#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/12/4071237.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_4071237
loop_
_publ_author_name
'Mora, Guilhem'
'Piechaczyk, Olivier'
'Le Goff, Xavier F.'
'Le Floch, Pascal'
_publ_section_title
;
 Palladium-Catalyzed Deallylation of Allyl Ethers with a Xanthene
 Phosphole Ligand. Experimental and DFT Mechanistic Studies
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2565
_journal_paper_doi               10.1021/om800051n
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety
'C50 H41 O P2 Pd, 1/2C6 H6 O, C H2 Cl2, 2(F6 P)'
_chemical_formula_sum            'C54 H46 Cl2 F6 O1.5 P3 Pd'
_chemical_formula_weight         1103.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 126.804(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.860(1)
_cell_length_b                   15.184(1)
_cell_length_c                   23.014(1)
_cell_measurement_reflns_used    10298
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     9753.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  KappaCCD
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31782
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.230
_refine_diff_density_rms         .085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         14239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0922P)²+21.1243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                10853
_reflns_number_total             14239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800051n-file005.cif
_cod_data_source_block           gm433
_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_original_sg_symbol_H-M      'C2/c     '
_cod_original_formula_sum        'C54 H46 Cl2 F6 O1.50 P3 Pd'
_cod_database_code               4071237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Pd1 Pd 0.172707(8) 0.212779(13) 0.672828(11) 0.03518(8) Uani 1 1 d . . .
P1 P 0.14201(3) 0.20742(5) 0.55009(4) 0.04149(18) Uani 1 1 d . . .
P2 P 0.19367(3) 0.07878(5) 0.73656(3) 0.03335(15) Uani 1 1 d . . .
O1 O 0.18427(8) 0.03013(13) 0.60437(10) 0.0390(4) Uani 1 1 d . . .
C1 C 0.08347(13) 0.2589(2) 0.49170(19) 0.0559(9) Uani 1 1 d . . .
C2 C 0.08843(17) 0.3327(3) 0.4633(3) 0.0782(14) Uani 1 1 d . . .
H2 H 0.0623 0.3712 0.4321 0.094 Uiso 1 1 calc R . .
C3 C 0.13585(17) 0.3493(3) 0.4834(2) 0.0736(12) Uani 1 1 d . . .
H3 H 0.1427 0.3994 0.4664 0.088 Uiso 1 1 calc R . .
C4 C 0.16967(15) 0.2894(2) 0.52774(19) 0.0539(9) Uani 1 1 d . . .
C5 C 0.03998(14) 0.2226(2) 0.4779(2) 0.0547(8) Uani 1 1 d . . .
C6 C 0.04143(13) 0.1543(3) 0.5202(2) 0.0584(9) Uani 1 1 d . . .
H6 H 0.0715 0.1317 0.5597 0.070 Uiso 1 1 calc R . .
C7 C -0.00017(15) 0.1192(3) 0.5054(2) 0.0677(10) Uani 1 1 d . . .
H7 H 0.0017 0.0723 0.5343 0.081 Uiso 1 1 calc R . .
C8 C -0.04433(16) 0.1517(3) 0.4492(3) 0.0759(12) Uani 1 1 d . . .
H8 H -0.0728 0.1280 0.4395 0.091 Uiso 1 1 calc R . .
C9 C -0.04663(17) 0.2193(3) 0.4070(3) 0.0855(16) Uani 1 1 d . . .
H9 H -0.0769 0.2421 0.3682 0.103 Uiso 1 1 calc R . .
C10 C -0.00514(16) 0.2542(3) 0.4207(3) 0.0754(13) Uani 1 1 d . . .
H10 H -0.0074 0.3003 0.3909 0.090 Uiso 1 1 calc R . .
C11 C 0.22040(14) 0.2911(2) 0.55845(18) 0.0514(8) Uani 1 1 d . . .
C12 C 0.23957(17) 0.3615(3) 0.5446(2) 0.0646(10) Uani 1 1 d . . .
H12 H 0.2195 0.4094 0.5157 0.078 Uiso 1 1 calc R . .
