#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:37:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179509 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/06/4340667.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_4340667
loop_
_publ_author_name
'Comanescu, Cezar C.'
'Iluc, Vlad M.'
_publ_section_title
;
 Flexible Coordination of Diphosphine Ligands Leading to cis and trans
 Pd(0), Pd(II), and Rh(I) Complexes.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8517
_journal_page_last               8528
_journal_paper_doi               10.1021/ic5010566
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C50 H76 P4 Pd2'
_chemical_formula_weight         1013.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 112.3640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7619(12)
_cell_length_b                   13.7004(9)
_cell_length_c                   19.9613(13)
_cell_measurement_reflns_used    6572
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.629
_cell_measurement_theta_min      2.206
_cell_volume                     4997.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'combination of ω- and φ-scans'
_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  0.0957
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62041
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.044
_refine_diff_density_min         -2.222
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0272P)²+29.5111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                6320
_reflns_number_total             8823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5010566_si_002.cif
_cod_data_source_block           cc13
_cod_depositor_comments
'Adding full bibliography for 4340659--4340669.cif.'
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4340667
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Pd1 Pd 0.7500 0.21300(5) 0.2500 0.02064(16) Uani 1 2 d S
C1 C 0.6703(3) 0.3769(4) 0.3130(3) 0.0193(13) Uani 1 1 d .
H1A H 0.7092 0.3506 0.2981 0.023 Uiso 1 1 calc R
H1B H 0.6853 0.4434 0.3324 0.023 Uiso 1 1 calc R
P1 P 0.78205(8) 0.19550(11) 0.37123(8) 0.0182(3) Uani 1 1 d .
Pd4 Pd 0.2500 0.39172(5) 0.2500 0.02078(16) Uani 1 2 d S
P4 P 0.30225(8) 0.41091(12) 0.37189(8) 0.0200(3) Uani 1 1 d .
P2 P 0.62956(8) 0.58240(11) 0.23114(8) 0.0182(3) Uani 1 1 d .
Pd2 Pd 0.7500 0.56913(5) 0.2500 0.01949(16) Uani 1 2 d S
C2 C 0.2355(3) 0.1971(5) 0.3577(3) 0.0271(15) Uani 1 1 d .
H2A H 0.2143 0.2609 0.3368 0.033 Uiso 1 1 calc R
H2B H 0.2404 0.1575 0.3183 0.033 Uiso 1 1 calc R
P3 P 0.14108(8) 0.01941(12) 0.26426(9) 0.0236(4) Uani 1 1 d .
Pd3 Pd 0.2500 0.02984(6) 0.2500 0.02888(19) Uani 1 2 d S
C11 C 0.7122(3) 0.2343(4) 0.4050(3) 0.0174(13) Uani 1 1 d .
C13 C 0.6109(3) 0.3365(5) 0.3989(3) 0.0254(14) Uani 1 1 d .
H13 H 0.5786 0.3892 0.3774 0.030 Uiso 1 1 calc R
C12 C 0.6651(3) 0.3139(4) 0.3724(3) 0.0189(13) Uani 1 1 d .
C14 C 0.6020(3) 0.2862(5) 0.4546(3) 0.0307(16) Uani 1 1 d .
H14 H 0.5641 0.3037 0.4706 0.037 Uiso 1 1 calc R
C15 C 0.6488(3) 0.2099(5) 0.4871(3) 0.0297(16) Uani 1 1 d .
H15 H 0.6437 0.1748 0.5259 0.036 Uiso 1 1 calc R
C16 C 0.7024(3) 0.1855(5) 0.4627(3) 0.0251(14) Uani 1 1 d .
H16 H 0.7345 0.1333 0.4857 0.030 Uiso 1 1 calc R
C23 C 0.5599(3) 0.2970(5) 0.2239(3) 0.0231(14) Uani 1 1 d .
H23 H 0.5773 0.2388 0.2507 0.028 Uiso 1 1 calc R
C22 C 0.5999(3) 0.3837(4) 0.2469(3) 0.0178(13) Uani 1 1 d .
C21 C 0.5738(3) 0.4704(4) 0.2071(3) 0.0184(13) Uani 1 1 d .
