#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:16:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179746 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004201.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_7004201
loop_
_publ_author_name
'López-Serrano, Joaquín'
'Duckett, Simon B.'
'Dunne, John P.'
'Godard, Cyril'
'Whitwood, Adrian C.'
_publ_section_title
;
 Palladium catalysed alkyne hydrogenation and oligomerisation: a
 parahydrogen based NMR investigation
;
_journal_issue                   32
_journal_name_full               'Dalton Transactions'
_journal_page_first              4270
_journal_page_last               4281
_journal_paper_doi               10.1039/b804162h
_journal_year                    2008
_chemical_formula_moiety         'C26 H36 Cl2 P2 Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C28 H40 Cl6 P2 Pd'
_chemical_formula_weight         757.64
_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                 109.045(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0021(10)
_cell_length_b                   17.4753(15)
_cell_length_c                   16.5180(14)
_cell_measurement_reflns_used    8088
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.33
_cell_volume                     3274.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32946
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         8132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0316P)²+2.0274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                6916
_reflns_number_total             8132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804162h.txt
_cod_data_source_block           sbd0421m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7004201
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
C1 C 0.63301(19) 0.28693(13) 0.81735(13) 0.0174(4) Uani 1 1 d . . .
H1A H 0.7016 0.2797 0.7973 0.021 Uiso 1 1 calc R . .
H1B H 0.6574 0.3204 0.8685 0.021 Uiso 1 1 calc R . .
C2 C 0.59213(19) 0.20956(13) 0.84034(13) 0.0184(4) Uani 1 1 d . . .
H2A H 0.5454 0.2177 0.8791 0.022 Uiso 1 1 calc R . .
H2B H 0.6619 0.1784 0.8713 0.022 Uiso 1 1 calc R . .
C3 C 0.6041(2) 0.09377(13) 0.71307(14) 0.0187(5) Uani 1 1 d . . .
H3 H 0.6587 0.0703 0.7665 0.022 Uiso 1 1 calc R . .
C4 C 0.6788(2) 0.14109(14) 0.67215(16) 0.0255(5) Uani 1 1 d . . .
H4A H 0.7246 0.1793 0.7141 0.031 Uiso 1 1 calc R . .
H4B H 0.6261 0.1692 0.6223 0.031 Uiso 1 1 calc R . .
C5 C 0.7639(2) 0.09150(16) 0.64273(17) 0.0312(6) Uani 1 1 d . . .
H5A H 0.8058 0.1239 0.6128 0.037 Uiso 1 1 calc R . .
H5B H 0.8234 0.0684 0.6933 0.037 Uiso 1 1 calc R . .
C6 C 0.6971(2) 0.02835(16) 0.58279(16) 0.0321(6) Uani 1 1 d . . .
H6A H 0.6427 0.0515 0.5300 0.039 Uiso 1 1 calc R . .
H6B H 0.7537 -0.0044 0.5665 0.039 Uiso 1 1 calc R . .
C7 C 0.6277(2) -0.02018(15) 0.62533(17) 0.0318(6) Uani 1 1 d . . .
H7A H 0.6829 -0.0463 0.6758 0.038 Uiso 1 1 calc R . .
H7B H 0.5839 -0.0600 0.5847 0.038 Uiso 1 1 calc R . .
C8 C 0.5403(2) 0.02803(14) 0.65398(17) 0.0263(5) Uani 1 1 d . . .
H8A H 0.5003 -0.0050 0.6847 0.032 Uiso 1 1 calc R . .
H8B H 0.4795 0.0494 0.6030 0.032 Uiso 1 1 calc R . .
C9 C 0.4044(2) 0.09577(13) 0.78179(13) 0.0176(4) Uani 1 1 d . . .
H9 H 0.3631 0.0606 0.7336 0.021 Uiso 1 1 calc R . .
C10 C 0.3093(2) 0.14325(14) 0.80208(15) 0.0224(5) Uani 1 1 d . . .