C13 C 0.28721(18) 0.3625(3) 0.5723(2) 0.0712(12) Uani 1 1 d . . .
H13 H 0.2996 0.4106 0.5619 0.085 Uiso 1 1 calc R . .
C14 C 0.31666(17) 0.2951(3) 0.6145(2) 0.0672(12) Uani 1 1 d . . .
H14 H 0.3496 0.2967 0.6342 0.081 Uiso 1 1 calc R . .
C15 C 0.29838(17) 0.2237(3) 0.6286(2) 0.0721(12) Uani 1 1 d . . .
H15 H 0.3186 0.1757 0.6569 0.087 Uiso 1 1 calc R . .
C16 C 0.25079(16) 0.2232(3) 0.6014(2) 0.0666(11) Uani 1 1 d . . .
H16 H 0.2387 0.1751 0.6123 0.080 Uiso 1 1 calc R . .
C17 C 0.13387(11) 0.1102(2) 0.49690(14) 0.0388(6) Uani 1 1 d . . .
C18 C 0.10489(13) 0.1141(2) 0.42082(16) 0.0519(8) Uani 1 1 d . . .
H18 H 0.0908 0.1683 0.3965 0.062 Uiso 1 1 calc R . .
C19 C 0.09701(13) 0.0391(3) 0.38158(16) 0.0538(8) Uani 1 1 d . . .
H19 H 0.0783 0.0423 0.3302 0.065 Uiso 1 1 calc R . .
C20 C 0.11598(11) -0.0410(2) 0.41585(16) 0.0460(7) Uani 1 1 d . . .
H20 H 0.1093 -0.0923 0.3877 0.055 Uiso 1 1 calc R . .
C21 C 0.14475(11) -0.0472(2) 0.49127(16) 0.0436(7) Uani 1 1 d . . .
C22 C 0.15379(10) 0.03040(19) 0.52935(14) 0.0361(5) Uani 1 1 d . . .
C23 C 0.16723(19) -0.1315(3) 0.53183(19) 0.0787(15) Uani 1 1 d . . .
C24 C 0.17338(14) -0.1258(2) 0.60356(17) 0.0518(8) Uani 1 1 d . . .
C25 C 0.17245(15) -0.1980(2) 0.6401(2) 0.0593(10) Uani 1 1 d . . .
H25 H 0.1662 -0.2549 0.6191 0.071 Uiso 1 1 calc R . .
C26 C 0.18047(13) -0.1886(2) 0.7065(2) 0.0533(8) Uani 1 1 d . . .
H26 H 0.1808 -0.2392 0.7311 0.064 Uiso 1 1 calc R . .
C27 C 0.18806(11) -0.1059(2) 0.73730(17) 0.0442(6) Uani 1 1 d . . .
H27 H 0.1936 -0.0998 0.7828 0.053 Uiso 1 1 calc R . .
C28 C 0.18755(10) -0.03141(18) 0.70092(14) 0.0360(5) Uani 1 1 d . . .
C29 C 0.18166(11) -0.04389(18) 0.63596(14) 0.0385(6) Uani 1 1 d . . .
C30 C 0.1363(4) -0.2105(3) 0.4877(3) 0.178(5) Uani 1 1 d . . .
H30A H 0.1047 -0.2046 0.4775 0.268 Uiso 1 1 calc R . .
H30B H 0.1517 -0.2646 0.5153 0.268 Uiso 1 1 calc R . .
H30C H 0.1324 -0.2129 0.4419 0.268 Uiso 1 1 calc R . .
C31 C 0.2171(3) -0.1399(6) 0.5497(3) 0.160(4) Uani 1 1 d . . .
H31A H 0.2140 -0.1436 0.5045 0.240 Uiso 1 1 calc R . .
H31B H 0.2328 -0.1932 0.5785 0.240 Uiso 1 1 calc R . .
H31C H 0.2364 -0.0882 0.5774 0.240 Uiso 1 1 calc R . .
