#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/33/2223365.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223365
loop_
_publ_author_name
'Badgett, Ansonia H.'
'Gray, Danielle L.'
'Shelby, Quinetta D.'
_publ_section_title
Dichlorido{[(diphenylphosphino)methyl]bis(2-methylphenyl)phosphine-κ²P,P'}palladium(II)
_journal_coeditor_code           EZ2183
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1233
_journal_page_last               m1234
_journal_paper_doi               10.1107/S1600536809036678
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pd Cl2 (C27 H26 P2)]'
_chemical_formula_moiety         'C27 H26 Cl2 P2 Pd'
_chemical_formula_sum            'C27 H26 Cl2 P2 Pd'
_chemical_formula_weight         589.72
_chemical_name_systematic
;
Dichlorido{[(diphenylphosphino)methyl]bis(2-methylphenyl)phosphine-
κ²P,P'}palladium(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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.446(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.8761(10)
_cell_length_b                   16.7568(9)
_cell_length_c                   16.9407(9)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.43
_cell_volume                     5074.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction
;
SAINT (Bruker, 2005), XPREP  (Bruker, 2005) and SADABS (Bruker,
2007)
;
_computing_molecular_graphics
;
SHELXTL  (Sheldrick, 2008) and CrystalMaker (CrystalMaker, 1994)
;
_computing_publication_material  'XCIF (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'profile data from φ and ω 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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            83307
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.7275
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL/XPREP; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.257
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         9350
_refine_ls_number_restraints     469
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.006
_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+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                8400
_reflns_number_total             9350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ez2183.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               2223365
_cod_database_fobs_code          2223365
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 -0.003487(12) 0.267501(13) 0.482122(12) 0.02435(6) Uani d . 1 A .
P P1 0.08444(4) 0.21236(4) 0.56213(4) 0.02565(16) Uani d D 1 . .
P P2 -0.04231(4) 0.28693(4) 0.60477(4) 0.02460(16) Uani d . 1 A .
Cl Cl1 0.04979(5) 0.24648(5) 0.35578(4) 0.03729(18) Uani d . 1 . .
Cl Cl2 -0.11120(4) 0.32869(5) 0.42864(5) 0.04003(19) Uani d . 1 . .
C C1 0.1820(3) 0.2426(6) 0.5586(6) 0.0332(16) Uani d PDU 0.58(2) A 1
C C2 0.2345(4) 0.2155(5) 0.6137(5) 0.0372(16) Uani d PDU 0.58(2) A 1
C C3 0.3084(4) 0.2406(6) 0.6049(7) 0.048(2) Uani d PDU 0.58(2) A 1
H H3 0.3456 0.2234 0.6416 0.058 Uiso calc PR 0.58(2) A 1
C C4 0.3277(5) 0.2894(8) 0.5444(7) 0.053(2) Uani d PDU 0.58(2) A 1