H10A H 0.3474 0.1814 0.8469 0.027 Uiso 1 1 calc R . .
H10B H 0.2622 0.1713 0.7501 0.027 Uiso 1 1 calc R . .
C11 C 0.2281(2) 0.09205(16) 0.83295(16) 0.0298(6) Uani 1 1 d . . .
H11A H 0.1834 0.0578 0.7858 0.036 Uiso 1 1 calc R . .
H11B H 0.1708 0.1242 0.8492 0.036 Uiso 1 1 calc R . .
C12 C 0.2992(2) 0.04394(16) 0.91006(16) 0.0339(6) Uani 1 1 d . . .
H12A H 0.3388 0.0782 0.9587 0.041 Uiso 1 1 calc R . .
H12B H 0.2451 0.0101 0.9278 0.041 Uiso 1 1 calc R . .
C13 C 0.3907(2) -0.00425(15) 0.88877(15) 0.0307(6) Uani 1 1 d . . .
H13A H 0.3506 -0.0414 0.8434 0.037 Uiso 1 1 calc R . .
H13B H 0.4367 -0.0335 0.9402 0.037 Uiso 1 1 calc R . .
C14 C 0.4745(2) 0.04533(14) 0.85836(15) 0.0245(5) Uani 1 1 d . . .
H14A H 0.5296 0.0121 0.8410 0.029 Uiso 1 1 calc R . .
H14B H 0.5215 0.0783 0.9060 0.029 Uiso 1 1 calc R . .
C15 C 0.57866(19) 0.39995(13) 0.68031(13) 0.0172(4) Uani 1 1 d . . .
C16 C 0.5283(2) 0.47164(14) 0.65574(15) 0.0231(5) Uani 1 1 d . . .
H16 H 0.4607 0.4867 0.6697 0.028 Uiso 1 1 calc R . .
C17 C 0.5776(2) 0.52150(15) 0.61043(15) 0.0303(6) Uani 1 1 d . . .
H17 H 0.5437 0.5706 0.5942 0.036 Uiso 1 1 calc R . .
C18 C 0.6751(2) 0.49977(16) 0.58915(15) 0.0317(6) Uani 1 1 d . . .
H18 H 0.7084 0.5339 0.5586 0.038 Uiso 1 1 calc R . .
C19 C 0.7241(2) 0.42830(16) 0.61237(17) 0.0330(6) Uani 1 1 d . . .
H19 H 0.7911 0.4133 0.5976 0.040 Uiso 1 1 calc R . .
C20 C 0.6759(2) 0.37809(15) 0.65730(16) 0.0264(5) Uani 1 1 d . . .
H20 H 0.7094 0.3287 0.6723 0.032 Uiso 1 1 calc R . .
C21 C 0.4281(2) 0.38488(12) 0.78787(13) 0.0172(4) Uani 1 1 d . . .
C22 C 0.3144(2) 0.36198(13) 0.78181(14) 0.0201(5) Uani 1 1 d . . .
H22 H 0.2782 0.3204 0.7457 0.024 Uiso 1 1 calc R . .
C23 C 0.2538(2) 0.40032(14) 0.82902(15) 0.0260(5) Uani 1 1 d . . .
H23 H 0.1769 0.3842 0.8258 0.031 Uiso 1 1 calc R . .
C24 C 0.3059(3) 0.46166(15) 0.88034(15) 0.0305(6) Uani 1 1 d . . .
H24 H 0.2643 0.4876 0.9122 0.037 Uiso 1 1 calc R . .
C25 C 0.4178(3) 0.48548(14) 0.88575(15) 0.0309(6) Uani 1 1 d . . .
H25 H 0.4522 0.5283 0.9202 0.037 Uiso 1 1 calc R . .
C26 C 0.4802(2) 0.44679(14) 0.84077(15) 0.0250(5) Uani 1 1 d . . .