C32 C 0.16524(12) 0.0751(2) 0.78174(15) 0.0428(6) Uani 1 1 d . . .
C33 C 0.20019(14) 0.0838(3) 0.85380(18) 0.0565(9) Uani 1 1 d . . .
H33 H 0.1930 0.0892 0.8875 0.068 Uiso 1 1 calc R . .
C34 C 0.24868(13) 0.0844(2) 0.87681(16) 0.0530(8) Uani 1 1 d . . .
H34 H 0.2755 0.0886 0.9264 0.064 Uiso 1 1 calc R . .
C35 C 0.25345(11) 0.07865(19) 0.82262(15) 0.0409(6) Uani 1 1 d . . .
C36 C 0.11321(12) 0.0765(2) 0.74564(16) 0.0464(7) Uani 1 1 d . . .
C37 C 0.08357(14) 0.0085(3) 0.70019(19) 0.0585(9) Uani 1 1 d . . .
H37 H 0.0963 -0.0385 0.6893 0.070 Uiso 1 1 calc R . .
C38 C 0.03503(15) 0.0098(3) 0.6706(2) 0.0682(11) Uani 1 1 d . . .
H38 H 0.0150 -0.0375 0.6407 0.082 Uiso 1 1 calc R . .
C39 C 0.01599(15) 0.0781(3) 0.6842(2) 0.0666(11) Uani 1 1 d . . .
H39 H -0.0172 0.0786 0.6634 0.080 Uiso 1 1 calc R . .
C40 C 0.04521(16) 0.1463(3) 0.7283(2) 0.0653(10) Uani 1 1 d . . .
H40 H 0.0319 0.1938 0.7378 0.078 Uiso 1 1 calc R . .
C41 C 0.09341(14) 0.1467(3) 0.7588(2) 0.0540(8) Uani 1 1 d . . .
H41 H 0.1131 0.1944 0.7886 0.065 Uiso 1 1 calc R . .
C42 C 0.29784(11) 0.07302(18) 0.82908(17) 0.0434(7) Uani 1 1 d . . .
C43 C 0.29714(13) 0.0688(2) 0.7682(2) 0.0502(7) Uani 1 1 d . . .
H43 H 0.2672 0.0709 0.7214 0.060 Uiso 1 1 calc R . .
C44 C 0.33885(15) 0.0617(2) 0.7735(3) 0.0645(10) Uani 1 1 d . . .
H44 H 0.3372 0.0576 0.7308 0.077 Uiso 1 1 calc R . .
C45 C 0.38243(16) 0.0607(3) 0.8403(3) 0.0766(14) Uani 1 1 d . . .
H45 H 0.4111 0.0569 0.8442 0.092 Uiso 1 1 calc R . .
C46 C 0.38445(13) 0.0652(2) 0.9026(3) 0.0771(15) Uani 1 1 d . . .
H46 H 0.4147 0.0650 0.9490 0.092 Uiso 1 1 calc R . .
C47 C 0.34285(12) 0.0701(2) 0.8980(2) 0.0583(10) Uani 1 1 d . . .
H47 H 0.3447 0.0714 0.9409 0.070 Uiso 1 1 calc R . .
C48 C 0.19728(19) 0.2814(3) 0.7720(2) 0.0684(12) Uani 1 1 d . . .
H48A H 0.1841 0.2610 0.7977 0.082 Uiso 1 1 calc R . .
H48B H 0.2318 0.2958 0.8050 0.082 Uiso 1 1 calc R . .
C49 C 0.1702(3) 0.3348(3) 0.7171(3) 0.109(2) Uani 1 1 d . . .
H49 H 0.1476 0.3659 0.7197 0.131 Uiso 1 1 calc R . .
C50 C 0.1676(2) 0.3541(3) 0.6608(3) 0.0804(14) Uani 1 1 d . . .
H50A H 0.1957 0.3846 0.6694 0.096 Uiso 1 1 calc R . .
H50B H 0.1366 0.3778 0.6189 0.096 Uiso 1 1 calc R . .
P3 P 0.13090(6) 0.41554(8) 0.86503(6) 0.0824(4) Uani 1 1 d . . .