C24 C 0.4957(3) 0.2946(5) 0.1630(3) 0.0253(14) Uani 1 1 d .
H24 H 0.4702 0.2348 0.1475 0.030 Uiso 1 1 calc R
C25 C 0.4691(3) 0.3795(5) 0.1251(3) 0.0269(15) Uani 1 1 d .
H25 H 0.4244 0.3789 0.0840 0.032 Uiso 1 1 calc R
C26 C 0.5076(3) 0.4654(5) 0.1473(3) 0.0233(14) Uani 1 1 d .
H26 H 0.4883 0.5235 0.1208 0.028 Uiso 1 1 calc R
C32 C 0.1835(3) 0.1466(4) 0.3851(3) 0.0205(13) Uani 1 1 d .
C31 C 0.1367(3) 0.0699(4) 0.3476(3) 0.0191(13) Uani 1 1 d .
C36 C 0.0880(3) 0.0315(5) 0.3767(4) 0.0284(15) Uani 1 1 d .
H36 H 0.0557 -0.0196 0.3518 0.034 Uiso 1 1 calc R
C35 C 0.0859(3) 0.0666(5) 0.4412(3) 0.0296(16) Uani 1 1 d .
H35 H 0.0524 0.0394 0.4599 0.035 Uiso 1 1 calc R
C34 C 0.1322(4) 0.1405(5) 0.4780(4) 0.0319(16) Uani 1 1 d .
H34 H 0.1311 0.1649 0.5221 0.038 Uiso 1 1 calc R
C33 C 0.1793(3) 0.1780(5) 0.4502(3) 0.0276(15) Uani 1 1 d .
H33 H 0.2114 0.2285 0.4763 0.033 Uiso 1 1 calc R
C41 C 0.3462(3) 0.3051(5) 0.4291(3) 0.0207(13) Uani 1 1 d .
C42 C 0.3111(3) 0.2139(5) 0.4156(3) 0.0228(14) Uani 1 1 d .
C43 C 0.3469(4) 0.1330(5) 0.4556(3) 0.0287(15) Uani 1 1 d .
H43 H 0.3228 0.0716 0.4463 0.034 Uiso 1 1 calc R
C44 C 0.4170(4) 0.1394(5) 0.5087(4) 0.0328(16) Uani 1 1 d .
H44 H 0.4410 0.0831 0.5347 0.039 Uiso 1 1 calc R
C45 C 0.4508(3) 0.2292(5) 0.5227(3) 0.0302(16) Uani 1 1 d .
H45 H 0.4984 0.2354 0.5593 0.036 Uiso 1 1 calc R
C46 C 0.4156(3) 0.3103(5) 0.4839(3) 0.0251(14) Uani 1 1 d .
H46 H 0.4396 0.3717 0.4948 0.030 Uiso 1 1 calc R
C51 C 0.8659(3) 0.2580(5) 0.4334(3) 0.0224(14) Uani 1 1 d .
H51 H 0.9066 0.2386 0.4180 0.027 Uiso 1 1 calc R
C52 C 0.7993(4) 0.0658(5) 0.3974(4) 0.0295(15) Uani 1 1 d .
H52 H 0.8119 0.0598 0.4507 0.035 Uiso 1 1 calc R
C53 C 0.8898(4) 0.2309(5) 0.5131(3) 0.0333(17) Uani 1 1 d .
H53A H 0.8512 0.2485 0.5303 0.050 Uiso 1 1 calc R
H53B H 0.9348 0.2662 0.5413 0.050 Uiso 1 1 calc R
H53C H 0.8989 0.1605 0.5188 0.050 Uiso 1 1 calc R
C54 C 0.8573(3) 0.3684(5) 0.4239(3) 0.0275(15) Uani 1 1 d .
H54A H 0.8422 0.3848 0.3725 0.041 Uiso 1 1 calc R
H54B H 0.9041 0.4002 0.4515 0.041 Uiso 1 1 calc R
H54C H 0.8200 0.3911 0.4415 0.041 Uiso 1 1 calc R
C55 C 0.7333(4) 0.0028(5) 0.3578(4) 0.0383(18) Uani 1 1 d .