H H4 0.3786 0.3046 0.5392 0.063 Uiso calc PR 0.58(2) A 1
C C5 0.2770(6) 0.3175(7) 0.4908(6) 0.052(2) Uani d PDU 0.58(2) A 1
H H5 0.2918 0.3526 0.4498 0.063 Uiso calc PR 0.58(2) A 1
C C6 0.2030(5) 0.2932(7) 0.4977(7) 0.0425(19) Uani d PDU 0.58(2) A 1
H H6 0.1666 0.3113 0.4607 0.051 Uiso calc PR 0.58(2) A 1
C C7 0.2183(4) 0.1629(5) 0.6826(5) 0.0378(18) Uani d PDU 0.58(2) A 1
H H7A 0.1811 0.1886 0.7164 0.057 Uiso calc PR 0.58(2) A 1
H H7B 0.2644 0.1538 0.7129 0.057 Uiso calc PR 0.58(2) A 1
H H7C 0.1987 0.1117 0.6637 0.057 Uiso calc PR 0.58(2) A 1
C C1B 0.1795(4) 0.2485(8) 0.5497(8) 0.033(2) Uani d PDU 0.42(2) A 2
C C2B 0.2402(6) 0.2222(7) 0.5947(8) 0.039(2) Uani d PDU 0.42(2) A 2
C C3B 0.3100(6) 0.2564(7) 0.5810(9) 0.045(2) Uani d PDU 0.42(2) A 2
H H3B 0.3523 0.2395 0.6110 0.054 Uiso calc PR 0.42(2) A 2
C C4B 0.3181(7) 0.3139(9) 0.5247(9) 0.048(2) Uani d PDU 0.42(2) A 2
H H4B 0.3663 0.3359 0.5158 0.057 Uiso calc PR 0.42(2) A 2
C C5B 0.2591(7) 0.3407(8) 0.4811(8) 0.042(2) Uani d PDU 0.42(2) A 2
H H5B 0.2658 0.3815 0.4429 0.050 Uiso calc PR 0.42(2) A 2
C C6B 0.1889(7) 0.3078(9) 0.4931(9) 0.036(2) Uani d PDU 0.42(2) A 2
H H6B 0.1473 0.3258 0.4627 0.043 Uiso calc PR 0.42(2) A 2
C C7B 0.2347(6) 0.1602(8) 0.6572(9) 0.049(2) Uani d PDU 0.42(2) A 2
H H7D 0.2828 0.1556 0.6850 0.074 Uiso calc PR 0.42(2) A 2
H H7E 0.2219 0.1088 0.6331 0.074 Uiso calc PR 0.42(2) A 2
H H7F 0.1958 0.1753 0.6948 0.074 Uiso calc PR 0.42(2) A 2
C C8 0.07714(16) 0.10450(18) 0.57255(18) 0.0312(7) Uani d . 1 A .
C C9 0.10714(17) 0.05362(19) 0.51544(19) 0.0355(7) Uani d . 1 . .
C C10 0.0951(2) -0.0281(2) 0.5250(2) 0.0457(9) Uani d . 1 A .
H H10 0.1140 -0.0638 0.4864 0.055 Uiso calc R 1 . .
C C11 0.0573(2) -0.0584(2) 0.5875(3) 0.0521(10) Uani d . 1 . .
H H11 0.0499 -0.1144 0.5916 0.063 Uiso calc R 1 A .
C C12 0.0297(2) -0.0090(2) 0.6445(2) 0.0502(9) Uani d . 1 A .
H H12 0.0042 -0.0302 0.6887 0.060 Uiso calc R 1 . .
C C13 0.03945(19) 0.07127(18) 0.6368(2) 0.0405(8) Uani d . 1 . .
H H13 0.0200 0.1057 0.6762 0.049 Uiso calc R 1 A .
C C14 0.1503(2) 0.0829(2) 0.4460(2) 0.0465(9) Uani d . 1 A .
H H14A 0.1231 0.1269 0.4208 0.070 Uiso calc R 1 . .
H H14B 0.1565 0.0393 0.4081 0.070 Uiso calc R 1 . .
H H14C 0.1996 0.1016 0.4637 0.070 Uiso calc R 1 . .
C C15 0.04670(16) 0.26069(16) 0.65182(16) 0.0273(6) Uani d . 1 A .
H H15A 0.0409 0.2231 0.6965 0.033 Uiso calc R 1 . .
H H15B 0.0760 0.3080 0.6686 0.033 Uiso calc R 1 . .
C C16 -0.11518(16) 0.22124(17) 0.63808(17) 0.0270(6) Uani d . 1 . .
C C17 -0.17584(18) 0.2076(2) 0.58852(19) 0.0377(7) Uani d . 1 A .
H H17 -0.1784 0.2327 0.5383 0.045 Uiso calc R 1 . .
C C18 -0.2327(2) 0.1573(2) 0.6124(2) 0.0505(10) Uani d . 1 . .
H H18 -0.2753 0.1496 0.5794 0.061 Uiso calc R 1 A .
C C19 -0.2277(2) 0.1185(2) 0.6839(2) 0.0477(9) Uani d . 1 A .
H H19 -0.2660 0.0826 0.6992 0.057 Uiso calc R 1 . .
C C20 -0.1676(2) 0.1314(2) 0.7332(2) 0.0430(8) Uani d . 1 . .
H H20 -0.1646 0.1042 0.7823 0.052 Uiso calc R 1 A .
C C21 -0.11141(18) 0.1838(2) 0.71164(18) 0.0356(7) Uani d . 1 A .
H H21 -0.0707 0.1942 0.7466 0.043 Uiso calc R 1 . .