H26 H 0.5580 0.4623 0.8458 0.030 Uiso 1 1 calc R . .
Cl1 Cl 0.29124(5) 0.14594(3) 0.55376(3) 0.02222(12) Uani 1 1 d . . .
Cl2 Cl 0.30385(5) 0.34132(3) 0.55039(3) 0.02035(12) Uani 1 1 d . . .
P1 P 0.51118(5) 0.33162(3) 0.73241(3) 0.01423(11) Uani 1 1 d . . .
P2 P 0.50196(5) 0.15699(3) 0.74458(3) 0.01424(11) Uani 1 1 d . . .
Pd1 Pd 0.403958(14) 0.242285(9) 0.644815(9) 0.01154(5) Uani 1 1 d . . .
C27A C 0.5524(3) 0.2497(2) 0.0802(2) 0.0532(10) Uani 0.66(2) 1 d P A 1
H27A H 0.5768 0.2040 0.0548 0.064 Uiso 0.66(2) 1 calc PR A 1
H27B H 0.6230 0.2824 0.1032 0.064 Uiso 0.66(2) 1 calc PR A 1
Cl3A Cl 0.4484(3) 0.3006(2) -0.0033(2) 0.0302(7) Uani 0.66(2) 1 d P A 1
Cl4A Cl 0.5111(6) 0.2200(6) 0.1640(4) 0.074(2) Uani 0.66(2) 1 d P A 1
C27B C 0.5524(3) 0.2497(2) 0.0802(2) 0.0532(10) Uani 0.34(2) 1 d P A 2
H27C H 0.6034 0.2884 0.1186 0.064 Uiso 0.34(2) 1 calc PR A 2
H27D H 0.6010 0.2182 0.0547 0.064 Uiso 0.34(2) 1 calc PR A 2
Cl3B Cl 0.4389(10) 0.2923(7) 0.0025(7) 0.073(3) Uani 0.34(2) 1 d P A 2
Cl4B Cl 0.4829(6) 0.1933(4) 0.1349(8) 0.0513(16) Uani 0.34(2) 1 d P A 2
C28A C -0.0009(3) 0.24896(19) 0.9478(2) 0.0494(9) Uani 0.728(9) 1 d P B 3
H28A H -0.0192 0.2065 0.9811 0.059 Uiso 0.728(9) 1 calc PR B 3
H28B H -0.0342 0.2966 0.9628 0.059 Uiso 0.728(9) 1 calc PR B 3
Cl5A Cl -0.06364(15) 0.2311(2) 0.84088(14) 0.0521(7) Uani 0.728(9) 1 d P B 3
Cl6A Cl 0.15744(16) 0.25866(12) 0.97571(13) 0.0417(5) Uani 0.728(9) 1 d P B 3
C28B C -0.0009(3) 0.24896(19) 0.9478(2) 0.0494(9) Uani 0.272(9) 1 d P B 4
H28C H -0.0194 0.2926 0.9795 0.059 Uiso 0.272(9) 1 calc PR B 4
H28D H -0.0443 0.2037 0.9577 0.059 Uiso 0.272(9) 1 calc PR B 4
Cl5B Cl -0.0542(4) 0.2730(8) 0.8238(3) 0.069(2) Uani 0.272(9) 1 d P B 4
Cl6B Cl 0.1248(14) 0.2336(9) 0.9806(4) 0.123(5) Uani 0.272(9) 1 d P B 4
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'
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
C2 C1 P1 109.01(14) . . ?
C2 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 P2 111.96(14) . . ?
C1 C2 H2A 109.2 . . ?
P2 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
P2 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C8 111.41(19) . . ?
C4 C3 P2 109.87(16) . . ?
C8 C3 P2 112.77(16) . . ?
C4 C3 H3 107.5 . . ?
C8 C3 H3 107.5 . . ?
P2 C3 H3 107.5 . . ?
C3 C4 C5 112.4(2) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 110.6(2) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 110.9(2) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 111.8(2) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C3 110.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C14 112.02(18) . . ?