H55A H 0.7201 0.0091 0.3054 0.057 Uiso 1 1 calc R
H55B H 0.6921 0.0239 0.3702 0.057 Uiso 1 1 calc R
H55C H 0.7449 -0.0655 0.3721 0.057 Uiso 1 1 calc R
C56 C 0.8651(4) 0.0326(5) 0.3803(4) 0.0394(18) Uani 1 1 d .
H56A H 0.8719 -0.0380 0.3881 0.059 Uiso 1 1 calc R
H56B H 0.9092 0.0667 0.4121 0.059 Uiso 1 1 calc R
H56C H 0.8563 0.0477 0.3296 0.059 Uiso 1 1 calc R
C61 C 0.5815(3) 0.6658(5) 0.1550(3) 0.0274(15) Uani 1 1 d .
H61 H 0.5281 0.6644 0.1455 0.033 Uiso 1 1 calc R
C62 C 0.6068(3) 0.6274(4) 0.3080(3) 0.0204(13) Uani 1 1 d .
H62 H 0.6130 0.5698 0.3405 0.025 Uiso 1 1 calc R
C63 C 0.6090(4) 0.7704(5) 0.1725(4) 0.0364(17) Uani 1 1 d .
H63A H 0.6619 0.7723 0.1845 0.055 Uiso 1 1 calc R
H63B H 0.5985 0.7940 0.2139 0.055 Uiso 1 1 calc R
H63C H 0.5842 0.8121 0.1304 0.055 Uiso 1 1 calc R
C64 C 0.5921(4) 0.6322(5) 0.0867(3) 0.0305(16) Uani 1 1 d .
H64A H 0.5733 0.5657 0.0746 0.046 Uiso 1 1 calc R
H64B H 0.6443 0.6334 0.0952 0.046 Uiso 1 1 calc R
H64C H 0.5655 0.6761 0.0465 0.046 Uiso 1 1 calc R
C65 C 0.5276(3) 0.6598(5) 0.2872(4) 0.0296(15) Uani 1 1 d .
H65A H 0.5191 0.7200 0.2587 0.044 Uiso 1 1 calc R
H65B H 0.5180 0.6716 0.3312 0.044 Uiso 1 1 calc R
H65C H 0.4948 0.6085 0.2584 0.044 Uiso 1 1 calc R
C66 C 0.6609(4) 0.7038(5) 0.3541(3) 0.0309(16) Uani 1 1 d .
H66A H 0.7110 0.6802 0.3663 0.046 Uiso 1 1 calc R
H66B H 0.6524 0.7153 0.3987 0.046 Uiso 1 1 calc R
H66C H 0.6540 0.7649 0.3267 0.046 Uiso 1 1 calc R
C71 C 0.0635(3) 0.0803(5) 0.1915(3) 0.0289(16) Uani 1 1 d .
H71 H 0.0635 0.0562 0.1443 0.035 Uiso 1 1 calc R
C72 C 0.1120(4) -0.1097(5) 0.2643(4) 0.0338(17) Uani 1 1 d .
H72 H 0.0636 -0.1117 0.2693 0.041 Uiso 1 1 calc R
C73 C -0.0125(3) 0.0587(6) 0.1918(4) 0.0349(17) Uani 1 1 d .
H73A H -0.0496 0.0947 0.1524 0.052 Uiso 1 1 calc R
H73B H -0.0141 0.0791 0.2383 0.052 Uiso 1 1 calc R
H73C H -0.0224 -0.0115 0.1851 0.052 Uiso 1 1 calc R
C74 C 0.0772(4) 0.1898(5) 0.1940(4) 0.0356(17) Uani 1 1 d .
H74A H 0.1270 0.2021 0.1967 0.053 Uiso 1 1 calc R
H74B H 0.0714 0.2177 0.2368 0.053 Uiso 1 1 calc R
H74C H 0.0420 0.2203 0.1502 0.053 Uiso 1 1 calc R
C75 C 0.1680(4) -0.1651(5) 0.3266(4) 0.043(2) Uani 1 1 d .