C C22 -0.06719(17) 0.38759(18) 0.63035(17) 0.0294(6) Uani d . 1 . .
C C23 -0.0217(2) 0.4501(2) 0.6063(2) 0.0433(8) Uani d . 1 A .
H H23 0.0230 0.4393 0.5783 0.052 Uiso calc R 1 . .
C C24 -0.0414(2) 0.5281(2) 0.6231(2) 0.0510(9) Uani d . 1 . .
H H24 -0.0095 0.5706 0.6077 0.061 Uiso calc R 1 A .
C C25 -0.1066(2) 0.5444(2) 0.6616(2) 0.0505(9) Uani d . 1 A .
H H25 -0.1205 0.5982 0.6717 0.061 Uiso calc R 1 . .
C C26 -0.1520(2) 0.4832(2) 0.6855(3) 0.0575(11) Uani d . 1 . .
H H26 -0.1971 0.4949 0.7125 0.069 Uiso calc R 1 A .
C C27 -0.1326(2) 0.4046(2) 0.6708(2) 0.0460(9) Uani d . 1 A .
H H27 -0.1639 0.3625 0.6884 0.055 Uiso calc R 1 . .
Pd Pd2 0.488381(12) 0.480723(13) 0.266672(13) 0.02681(7) Uani d . 1 B .
P P3 0.55839(4) 0.58234(4) 0.21988(4) 0.02569(16) Uani d . 1 B .
P P4 0.42890(4) 0.59234(5) 0.29718(4) 0.02862(17) Uani d D 1 . .
Cl Cl3 0.56527(5) 0.37017(5) 0.23698(5) 0.0431(2) Uani d . 1 . .
Cl Cl4 0.39319(5) 0.39998(6) 0.31809(6) 0.0586(3) Uani d . 1 . .
C C28 0.54532(16) 0.60223(19) 0.11524(18) 0.0347(7) Uani d . 1 . .
C C29 0.58273(19) 0.5576(2) 0.0591(2) 0.0418(8) Uani d . 1 B .
C C30 0.5684(2) 0.5757(2) -0.0217(2) 0.0530(10) Uani d . 1 . .
H H30 0.5937 0.5467 -0.0616 0.064 Uiso calc R 1 B .
C C31 0.5194(3) 0.6337(3) -0.0426(2) 0.0617(12) Uani d . 1 B .
H H31 0.5105 0.6440 -0.0970 0.074 Uiso calc R 1 . .
C C32 0.4827(2) 0.6775(3) 0.0124(2) 0.0603(11) Uani d . 1 . .
H H32 0.4485 0.7181 -0.0031 0.072 Uiso calc R 1 B .
C C33 0.4957(2) 0.6623(2) 0.08936(19) 0.0497(9) Uani d . 1 B .
H H33 0.4703 0.6934 0.1277 0.060 Uiso calc R 1 . .
C C34 0.6361(2) 0.4946(2) 0.0783(2) 0.0529(10) Uani d . 1 . .
H H34A 0.6162 0.4615 0.1209 0.079 Uiso calc R 1 B .
H H34B 0.6835 0.5186 0.0955 0.079 Uiso calc R 1 . .
H H34C 0.6445 0.4615 0.0316 0.079 Uiso calc R 1 . .
C C35 0.65584(16) 0.58542(18) 0.25143(18) 0.0307(7) Uani d . 1 . .
C C36 0.70975(19) 0.6366(2) 0.2212(2) 0.0391(8) Uani d . 1 B .
C C37 0.78383(19) 0.6289(2) 0.2510(2) 0.0480(9) Uani d . 1 . .
H H37 0.8226 0.6612 0.2301 0.058 Uiso calc R 1 B .
C C38 0.7998(2) 0.5756(2) 0.3093(2) 0.0524(10) Uani d . 1 B .
H H38 0.8499 0.5714 0.3279 0.063 Uiso calc R 1 . .
C C39 0.7466(2) 0.5281(2) 0.3418(2) 0.0503(9) Uani d . 1 . .
H H39 0.7588 0.4929 0.3840 0.060 Uiso calc R 1 B .
C C40 0.67476(18) 0.5321(2) 0.3125(2) 0.0386(7) Uani d . 1 B .
