31 C32 127.8(9) .
C30 C31 C32 124.8(10) .
C27 C31 Ti1 72.9(5) .
C30 C31 Ti1 72.1(5) .
C32 C31 Ti1 122.5(6) .
C37 C33 C34 108.5(9) .
C37 C33 Ti1 73.5(5) .
C34 C33 Ti1 72.2(5) .
C35 C34 C33 107.5(9) .
C35 C34 Ti1 74.1(5) .
C33 C34 Ti1 73.7(5) .
C36 C35 C34 107.2(9) .
C36 C35 Ti1 72.5(5) .
C34 C35 Ti1 71.9(5) .
C37 C36 C35 109.4(9) .
C37 C36 Ti1 73.8(6) .
C35 C36 Ti1 73.9(5) .
C36 C37 C33 107.3(10) .
C36 C37 C38 127.8(11) .
C33 C37 C38 124.8(10) .
C36 C37 Ti1 72.7(6) .
C33 C37 Ti1 73.0(6) .
C38 C37 Ti1 121.9(6) .
C40 C39 C44 120.0 .
C39 C40 C41 120.0 .
C39 C40 C40 106(5) 3_565
C41 C40 C40 113(5) 3_565
C40 C41 C42 120.0 .
C43 C42 C41 120.0 .
C44 C43 C42 120.0 .
C43 C44 C39 120.0 .
C46 C45 C50 120.0 .
C47 C46 C45 120.0 .
C46 C47 C48 120.0 .
C49 C48 C47 120.0 .
C48 C49 C50 120.0 .
C49 C50 C45 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.13(5) .
Pd1 C2 2.169(6) .
Pd1 P2 2.278(2) .
Pd1 P1 2.2955(19) .
Pd1 Cl1 2.39(3) .
Ti1 O2 1.925(5) .
Ti1 O1 1.927(5) .
Ti1 C28 2.363(9) .
Ti1 C29 2.377(9) .
Ti1 C34 2.383(8) .
Ti1 C36 2.395(9) .
Ti1 C33 2.402(9) .
Ti1 C37 2.408(10) .
Ti1 C35 2.412(8) .
Ti1 C30 2.413(9) .
Ti1 C27 2.422(9) .
Ti1 C31 2.439(9) .
P1 O1 1.573(5) .
P1 C3 1.825(8) .
P1 C9 1.830(8) .
P2 O2 1.574(5) .
P2 C15 1.816(8) .
P2 C21 1.832(8) .
C3 C8 1.353(13) .
C3 C4 1.372(13) .
C4 C5 1.381(14) .
C5 C6 1.334(18) .
C6 C7 1.351(18) .
C7 C8 1.393(16) .
C9 C10 1.385(10) .
C9 C14 1.387(10) .
C10 C11 1.381(11) .
C11 C12 1.368(13) .
C12 C13 1.366(13) .
C13 C14 1.368(12) .
C15 C20 1.394(11) .
C15 C16 1.404(11) .
C16 C17 1.369(12) .
C17 C18 1.379(15) .
C18 C19 1.356(16) .
C19 C20 1.393(13) .
C21 C22 1.378(11) .
C21 C26 1.388(10) .
C22 C23 1.378(11) .
C23 C24 1.371(13) .
C24 C25 1.364(13) .
C25 C26 1.382(11) .
C27 C31 1.374(12) .
C27 C28 1.388(12) .
C28 C29 1.435(13) .
C29 C30 1.400(13) .
C30 C31 1.412(12) .
C31 C32 1.508(13) .
C33 C37 1.387(14) .
C33 C34 1.402(13) .
C34 C35 1.401(12) .
C35 C36 1.388(12) .
C36 C37 1.386(12) .
C37 C38 1.500(13) .
C39 C40 1.3900 .
C39 C44 1.3900 .
C40 C41 1.3900 .
C40 C40 1.72(5) 3_565
C41 C42 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C45 C46 1.3900 .
C45 C50 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3900 .
C48 C49 1.3900 .
C49 C50 1.3900 .