C10 C9 P2 111.08(15) . . ?
C14 C9 P2 111.70(16) . . ?
C10 C9 H9 107.2 . . ?
C14 C9 H9 107.2 . . ?
P2 C9 H9 107.2 . . ?
C11 C10 C9 110.9(2) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 110.8(2) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 111.2(2) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 111.4(2) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C9 110.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C20 119.3(2) . . ?
C16 C15 P1 120.88(18) . . ?
C20 C15 P1 119.55(18) . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C22 C21 C26 119.5(2) . . ?
C22 C21 P1 120.17(17) . . ?
C26 C21 P1 120.25(18) . . ?
C21 C22 C23 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C15 P1 C21 107.83(10) . . ?
C15 P1 C1 105.98(10) . . ?
C21 P1 C1 105.29(10) . . ?
C15 P1 Pd1 113.97(7) . . ?
C21 P1 Pd1 113.00(8) . . ?
C1 P1 Pd1 110.17(7) . . ?
C9 P2 C2 105.28(10) . . ?
C9 P2 C3 107.50(10) . . ?
C2 P2 C3 106.40(10) . . ?
C9 P2 Pd1 113.18(7) . . ?
C2 P2 Pd1 108.58(7) . . ?
C3 P2 Pd1 115.25(7) . . ?
P1 Pd1 P2 86.30(2) . . ?
P1 Pd1 Cl1 179.03(2) . . ?
P2 Pd1 Cl1 92.75(2) . . ?
P1 Pd1 Cl2 88.69(2) . . ?
P2 Pd1 Cl2 174.39(2) . . ?
Cl1 Pd1 Cl2 92.25(2) . . ?
Cl4A C27A Cl3A 118.1(3) . . ?
Cl4A C27A H27A 107.8 . . ?
Cl3A C27A H27A 107.8 . . ?
Cl4A C27A H27B 107.8 . . ?
Cl3A C27A H27B 107.8 . . ?
H27A C27A H27B 107.1 . . ?
Cl5A C28A Cl6A 110.63(19) . . ?
Cl5A C28A H28A 109.5 . . ?
Cl6A C28A H28A 109.5 . . ?
Cl5A C28A H28B 109.5 . . ?
Cl6A C28A H28B 109.5 . . ?
H28A C28A H28B 108.1 . . ?
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
C1 C2 1.528(3) . ?
C1 P1 1.838(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.844(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.530(3) . ?
C3 C8 1.540(3) . ?
C3 P2 1.846(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.535(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.524(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.513(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.535(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.533(3) . ?
C9 C14 1.546(3) . ?
C9 P2 1.834(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.528(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.532(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.514(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.531(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.393(3) . ?
C15 C20 1.394(3) . ?
C15 P1 1.810(2) . ?
C16 C17 1.399(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 C26 1.403(3) . ?
C21 P1 1.815(2) . ?
C22 C23 1.398(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Cl1 Pd1 2.3662(6) . ?
Cl2 Pd1 2.3767(5) . ?
P1 Pd1 2.2297(6) . ?
P2 Pd1 2.2486(6) . ?
C27A Cl4A 1.697(4) . ?
C27A Cl3A 1.770(5) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A Cl5A 1.708(4) . ?
C28A Cl6A 1.811(4) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
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 C1 C2 P2 40.89(19) . . . . ?
C8 C3 C4 C5 -53.1(3) . . . . ?
P2 C3 C4 C5 -178.78(17) . . . . ?
C3 C4 C5 C6 54.8(3) . . . . ?
C4 C5 C6 C7 -56.7(3) . . . . ?
C5 C6 C7 C8 57.8(3) . . . . ?
C6 C7 C8 C3 -55.5(3) . . . . ?
C4 C3 C8 C7 52.6(3) . . . . ?
P2 C3 C8 C7 176.73(17) . . . . ?