H H40 0.6373 0.4983 0.3338 0.046 Uiso calc R 1 . .
C C41 0.6961(2) 0.6991(3) 0.1625(3) 0.0609(11) Uani d . 1 . .
H H41A 0.6526 0.7309 0.1781 0.091 Uiso calc R 1 B .
H H41B 0.6863 0.6745 0.1109 0.091 Uiso calc R 1 . .
H H41C 0.7401 0.7337 0.1591 0.091 Uiso calc R 1 . .
C C42 0.50777(17) 0.65964(18) 0.27665(17) 0.0318(7) Uani d . 1 B .
H H42A 0.5349 0.6768 0.3249 0.038 Uiso calc R 1 . .
H H42B 0.4933 0.7065 0.2443 0.038 Uiso calc R 1 . .
C C43 0.4046(2) 0.60883(11) 0.3993(2) 0.0342(9) Uani d PDU 0.838(9) B 1
C C44 0.3333(3) 0.6318(3) 0.4212(2) 0.0477(12) Uani d PDU 0.838(9) B 1
H H44 0.2956 0.6395 0.3821 0.057 Uiso calc PR 0.838(9) B 1
C C45 0.3168(3) 0.6437(3) 0.5005(3) 0.0557(15) Uani d PDU 0.838(9) B 1
H H45 0.2678 0.6588 0.5158 0.067 Uiso calc PR 0.838(9) B 1
C C46 0.3716(3) 0.6337(2) 0.5561(2) 0.0484(13) Uani d PDU 0.838(9) B 1
H H46 0.3606 0.6430 0.6101 0.058 Uiso calc PR 0.838(9) B 1
C C47 0.4423(3) 0.6103(3) 0.5352(2) 0.0474(12) Uani d PDU 0.838(9) B 1
H H47 0.4797 0.6032 0.5748 0.057 Uiso calc PR 0.838(9) B 1
C C48 0.4594(3) 0.5970(3) 0.4567(3) 0.0421(10) Uani d PDU 0.838(9) B 1
H H48 0.5081 0.5801 0.4423 0.050 Uiso calc PR 0.838(9) B 1
C C43B 0.3923(12) 0.6025(5) 0.3961(7) 0.041(3) Uani d PDU 0.162(9) B 2
C C44B 0.3159(11) 0.5970(13) 0.4095(9) 0.043(3) Uani d PDU 0.162(9) B 2
H H44B 0.2826 0.5878 0.3665 0.052 Uiso calc PR 0.162(9) B 2
C C45B 0.2882(11) 0.6049(15) 0.4854(10) 0.050(3) Uani d PDU 0.162(9) B 2
H H45B 0.2359 0.6010 0.4944 0.060 Uiso calc PR 0.162(9) B 2
C C46B 0.3361(14) 0.6182(11) 0.5473(10) 0.050(3) Uani d PDU 0.162(9) B 2
H H46B 0.3169 0.6237 0.5991 0.060 Uiso calc PR 0.162(9) B 2
C C47B 0.4113(14) 0.6237(13) 0.5349(10) 0.047(3) Uani d PDU 0.162(9) B 2
H H47B 0.4441 0.6330 0.5783 0.057 Uiso calc PR 0.162(9) B 2
C C48B 0.4406(12) 0.6158(12) 0.4593(11) 0.044(3) Uani d PDU 0.162(9) B 2
H H48B 0.4930 0.6195 0.4512 0.052 Uiso calc PR 0.162(9) B 2
C C49 0.35162(16) 0.61621(19) 0.23292(17) 0.0313(7) Uani d . 1 B .
C C50 0.32022(19) 0.5565(2) 0.1869(2) 0.0418(8) Uani d . 1 . .
H H50 0.3380 0.5032 0.1912 0.050 Uiso calc R 1 B .
C C51 0.2627(2) 0.5748(2) 0.1346(2) 0.0537(10) Uani d . 1 B .
H H51 0.2412 0.5343 0.1024 0.064 Uiso calc R 1 . .
C C52 0.2368(2) 0.6517(3) 0.1295(2) 0.0527(10) Uani d . 1 . .
H H52 0.1971 0.6638 0.0939 0.063 Uiso calc R 1 B .
C C53 0.2674(2) 0.7115(2) 0.1749(2) 0.0465(9) Uani d . 1 B .