F1 F 0.1185(2) 0.4108(4) 0.7880(3) 0.182(2) Uani 1 1 d . . .
F2 F 0.0915(2) 0.4878(4) 0.8371(4) 0.219(3) Uani 1 1 d . . .
F3 F 0.1661(3) 0.4895(3) 0.8870(3) 0.191(3) Uani 1 1 d . . .
F4 F 0.16687(17) 0.3343(3) 0.8877(3) 0.1574(18) Uani 1 1 d . . .
F5 F 0.08964(15) 0.3423(3) 0.8381(2) 0.1224(12) Uani 1 1 d . . .
F6 F 0.1428(2) 0.4175(3) 0.9406(2) 0.168(2) Uani 1 1 d . . .
C51 C 0.0000 0.8017(13) 0.7500 0.169(7) Uani 1 2 d S . .
H51 H 0.0000 0.8643 0.7500 0.203 Uiso 1 2 calc SR . .
C52 C -0.0352(3) 0.7702(5) 0.7470(3) 0.115(2) Uani 1 1 d . B .
H52 H -0.0571 0.8052 0.7486 0.138 Uiso 1 1 calc R . .
C53 C 0.0000 0.6313(8) 0.7500 0.131(4) Uani 1 2 d S . .
H53 H 0.0000 0.5687 0.7500 0.157 Uiso 1 2 calc SR . .
C54 C -0.0377(3) 0.6815(5) 0.7411(4) 0.112(2) Uani 1 1 d . . .
H54 H -0.0652 0.6520 0.7309 0.135 Uiso 0.50 1 calc PR A 1
O2 O -0.0748(4) 0.6565(9) 0.7334(6) 0.132(4) Uani 0.50 1 d P B 2
H2A H -0.0949 0.6382 0.6908 0.199 Uiso 0.50 1 calc PR B 2
Cl1 Cl 0.50291(9) -0.00633(15) 0.8923(2) 0.1294(13) Uani 0.658(4) 1 d P C 1
Cl2 Cl 0.4903(2) -0.1863(3) 0.9047(3) 0.173(3) Uani 0.658(4) 1 d P C 1
C60 C 0.4971(5) -0.1112(7) 0.8565(6) 0.098(3) Uani 0.658(4) 1 d P C 1
H60A H 0.4689 -0.1129 0.8049 0.118 Uiso 0.658(4) 1 calc PR C 1
H60B H 0.5259 -0.1255 0.8595 0.118 Uiso 0.658(4) 1 calc PR C 1
Cl1A Cl 0.47816(19) -0.0824(4) 0.9363(3) 0.128(2) Uani 0.342(4) 1 d P C 2
Cl2A Cl 0.5309(3) -0.1362(7) 0.8832(4) 0.150(3) Uani 0.342(4) 1 d P C 2
C60A C 0.4808(6) -0.165(2) 0.8876(16) 0.124(12) Uani 0.342(4) 1 d P C 2
H60C H 0.4503 -0.1693 0.8382 0.149 Uiso 0.342(4) 1 calc PR C 2
H60D H 0.4871 -0.2228 0.9122 0.149 Uiso 0.342(4) 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C49 Pd1 C50 34.55(18) . .
C49 Pd1 C48 35.40(19) . .
C50 Pd1 C48 66.81(18) . .
C49 Pd1 P1 118.92(15) . .
C50 Pd1 P1 86.41(13) . .
C48 Pd1 P1 153.21(12) . .
C49 Pd1 P2 122.50(15) . .
C50 Pd1 P2 155.58(13) . .
C48 Pd1 P2 88.86(12) . .
P1 Pd1 P2 117.87(2) . .
C1 P1 C4 92.72(18) . .
C1 P1 C17 101.36(16) . .
C4 P1 C17 104.93(16) . .
C1 P1 Pd1 112.08(14) . .
C4 P1 Pd1 112.23(12) . .
C17 P1 Pd1 127.58(9) . .
C32 P2 C28 105.85(14) . .
