#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2223365.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-\k^2^<i>P</i>,<i>P</i>'}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_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-
\k^2^<i>P</i>,<i>P</i>'}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 \f and \w 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/[\s^2^(Fo^2^)+(0.0262P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/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)
_[local]_cod_data_source_file    ez2183.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P2(1)/c  '
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd1 0.02804(12) 0.02685(12) 0.01816(11) -0.00370(9) 0.00142(8) -0.00013(8)
P1 0.0263(4) 0.0273(4) 0.0233(4) -0.0031(3) 0.0014(3) -0.0008(3)
P2 0.0238(4) 0.0290(4) 0.0211(3) -0.0058(3) 0.0023(3) -0.0014(3)
Cl1 0.0511(5) 0.0393(4) 0.0215(3) 0.0050(4) 0.0079(3) 0.0004(3)
Cl2 0.0319(4) 0.0551(5) 0.0330(4) -0.0009(4) -0.0036(3) 0.0092(4)
C1 0.030(3) 0.033(3) 0.037(3) -0.004(3) 0.009(3) -0.009(3)
C2 0.030(3) 0.043(3) 0.039(4) 0.000(2) 0.003(2) -0.013(3)
C3 0.034(3) 0.060(4) 0.049(5) -0.002(3) 0.005(3) -0.011(3)
C4 0.036(3) 0.065(5) 0.058(5) -0.008(3) 0.007(3) -0.009(4)
C5 0.044(4) 0.058(5) 0.055(4) -0.009(4) 0.013(3) -0.001(4)
C6 0.038(3) 0.049(4) 0.041(3) -0.007(3) 0.010(3) -0.007(3)
C7 0.029(3) 0.047(3) 0.037(4) 0.005(3) -0.002(3) -0.003(3)
C1B 0.028(3) 0.038(4) 0.032(4) -0.005(3) 0.006(3) -0.012(3)
C2B 0.033(3) 0.046(4) 0.039(4) -0.002(3) 0.007(3) -0.014(3)
C3B 0.033(3) 0.057(4) 0.045(5) -0.006(3) 0.005(4) -0.010(4)
C4B 0.034(4) 0.057(5) 0.052(5) -0.011(4) 0.011(4) -0.008(4)
C5B 0.037(4) 0.042(5) 0.046(4) -0.010(4) 0.016(4) -0.009(4)
C6B 0.032(4) 0.039(4) 0.037(4) -0.005(3) 0.011(3) -0.010(3)
C7B 0.040(4) 0.059(4) 0.049(5) 0.003(4) -0.001(4) -0.010(4)
C8 0.0303(15) 0.0284(16) 0.0348(16) -0.0030(13) -0.0090(13) 0.0020(13)
C9 0.0317(16) 0.0336(17) 0.0411(18) 0.0027(13) -0.0133(14) -0.0029(14)
C10 0.045(2) 0.0321(18) 0.060(2) 0.0054(15) -0.0196(18) -0.0081(17)
C11 0.048(2) 0.0297(18) 0.079(3) -0.0077(16) -0.023(2) 0.0061(19)
C12 0.051(2) 0.042(2) 0.057(2) -0.0136(17) -0.0108(18) 0.0180(18)
C13 0.0424(19) 0.0363(18) 0.0427(19) -0.0055(15) -0.0046(15) 0.0062(15)
C14 0.054(2) 0.040(2) 0.046(2) 0.0088(17) 0.0043(17) -0.0100(16)
C15 0.0266(14) 0.0339(16) 0.0212(14) -0.0057(12) 0.0004(11) -0.0032(12)
C16 0.0267(15) 0.0286(15) 0.0257(14) -0.0070(12) 0.0053(11) -0.0037(12)
C17 0.0372(18) 0.0421(19) 0.0336(17) -0.0103(15) -0.0037(14) 0.0057(14)
C18 0.041(2) 0.062(2) 0.049(2) -0.0247(18) -0.0103(16) 0.0066(19)
C19 0.044(2) 0.053(2) 0.046(2) -0.0241(17) 0.0058(16) 0.0020(17)
C20 0.049(2) 0.048(2) 0.0314(17) -0.0174(17) 0.0065(15) 0.0052(15)
C21 0.0348(17) 0.0429(19) 0.0293(16) -0.0090(14) 0.0029(13) 0.0005(14)
C22 0.0319(16) 0.0300(16) 0.0265(15) -0.0049(13) 0.0015(12) -0.0014(12)
C23 0.0406(19) 0.0427(19) 0.047(2) -0.0079(16) 0.0139(16) 0.0009(16)