H75A H 0.1518 -0.2327 0.3263 0.065 Uiso 1 1 calc R
H75B H 0.1732 -0.1341 0.3725 0.065 Uiso 1 1 calc R
H75C H 0.2153 -0.1643 0.3213 0.065 Uiso 1 1 calc R
C76 C 0.1051(4) -0.1560(6) 0.1929(4) 0.051(2) Uani 1 1 d .
H76A H 0.0660 -0.1234 0.1531 0.076 Uiso 1 1 calc R
H76B H 0.0934 -0.2254 0.1934 0.076 Uiso 1 1 calc R
H76C H 0.1514 -0.1489 0.1862 0.076 Uiso 1 1 calc R
C81 C 0.2375(3) 0.4484(5) 0.4148(3) 0.0280(15) Uani 1 1 d .
H81 H 0.2084 0.3887 0.4148 0.034 Uiso 1 1 calc R
C82 C 0.3763(3) 0.5034(5) 0.3983(3) 0.0275(15) Uani 1 1 d .
H82 H 0.3985 0.5081 0.4523 0.033 Uiso 1 1 calc R
C83 C 0.4350(4) 0.4715(5) 0.3707(4) 0.0324(16) Uani 1 1 d .
H83A H 0.4143 0.4700 0.3177 0.049 Uiso 1 1 calc R
H83B H 0.4525 0.4062 0.3893 0.049 Uiso 1 1 calc R
H83C H 0.4759 0.5177 0.3875 0.049 Uiso 1 1 calc R
C84 C 0.3466(4) 0.6029(5) 0.3671(4) 0.0378(18) Uani 1 1 d .
H84A H 0.3200 0.5972 0.3146 0.057 Uiso 1 1 calc R
H84B H 0.3873 0.6488 0.3772 0.057 Uiso 1 1 calc R
H84C H 0.3133 0.6266 0.3894 0.057 Uiso 1 1 calc R
C85 C 0.2743(4) 0.4787(6) 0.4937(4) 0.046(2) Uani 1 1 d .
H85A H 0.2957 0.5439 0.4965 0.069 Uiso 1 1 calc R
H85B H 0.3130 0.4319 0.5194 0.069 Uiso 1 1 calc R
H85C H 0.2380 0.4801 0.5161 0.069 Uiso 1 1 calc R
C86 C 0.1820(4) 0.5246(6) 0.3706(4) 0.0427(19) Uani 1 1 d .
H86A H 0.2065 0.5877 0.3742 0.064 Uiso 1 1 calc R
H86B H 0.1431 0.5308 0.3895 0.064 Uiso 1 1 calc R
H86C H 0.1607 0.5042 0.3197 0.064 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'
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
P1 Pd1 P1 167.87(9) 2_655 .
C12 C1 C22 114.0(5) . .
C12 C1 H1A 108.7 . .
C22 C1 H1A 108.7 . .
C12 C1 H1B 108.7 . .
C22 C1 H1B 108.7 . .
H1A C1 H1B 107.6 . .
C11 P1 C52 105.0(3) . .
C11 P1 C51 103.1(3) . .
C52 P1 C51 103.4(3) . .
C11 P1 Pd1 114.71(19) . .
C52 P1 Pd1 110.5(2) . .
C51 P1 Pd1 118.7(2) . .
P4 Pd4 P4 166.68(9) . 2
C41 P4 C82 103.1(3) . .
C41 P4 C81 100.1(3) . .
C82 P4 C81 106.7(3) . .
C41 P4 Pd4 119.2(2) . .
C82 P4 Pd4 111.8(2) . .
C81 P4 Pd4 114.4(2) . .
C21 P2 C61 103.4(3) . .
C21 P2 C62 100.5(3) . .
C61 P2 C62 105.3(3) . .
C21 P2 Pd2 117.48(19) . .
C61 P2 Pd2 111.3(2) . .
C62 P2 Pd2 117.20(19) . .
P2 Pd2 P2 170.82(9) 2_655 .
C32 C2 C42 113.8(5) . .
C32 C2 H2A 108.8 . .
C42 C2 H2A 108.8 . .
C32 C2 H2B 108.8 . .