C32 P2 C35 92.21(14) . .
C28 P2 C35 103.77(13) . .
C32 P2 Pd1 108.11(11) . .
C28 P2 Pd1 127.26(9) . .
C35 P2 Pd1 113.85(10) . .
C29 O1 C22 114.8(2) . .
C2 C1 C5 128.4(4) . .
C2 C1 P1 107.5(3) . .
C5 C1 P1 124.1(3) . .
C1 C2 C3 116.1(4) . .
C4 C3 C2 116.0(3) . .
C3 C4 C11 127.7(3) . .
C3 C4 P1 107.6(3) . .
C11 C4 P1 124.6(3) . .
C10 C5 C6 117.3(4) . .
C10 C5 C1 120.9(4) . .
C6 C5 C1 121.8(3) . .
C7 C6 C5 121.2(4) . .
C8 C7 C6 120.6(4) . .
C7 C8 C9 119.2(5) . .
C8 C9 C10 120.7(4) . .
C9 C10 C5 121.0(5) . .
C16 C11 C12 117.9(4) . .
C16 C11 C4 121.3(3) . .
C12 C11 C4 120.7(4) . .
C13 C12 C11 120.8(4) . .
C14 C13 C12 120.6(4) . .
C13 C14 C15 119.8(4) . .
C16 C15 C14 119.6(5) . .
C15 C16 C11 121.3(4) . .
C22 C17 C18 117.8(3) . .
C22 C17 P1 121.6(2) . .
C18 C17 P1 120.6(2) . .
C19 C18 C17 119.7(3) . .
C18 C19 C20 121.0(3) . .
C19 C20 C21 120.8(3) . .
C22 C21 C20 116.8(3) . .
C22 C21 C23 119.7(3) . .
C20 C21 C23 123.4(3) . .
C17 C22 O1 116.2(2) . .
C17 C22 C21 123.8(2) . .
O1 C22 C21 120.0(3) . .
C21 C23 C30 111.1(4) . .
C21 C23 C31 108.9(5) . .
C30 C23 C31 110.5(6) . .
C21 C23 C24 107.8(3) . .
C30 C23 C24 110.4(5) . .
C31 C23 C24 108.2(3) . .
C29 C24 C25 116.9(3) . .
C29 C24 C23 118.6(3) . .
C25 C24 C23 124.5(3) . .
C26 C25 C24 121.5(3) . .
C25 C26 C27 120.5(3) . .
C26 C27 C28 119.7(3) . .
C29 C28 C27 118.1(3) . .
C29 C28 P2 120.7(2) . .
C27 C28 P2 121.1(2) . .
O1 C29 C24 120.5(3) . .
O1 C29 C28 116.3(2) . .
C24 C29 C28 123.2(3) . .
C33 C32 C36 126.1(3) . .
C33 C32 P2 107.4(3) . .
C36 C32 P2 125.8(2) . .
C32 C33 C34 116.7(3) . .
C35 C34 C33 115.2(3) . .
C34 C35 C42 127.9(3) . .
C34 C35 P2 108.0(2) . .
C42 C35 P2 124.1(2) . .
C37 C36 C41 119.2(3) . .
C37 C36 C32 121.5(3) . .
C41 C36 C32 119.3(3) . .
C36 C37 C38 119.6(4) . .
C39 C38 C37 120.9(4) . .
C38 C39 C40 119.6(4) . .
C41 C40 C39 121.0(4) . .
C40 C41 C36 119.7(4) . .
C43 C42 C47 117.9(3) . .
C43 C42 C35 121.4(3) . .
C47 C42 C35 120.7(3) . .
C44 C43 C42 122.0(4) . .
C45 C44 C43 119.9(5) . .
C44 C45 C46 119.5(4) . .
C47 C46 C45 121.1(4) . .
C46 C47 C42 119.5(4) . .
C49 C48 Pd1 71.3(2) . .
C50 C49 C48 133.9(6) . .
C50 C49 Pd1 73.4(3) . .
C48 C49 Pd1 73.3(2) . .