H H53 0.2489 0.7645 0.1705 0.056 Uiso calc R 1 . .
C C54 0.32488(19) 0.6945(2) 0.2270(2) 0.0424(8) Uani d . 1 . .
H H54 0.3462 0.7356 0.2585 0.051 Uiso calc R 1 B .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 Pd1 P1 . . 73.75(3) ?
P2 Pd1 Cl2 . . 92.04(3) ?
P1 Pd1 Cl2 . . 165.68(3) ?
P2 Pd1 Cl1 . . 174.57(3) ?
P1 Pd1 Cl1 . . 101.39(3) ?
Cl2 Pd1 Cl1 . . 92.88(3) ?
C1B P1 C8 . . 114.2(5) ?
C1 P1 C8 . . 110.4(4) ?
C1B P1 C15 . . 107.2(5) ?
C1 P1 C15 . . 105.1(4) ?
C8 P1 C15 . . 109.11(14) ?
C1B P1 Pd1 . . 116.1(4) ?
C1 P1 Pd1 . . 121.9(3) ?
C8 P1 Pd1 . . 114.40(9) ?
C15 P1 Pd1 . . 93.27(9) ?
C1B P1 P2 . . 131.8(5) ?
C1 P1 P2 . . 133.6(3) ?
C8 P1 P2 . . 111.94(10) ?
Pd1 P1 P2 . . 52.36(2) ?
C22 P2 C16 . . 108.49(14) ?
C22 P2 C15 . . 109.67(13) ?
C16 P2 C15 . . 110.24(14) ?
C22 P2 Pd1 . . 116.29(10) ?
C16 P2 Pd1 . . 115.86(9) ?
C15 P2 Pd1 . . 95.48(9) ?
C22 P2 P1 . . 135.28(10) ?
C16 P2 P1 . . 114.41(10) ?
Pd1 P2 P1 . . 53.89(2) ?
C6 C1 C2 . . 120.8(5) ?
C6 C1 P1 . . 117.3(6) ?
C2 C1 P1 . . 121.9(6) ?
C1 C2 C3 . . 117.6(6) ?
C1 C2 C7 . . 125.6(6) ?
C3 C2 C7 . . 116.8(6) ?
C4 C3 C2 . . 120.5(7) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
C3 C4 C5 . . 122.7(6) ?
C3 C4 H4 . . 118.6 ?
C5 C4 H4 . . 118.6 ?
C4 C5 C6 . . 118.2(7) ?
C4 C5 H5 . . 120.9 ?
C6 C5 H5 . . 120.9 ?
C1 C6 C5 . . 120.2(7) ?
C1 C6 H6 . . 119.9 ?
C5 C6 H6 . . 119.9 ?
C6B C1B C2B . . 120.3(7) ?
C6B C1B P1 . . 115.9(8) ?
C2B C1B P1 . . 123.8(7) ?
C1B C2B C3B . . 118.3(8) ?
C1B C2B C7B . . 123.7(8) ?
C3B C2B C7B . . 118.0(8) ?
C4B C3B C2B . . 120.4(8) ?
C4B C3B H3B . . 119.8 ?
C2B C3B H3B . . 119.8 ?
C5B C4B C3B . . 121.8(8) ?
C5B C4B H4B . . 119.1 ?
C3B C4B H4B . . 119.1 ?
C4B C5B C6B . . 119.2(8) ?
C4B C5B H5B . . 120.4 ?
C6B C5B H5B . . 120.4 ?
C5B C6B C1B . . 120.0(8) ?
C5B C6B H6B . . 120.0 ?
C1B C6B H6B . . 120.0 ?
C2B C7B H7D . . 109.5 ?
C2B C7B H7E . . 109.5 ?
H7D C7B H7E . . 109.5 ?
C2B C7B H7F . . 109.5 ?
H7D C7B H7F . . 109.5 ?
H7E C7B H7F . . 109.5 ?
C13 C8 C9 . . 119.0(3) ?
C13 C8 P1 . . 120.4(2) ?
C9 C8 P1 . . 120.6(2) ?
C10 C9 C8 . . 117.2(3) ?
C10 C9 C14 . . 119.6(3) ?
C8 C9 C14 . . 123.2(3) ?
C11 C10 C9 . . 122.3(4) ?