C42 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
C31 P3 C72 103.7(3) . .
C31 P3 C71 103.3(3) . .
C72 P3 C71 105.3(3) . .
C31 P3 Pd3 117.51(18) . .
C72 P3 Pd3 111.5(2) . .
C71 P3 Pd3 114.3(2) . .
P3 Pd3 P3 172.81(9) . 2
C16 C11 C12 118.0(5) . .
C16 C11 P1 121.4(5) . .
C12 C11 P1 120.6(4) . .
C14 C13 C12 123.1(6) . .
C14 C13 H13 118.4 . .
C12 C13 H13 118.4 . .
C13 C12 C11 117.4(5) . .
C13 C12 C1 117.6(5) . .
C11 C12 C1 125.0(5) . .
C13 C14 C15 119.4(6) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C16 C15 C14 119.3(6) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C15 C16 C11 122.9(6) . .
C15 C16 H16 118.6 . .
C11 C16 H16 118.6 . .
C24 C23 C22 121.5(6) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C22 C21 119.2(5) . .
C23 C22 C1 116.7(5) . .
C21 C22 C1 124.1(5) . .
C26 C21 C22 117.5(5) . .
C26 C21 P2 122.4(5) . .
C22 C21 P2 119.9(4) . .
C25 C24 C23 119.5(6) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C24 C25 C26 119.7(5) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C25 C26 C21 122.6(6) . .
C25 C26 H26 118.7 . .
C21 C26 H26 118.7 . .
C33 C32 C31 117.4(6) . .
C33 C32 C2 119.1(6) . .
C31 C32 C2 123.5(5) . .
C36 C31 C32 118.4(6) . .
C36 C31 P3 120.7(5) . .
C32 C31 P3 120.9(4) . .
C35 C36 C31 121.4(6) . .
C35 C36 H36 119.3 . .
C31 C36 H36 119.3 . .
C34 C35 C36 120.1(6) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C33 C34 C35 118.8(6) . .
C33 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
C34 C33 C32 123.9(6) . .
C34 C33 H33 118.1 . .
C32 C33 H33 118.1 . .
C46 C41 C42 117.5(6) . .
C46 C41 P4 122.5(5) . .
C42 C41 P4 119.9(4) . .
C43 C42 C41 119.5(6) . .
C43 C42 C2 117.0(6) . .
C41 C42 C2 123.5(5) . .
C44 C43 C42 121.9(6) . .
C44 C43 H43 119.0 . .
C42 C43 H43 119.0 . .
C45 C44 C43 118.5(6) . .
C45 C44 H44 120.8 . .
C43 C44 H44 120.8 . .
C44 C45 C46 120.2(6) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C45 C46 C41 122.3(6) . .
C45 C46 H46 118.8 . .
C41 C46 H46 118.8 . .
C53 C51 C54 110.3(5) . .
C53 C51 P1 115.4(4) . .
C54 C51 P1 110.2(4) . .
C53 C51 H51 106.8 . .
C54 C51 H51 106.8 . .
P1 C51 H51 106.8 . .
C55 C52 C56 110.5(6) . .
C55 C52 P1 111.8(4) . .
C56 C52 P1 107.7(5) . .
C55 C52 H52 108.9 . .
C56 C52 H52 108.9 . .
P1 C52 H52 108.9 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 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 . .
C52 C56 H56A 109.5 . .
C52 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C52 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C64 C61 C63 109.3(6) . .
C64 C61 P2 110.3(4) . .
C63 C61 P2 111.4(5) . .
C64 C61 H61 108.6 . .
C63 C61 H61 108.6 . .
P2 C61 H61 108.6 . .
C65 C62 C66 112.1(5) . .
C65 C62 P2 114.7(4) . .
C66 C62 P2 112.9(4) . .
C65 C62 H62 105.4 . .
C66 C62 H62 105.4 . .
P2 C62 H62 105.4 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C62 C65 H65A 109.5 . .
C62 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C62 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C62 C66 H66A 109.5 . .
C62 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C62 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C74 C71 C73 110.7(6) . .
C74 C71 P3 109.4(4) . .
C73 C71 P3 115.4(5) . .