C24 0.063(2) 0.0328(19) 0.058(2) -0.0119(17) 0.0082(19) 0.0061(17)
C25 0.067(3) 0.0334(19) 0.051(2) 0.0003(18) 0.0089(19) -0.0042(16)
C26 0.058(2) 0.044(2) 0.071(3) 0.0016(18) 0.028(2) -0.013(2)
C27 0.046(2) 0.0380(19) 0.054(2) -0.0086(16) 0.0223(17) -0.0094(16)
Pd2 0.02488(12) 0.02596(12) 0.02958(12) -0.00231(9) 0.00016(9) 0.00152(9)
P3 0.0237(4) 0.0266(4) 0.0268(4) 0.0003(3) 0.0015(3) 0.0004(3)
P4 0.0222(4) 0.0352(4) 0.0285(4) 0.0032(3) 0.0007(3) -0.0015(3)
Cl3 0.0546(5) 0.0288(4) 0.0457(5) 0.0108(4) -0.0038(4) -0.0027(3)
Cl4 0.0459(5) 0.0628(6) 0.0670(6) -0.0236(5) -0.0002(4) 0.0214(5)
C28 0.0338(17) 0.0390(18) 0.0313(16) -0.0104(14) -0.0007(13) 0.0032(14)
C29 0.0385(18) 0.043(2) 0.0439(19) -0.0111(15) 0.0035(15) -0.0048(16)
C30 0.063(3) 0.059(2) 0.038(2) -0.021(2) 0.0048(18) -0.0074(18)
C31 0.073(3) 0.070(3) 0.042(2) -0.020(2) -0.011(2) 0.010(2)
C32 0.061(3) 0.063(3) 0.056(3) -0.004(2) -0.015(2) 0.017(2)
C33 0.048(2) 0.053(2) 0.048(2) 0.0004(18) -0.0037(17) 0.0134(18)
C34 0.060(2) 0.054(2) 0.045(2) -0.0025(19) 0.0065(18) -0.0048(18)
C35 0.0266(15) 0.0328(16) 0.0326(16) 0.0000(12) 0.0046(12) -0.0094(13)
C36 0.0393(18) 0.0353(18) 0.0427(19) -0.0064(14) 0.0080(15) -0.0084(15)
C37 0.0345(18) 0.049(2) 0.061(2) -0.0116(16) 0.0045(17) -0.0186(19)
C38 0.040(2) 0.049(2) 0.068(3) 0.0023(17) -0.0109(18) -0.019(2)
C39 0.050(2) 0.048(2) 0.053(2) 0.0071(18) -0.0131(18) -0.0089(18)
C40 0.0342(17) 0.0411(19) 0.0406(18) 0.0063(14) -0.0039(14) -0.0046(15)
C41 0.056(2) 0.060(3) 0.067(3) -0.016(2) -0.001(2) 0.002(2)
C42 0.0333(16) 0.0255(15) 0.0367(17) 0.0019(13) 0.0037(13) -0.0019(13)
C43 0.031(2) 0.042(2) 0.0299(18) 0.0071(16) 0.0020(15) 0.0001(16)
C44 0.035(2) 0.072(3) 0.036(2) 0.012(2) -0.0003(17) 0.002(2)
C45 0.047(3) 0.079(3) 0.042(2) 0.023(3) 0.010(2) 0.002(2)
C46 0.057(3) 0.057(3) 0.032(2) 0.014(2) 0.005(2) 0.0037(19)
C47 0.051(3) 0.055(3) 0.035(2) 0.011(2) -0.010(2) 0.0057(19)
C48 0.040(2) 0.049(2) 0.0375(19) 0.0142(19) -0.0023(17) 0.0002(19)
C43B 0.036(5) 0.054(5) 0.032(4) 0.015(5) 0.000(4) 0.002(5)
C44B 0.036(5) 0.060(6) 0.033(5) 0.014(5) 0.007(4) 0.001(5)
C45B 0.045(5) 0.069(6) 0.036(5) 0.016(5) 0.007(4) 0.005(5)
C46B 0.050(5) 0.065(6) 0.036(5) 0.020(5) 0.006(5) 0.002(5)
C47B 0.049(5) 0.057(5) 0.035(4) 0.015(5) -0.001(5) 0.002(5)
C48B 0.041(5) 0.053(5) 0.036(4) 0.014(5) 0.000(4) 0.000(5)
C49 0.0237(14) 0.0420(18) 0.0282(15) 0.0010(13) 0.0032(12) 0.0024(13)
C50 0.0366(18) 0.044(2) 0.0443(19) -0.0012(15) -0.0049(15) 0.0058(16)
C51 0.051(2) 0.057(2) 0.053(2) -0.0087(19) -0.0182(18) -0.0015(19)
C52 0.038(2) 0.066(3) 0.054(2) 0.0007(18) -0.0110(17) 0.022(2)
C53 0.0390(19) 0.048(2) 0.053(2) 0.0085(16) 0.0016(16) 0.0133(18)
C54 0.0365(18) 0.043(2) 0.048(2) 0.0033(15) -0.0014(15) 0.0033(16)
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
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_distance
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_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