C11 C10 H10 . . 118.8 ?
C9 C10 H10 . . 118.8 ?
C10 C11 C12 . . 120.5(3) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C13 C12 C11 . . 118.9(4) ?
C13 C12 H12 . . 120.5 ?
C11 C12 H12 . . 120.5 ?
C12 C13 C8 . . 122.0(3) ?
C12 C13 H13 . . 119.0 ?
C8 C13 H13 . . 119.0 ?
C9 C14 H14A . . 109.5 ?
C9 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C9 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
P2 C15 P1 . . 93.95(13) ?
P2 C15 H15A . . 112.9 ?
P1 C15 H15A . . 112.9 ?
P2 C15 H15B . . 112.9 ?
P1 C15 H15B . . 112.9 ?
H15A C15 H15B . . 110.4 ?
C17 C16 C21 . . 119.9(3) ?
C17 C16 P2 . . 118.4(2) ?
C21 C16 P2 . . 121.6(2) ?
C18 C17 C16 . . 119.8(3) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C19 C18 C17 . . 120.1(3) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C20 C19 C18 . . 120.5(3) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
C19 C20 C21 . . 120.3(3) ?
C19 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
C20 C21 C16 . . 119.3(3) ?
C20 C21 H21 . . 120.3 ?
C16 C21 H21 . . 120.3 ?
C23 C22 C27 . . 119.1(3) ?
C23 C22 P2 . . 119.4(2) ?
C27 C22 P2 . . 121.5(2) ?
C24 C23 C22 . . 120.1(3) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C25 C24 C23 . . 120.4(3) ?
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C24 C25 C26 . . 120.0(3) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C25 C26 C27 . . 120.6(4) ?
C25 C26 H26 . . 119.7 ?
C27 C26 H26 . . 119.7 ?
C26 C27 C22 . . 119.7(3) ?
C26 C27 H27 . . 120.1 ?
C22 C27 H27 . . 120.1 ?
P4 Pd2 P3 . . 73.37(3) ?
P4 Pd2 Cl4 . . 92.83(4) ?
P3 Pd2 Cl4 . . 165.80(4) ?
P4 Pd2 Cl3 . . 173.13(3) ?
P3 Pd2 Cl3 . . 101.03(3) ?
Cl4 Pd2 Cl3 . . 92.96(4) ?
C28 P3 C35 . . 113.40(14) ?
C28 P3 C42 . . 108.57(15) ?
C35 P3 C42 . . 107.34(13) ?
C28 P3 Pd2 . . 114.39(10) ?
C35 P3 Pd2 . . 116.74(11) ?
C42 P3 Pd2 . . 94.05(10) ?
C28 P3 P4 . . 111.16(10) ?
C35 P3 P4 . . 133.25(10) ?
Pd2 P3 P4 . . 52.53(2) ?
C49 P4 C43 . . 110.86(16) ?
C49 P4 C43B . . 104.9(7) ?
C49 P4 C42 . . 109.60(14) ?
C43 P4 C42 . . 106.10(13) ?
C43B P4 C42 . . 113.6(6) ?
C49 P4 Pd2 . . 114.51(11) ?
C43 P4 Pd2 . . 118.15(10) ?
C43B P4 Pd2 . . 118.2(3) ?
C42 P4 Pd2 . . 95.94(10) ?
C49 P4 P3 . . 112.43(10) ?
C43 P4 P3 . . 133.92(13) ?
C43B P4 P3 . . 141.2(7) ?
Pd2 P4 P3 . . 54.10(2) ?
C29 C28 C33 . . 118.6(3) ?
C29 C28 P3 . . 120.7(3) ?
C33 C28 P3 . . 120.7(3) ?
C28 C29 C30 . . 117.4(3) ?
C28 C29 C34 . . 123.7(3) ?
C30 C29 C34 . . 118.8(3) ?
C31 C30 C29 . . 121.1(4) ?
C31 C30 H30 . . 119.4 ?
C29 C30 H30 . . 119.4 ?
C30 C31 C32 . . 121.5(4) ?
C30 C31 H31 . . 119.2 ?
C32 C31 H31 . . 119.2 ?
C33 C32 C31 . . 118.8(4) ?
C33 C32 H32 . . 120.6 ?