C49 C50 Pd1 72.0(3) . .
F3 P3 F6 89.6(3) . .
F3 P3 F1 91.7(3) . .
F6 P3 F1 178.4(3) . .
F3 P3 F2 87.3(4) . .
F6 P3 F2 91.6(4) . .
F1 P3 F2 89.4(4) . .
F3 P3 F4 98.2(4) . .
F6 P3 F4 91.0(3) . .
F1 P3 F4 87.9(3) . .
F2 P3 F4 173.9(3) . .
F3 P3 F5 175.3(3) . .
F6 P3 F5 91.3(3) . .
F1 P3 F5 87.5(3) . .
F2 P3 F5 88.0(3) . .
F4 P3 F5 86.5(2) . .
C52 C51 C52 136.0(18) 2_556 .
C51 C52 C54 112.6(11) . .
C54 C53 C54 115.4(12) . 2_556
O2 C54 C52 108.5(9) . .
O2 C54 C53 130.0(10) . .
C52 C54 C53 121.2(9) . .
Cl2 C60 Cl1 109.0(6) . .
Cl1A C60A Cl2A 106.2(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C49 2.141(4) .
Pd1 C50 2.157(4) .
Pd1 C48 2.166(4) .
Pd1 P1 2.3470(8) .
Pd1 P2 2.3538(7) .
P1 C1 1.815(4) .
P1 C4 1.827(4) .
P1 C17 1.828(3) .
P2 C32 1.817(3) .
P2 C28 1.819(3) .
P2 C35 1.822(3) .
O1 C29 1.371(3) .
O1 C22 1.383(3) .
C1 C2 1.360(5) .
C1 C5 1.457(6) .
C2 C3 1.447(7) .
C3 C4 1.348(5) .
C4 C11 1.459(6) .
C5 C10 1.398(5) .
C5 C6 1.403(5) .
C6 C7 1.383(6) .
C7 C8 1.379(6) .
C8 C9 1.380(7) .
C9 C10 1.388(7) .
C11 C16 1.382(6) .
C11 C12 1.395(5) .
C12 C13 1.377(7) .
C13 C14 1.360(7) .
C14 C15 1.390(6) .
C15 C16 1.378(6) .
C17 C22 1.374(4) .
C17 C18 1.404(4) .
C18 C19 1.375(5) .
C19 C20 1.383(5) .
C20 C21 1.394(4) .
C21 C22 1.387(4) .
C21 C23 1.499(5) .
C23 C30 1.524(8) .
C23 C31 1.534(8) .
C23 C24 1.535(5) .
C24 C29 1.388(4) .
C24 C25 1.394(5) .
C25 C26 1.385(6) .
C26 C27 1.387(5) .
C27 C28 1.401(4) .
C28 C29 1.395(4) .
C32 C33 1.353(4) .
C32 C36 1.475(5) .
C33 C34 1.437(5) .
C34 C35 1.356(4) .
C35 C42 1.466(5) .
C36 C37 1.390(5) .
C36 C41 1.398(5) .
C37 C38 1.395(6) .
C38 C39 1.364(7) .
C39 C40 1.380(7) .
C40 C41 1.379(6) .
C42 C43 1.389(5) .
C42 C47 1.414(4) .
C43 C44 1.388(5) .
C44 C45 1.369(7) .
C45 C46 1.394(8) .
C46 C47 1.391(6) .
C48 C49 1.310(7) .
C49 C50 1.277(7) .
P3 F3 1.510(5) .
P3 F6 1.527(4) .
P3 F1 1.556(4) .
P3 F2 1.563(5) .
P3 F4 1.607(5) .
P3 F5 1.619(4) .
C51 C52 1.278(11) 2_556
C51 C52 1.278(11) .
C52 C54 1.351(10) .
C53 C54 1.425(10) .
C53 C54 1.425(10) 2_556
C54 O2 1.252(12) .
Cl1 C60 1.748(11) .
Cl2 C60 1.703(11) .
Cl1A C60A 1.72(3) .
Cl2A C60A 1.86(2) .