C74 C71 H71 107.0 . .
C73 C71 H71 107.0 . .
P3 C71 H71 107.0 . .
C75 C72 C76 109.8(6) . .
C75 C72 P3 110.3(5) . .
C76 C72 P3 108.3(5) . .
C75 C72 H72 109.5 . .
C76 C72 H72 109.5 . .
P3 C72 H72 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C71 C74 H74A 109.5 . .
C71 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C71 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C72 C75 H75A 109.5 . .
C72 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C72 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C72 C76 H76A 109.5 . .
C72 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C72 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C85 C81 C86 111.5(6) . .
C85 C81 P4 114.2(5) . .
C86 C81 P4 113.1(5) . .
C85 C81 H81 105.8 . .
C86 C81 H81 105.8 . .
P4 C81 H81 105.8 . .
C84 C82 C83 109.8(6) . .
C84 C82 P4 110.8(4) . .
C83 C82 P4 109.2(5) . .
C84 C82 H82 109.0 . .
C83 C82 H82 109.0 . .
P4 C82 H82 109.0 . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C82 C84 H84A 109.5 . .
C82 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C82 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C81 C85 H85A 109.5 . .
C81 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C81 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C81 C86 H86A 109.5 . .
C81 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C81 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.2691(15) 2_655
Pd1 P1 2.2691(15) .
C1 C12 1.501(8) .
C1 C22 1.513(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
P1 C11 1.830(6) .
P1 C52 1.847(7) .
P1 C51 1.859(6) .
Pd4 P4 2.2680(15) .
Pd4 P4 2.2680(15) 2
P4 C41 1.845(6) .
P4 C82 1.854(7) .
P4 C81 1.861(7) .
P2 C21 1.843(6) .
P2 C61 1.849(6) .
P2 C62 1.861(6) .
P2 Pd2 2.2710(15) .
Pd2 P2 2.2710(15) 2_655
C2 C32 1.502(8) .
C2 C42 1.519(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
P3 C31 1.835(6) .
P3 C72 1.860(7) .
P3 C71 1.860(6) .
P3 Pd3 2.2805(16) .
Pd3 P3 2.2805(16) 2
C11 C16 1.408(8) .
C11 C12 1.420(8) .
C13 C14 1.375(9) .
C13 C12 1.399(8) .
C13 H13 0.9500 .
C14 C15 1.383(9) .
C14 H14 0.9500 .
C15 C16 1.364(9) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C23 C24 1.383(8) .
C23 C22 1.404(8) .
C23 H23 0.9500 .
C22 C21 1.412(8) .
C21 C26 1.398(8) .
C24 C25 1.379(9) .
C24 H24 0.9500 .
C25 C26 1.380(9) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C32 C33 1.401(8) .
C32 C31 1.411(8) .
C31 C36 1.403(8) .
C36 C35 1.389(9) .
C36 H36 0.9500 .
C35 C34 1.376(10) .
C35 H35 0.9500 .
C34 C33 1.354(9) .
C34 H34 0.9500 .
C33 H33 0.9500 .
C41 C46 1.393(8) .
C41 C42 1.405(9) .
C42 C43 1.392(9) .
C43 C44 1.389(9) .
C43 H43 0.9500 .
C44 C45 1.377(10) .
C44 H44 0.9500 .
C45 C46 1.381(9) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C51 C53 1.522(8) .
C51 C54 1.526(9) .
C51 H51 1.0000 .
C52 C55 1.513(9) .
C52 C56 1.534(9) .
C52 H52 1.0000 .
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 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C61 C64 1.526(9) .
C61 C63 1.526(9) .
C61 H61 1.0000 .
C62 C65 1.524(8) .
C62 C66 1.529(8) .
C62 H62 1.0000 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C71 C74 1.523(10) .
C71 C73 1.533(8) .
C71 H71 1.0000 .
C72 C75 1.516(10) .
C72 C76 1.517(10) .
C72 H72 1.0000 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C81 C85 1.521(9) .
C81 C86 1.529(9) .
C81 H81 1.0000 .
C82 C84 1.520(9) .
C82 C83 1.524(9) .
C82 H82 1.0000 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