C31 C32 H32 . . 120.6 ?
C32 C33 C28 . . 122.6(4) ?
C32 C33 H33 . . 118.7 ?
C28 C33 H33 . . 118.7 ?
C29 C34 H34A . . 109.5 ?
C29 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C29 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 C40 . . 120.0(3) ?
C36 C35 P3 . . 125.0(3) ?
C40 C35 P3 . . 115.0(2) ?
C35 C36 C37 . . 117.3(3) ?
C35 C36 C41 . . 125.4(3) ?
C37 C36 C41 . . 117.2(3) ?
C38 C37 C36 . . 120.5(3) ?
C38 C37 H37 . . 119.7 ?
C36 C37 H37 . . 119.7 ?
C37 C38 C39 . . 122.4(4) ?
C37 C38 H38 . . 118.8 ?
C39 C38 H38 . . 118.8 ?
C38 C39 C40 . . 118.6(4) ?
C38 C39 H39 . . 120.7 ?
C40 C39 H39 . . 120.7 ?
C39 C40 C35 . . 121.0(3) ?
C39 C40 H40 . . 119.5 ?
C35 C40 H40 . . 119.5 ?
C36 C41 H41A . . 109.5 ?
C36 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C36 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
P4 C42 P3 . . 92.73(14) ?
P4 C42 H42A . . 113.2 ?
P3 C42 H42A . . 113.2 ?
P4 C42 H42B . . 113.2 ?
P3 C42 H42B . . 113.2 ?
H42A C42 H42B . . 110.5 ?
C44 C43 C48 . . 119.8(3) ?
C44 C43 P4 . . 121.9(3) ?
C48 C43 P4 . . 118.3(3) ?
C43 C44 C45 . . 120.1(4) ?
C43 C44 H44 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
C46 C45 C44 . . 119.5(4) ?
C46 C45 H45 . . 120.2 ?
C44 C45 H45 . . 120.2 ?
C45 C46 C47 . . 121.0(4) ?
C45 C46 H46 . . 119.5 ?
C47 C46 H46 . . 119.5 ?
C46 C47 C48 . . 120.3(4) ?
C46 C47 H47 . . 119.9 ?
C48 C47 H47 . . 119.9 ?
C47 C48 C43 . . 119.3(4) ?
C47 C48 H48 . . 120.3 ?
C43 C48 H48 . . 120.3 ?
C44B C43B C48B . . 119.4(10) ?
C44B C43B P4 . . 120.5(12) ?
C48B C43B P4 . . 120.1(13) ?
C43B C44B C45B . . 120.3(11) ?
C43B C44B H44B . . 119.9 ?
C45B C44B H44B . . 119.9 ?
C46B C45B C44B . . 120.0(11) ?
C46B C45B H45B . . 120.0 ?
C44B C45B H45B . . 120.0 ?
C45B C46B C47B . . 120.4(12) ?
C45B C46B H46B . . 119.8 ?
C47B C46B H46B . . 119.8 ?
C46B C47B C48B . . 120.8(12) ?
C46B C47B H47B . . 119.6 ?
C48B C47B H47B . . 119.6 ?
C43B C48B C47B . . 119.3(11) ?
C43B C48B H48B . . 120.4 ?
C47B C48B H48B . . 120.4 ?
C50 C49 C54 . . 120.0(3) ?
C50 C49 P4 . . 119.1(3) ?
C54 C49 P4 . . 120.8(3) ?
C49 C50 C51 . . 119.6(3) ?
C49 C50 H50 . . 120.2 ?
C51 C50 H50 . . 120.2 ?
C52 C51 C50 . . 119.8(4) ?
C52 C51 H51 . . 120.1 ?
C50 C51 H51 . . 120.1 ?
C51 C52 C53 . . 121.2(3) ?
C51 C52 H52 . . 119.4 ?
C53 C52 H52 . . 119.4 ?
C52 C53 C54 . . 119.9(3) ?
C52 C53 H53 . . 120.1 ?
C54 C53 H53 . . 120.1 ?
C53 C54 C49 . . 119.5(3) ?
C53 C54 H54 . . 120.3 ?
C49 C54 H54 . . 120.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 P2 . 2.2197(7) ?
Pd1 P1 . 2.2646(8) ?