C14 C9 C10 C11 -54.4(3) . . . . ?
P2 C9 C10 C11 179.93(16) . . . . ?
C9 C10 C11 C12 55.5(3) . . . . ?
C10 C11 C12 C13 -57.3(3) . . . . ?
C11 C12 C13 C14 57.4(3) . . . . ?
C12 C13 C14 C9 -55.2(3) . . . . ?
C10 C9 C14 C13 53.9(3) . . . . ?
P2 C9 C14 C13 179.21(16) . . . . ?
C20 C15 C16 C17 -1.7(3) . . . . ?
P1 C15 C16 C17 -175.69(18) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C15 -0.9(4) . . . . ?
C16 C15 C20 C19 1.8(4) . . . . ?
P1 C15 C20 C19 175.9(2) . . . . ?
C26 C21 C22 C23 -0.6(3) . . . . ?
P1 C21 C22 C23 175.96(17) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 C21 1.9(4) . . . . ?
C22 C21 C26 C25 -0.9(3) . . . . ?
P1 C21 C26 C25 -177.45(18) . . . . ?
C16 C15 P1 C21 -26.9(2) . . . . ?
C20 C15 P1 C21 159.14(18) . . . . ?
C16 C15 P1 C1 -139.24(18) . . . . ?
C20 C15 P1 C1 46.8(2) . . . . ?
C16 C15 P1 Pd1 99.44(18) . . . . ?
C20 C15 P1 Pd1 -74.54(19) . . . . ?
C22 C21 P1 C15 134.87(18) . . . . ?
C26 C21 P1 C15 -48.6(2) . . . . ?
C22 C21 P1 C1 -112.31(19) . . . . ?
C26 C21 P1 C1 64.2(2) . . . . ?
C22 C21 P1 Pd1 8.0(2) . . . . ?
C26 C21 P1 Pd1 -175.47(16) . . . . ?
C2 C1 P1 C15 -157.86(15) . . . . ?
C2 C1 P1 C21 88.03(17) . . . . ?
C2 C1 P1 Pd1 -34.12(16) . . . . ?
C10 C9 P2 C2 71.76(17) . . . . ?
C14 C9 P2 C2 -54.10(18) . . . . ?
C10 C9 P2 C3 -175.10(15) . . . . ?
C14 C9 P2 C3 59.04(18) . . . . ?
C10 C9 P2 Pd1 -46.67(17) . . . . ?
C14 C9 P2 Pd1 -172.54(13) . . . . ?
C1 C2 P2 C9 -152.40(16) . . . . ?
C1 C2 P2 C3 93.69(17) . . . . ?
C1 C2 P2 Pd1 -30.92(17) . . . . ?
C4 C3 P2 C9 173.77(15) . . . . ?
C8 C3 P2 C9 48.84(19) . . . . ?
C4 C3 P2 C2 -73.85(17) . . . . ?
C8 C3 P2 C2 161.22(16) . . . . ?
C4 C3 P2 Pd1 46.55(18) . . . . ?
C8 C3 P2 Pd1 -78.38(17) . . . . ?
C15 P1 Pd1 P2 131.46(8) . . . . ?
C21 P1 Pd1 P2 -104.97(8) . . . . ?
C1 P1 Pd1 P2 12.49(8) . . . . ?
C15 P1 Pd1 Cl2 -51.05(8) . . . . ?
C21 P1 Pd1 Cl2 72.51(8) . . . . ?
C1 P1 Pd1 Cl2 -170.02(8) . . . . ?
C9 P2 Pd1 P1 123.99(8) . . . . ?
C2 P2 Pd1 P1 7.49(8) . . . . ?
C3 P2 Pd1 P1 -111.71(8) . . . . ?
C9 P2 Pd1 Cl1 -55.80(8) . . . . ?
C2 P2 Pd1 Cl1 -172.30(8) . . . . ?
C3 P2 Pd1 Cl1 68.50(8) . . . . ?