Pd1 Cl2 . 2.3564(8) ?
Pd1 Cl1 . 2.3758(7) ?
P1 C1B . 1.817(6) ?
P1 C1 . 1.818(5) ?
P1 C8 . 1.821(3) ?
P1 C15 . 1.853(3) ?
P1 P2 . 2.6912(11) ?
P2 C22 . 1.798(3) ?
P2 C16 . 1.800(3) ?
P2 C15 . 1.828(3) ?
C1 C6 . 1.389(7) ?
C1 C2 . 1.394(7) ?
C2 C3 . 1.395(7) ?
C2 C7 . 1.493(7) ?
C3 C4 . 1.359(9) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.360(9) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.390(7) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C1B C6B . 1.392(8) ?
C1B C2B . 1.394(8) ?
C2B C3B . 1.395(8) ?
C2B C7B . 1.488(9) ?
C3B C4B . 1.364(10) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.360(10) ?
C4B H4B . 0.9500 ?
C5B C6B . 1.386(8) ?
C5B H5B . 0.9500 ?
C6B H6B . 0.9500 ?
C7B H7D . 0.9800 ?
C7B H7E . 0.9800 ?
C7B H7F . 0.9800 ?
C8 C13 . 1.399(4) ?
C8 C9 . 1.400(4) ?
C9 C10 . 1.396(5) ?
C9 C14 . 1.494(5) ?
C10 C11 . 1.359(6) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.366(6) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.362(5) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.385(4) ?
C16 C21 . 1.396(4) ?
C17 C18 . 1.383(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.378(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.371(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.386(4) ?
C20 H20 . 0.9500 ?
C21 H21 . 0.9500 ?
C22 C23 . 1.389(4) ?
C22 C27 . 1.390(4) ?
C23 C24 . 1.383(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.367(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.371(5) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.385(5) ?
C26 H26 . 0.9500 ?
C27 H27 . 0.9500 ?
Pd2 P4 . 2.2146(8) ?
Pd2 P3 . 2.2604(8) ?
Pd2 Cl4 . 2.3469(9) ?
Pd2 Cl3 . 2.3632(8) ?
P3 C28 . 1.817(3) ?
P3 C35 . 1.819(3) ?
P3 C42 . 1.853(3) ?
P3 P4 . 2.6738(10) ?
P4 C49 . 1.797(3) ?
P4 C43 . 1.808(4) ?
P4 C43B . 1.812(9) ?
P4 C42 . 1.841(3) ?
C28 C29 . 1.386(5) ?
C28 C33 . 1.410(5) ?
C29 C30 . 1.423(5) ?
C29 C34 . 1.457(5) ?
C30 C31 . 1.353(6) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.360(6) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.346(5) ?
C32 H32 . 0.9500 ?
C33 H33 . 0.9500 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C36 . 1.391(4) ?
C35 C40 . 1.406(5) ?
C36 C37 . 1.420(5) ?
C36 C41 . 1.463(5) ?
C37 C38 . 1.359(6) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.360(6) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.375(5) ?
C39 H39 . 0.9500 ?
C40 H40 . 0.9500 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
C43 C44 . 1.385(5) ?
C43 C48 . 1.390(5) ?
C44 C45 . 1.392(5) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.364(5) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.373(5) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.385(5) ?
C47 H47 . 0.9500 ?
C48 H48 . 0.9500 ?
C43B C44B . 1.388(8) ?
C43B C48B . 1.388(8) ?
C44B C45B . 1.389(9) ?
C44B H44B . 0.9500 ?
C45B C46B . 1.366(9) ?
C45B H45B . 0.9500 ?
C46B C47B . 1.366(9) ?
C46B H46B . 0.9500 ?
C47B C48B . 1.392(9) ?
C47B H47B . 0.9500 ?
C48B H48B . 0.9500 ?
C49 C50 . 1.384(5) ?
C49 C54 . 1.400(5) ?
C50 C51 . 1.387(5) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.370(6) ?
C51 H51 . 0.9500 ?
C52 C53 . 1.375(5) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.379(5) ?
C53 H53 . 0.9500 ?
C54 H54 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C14 H14A Cl1 . 0.98 2.63 3.612(4) 178.9
C34 H34A Cl3 . 0.98 2.66 3.637(4) 178.7
