#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:48:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178535 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/41/4064138.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_4064138
loop_
_publ_author_name
'Fulmer, Gregory R.'
'Kaminsky, Werner'
'Kemp, Richard A.'
'Goldberg, Karen I.'
_publ_section_title
;
 Syntheses and Characterization of Palladium Complexes with a Hemilabile
 “PCO” Pincer Ligand
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1627
_journal_paper_doi               10.1021/om101150y
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety
'2(C34 H57 O3 P2 Pd2), 2(C32 H12 B F24), C7 H8'
_chemical_formula_sum            'C139 H146 B2 F48 O6 P4 Pd4'
_chemical_formula_weight         3395.66
_chemical_name_common            '[(tBuPCO)Pd]2(?-OH)[B(ArF)4]'
_chemical_name_systematic        (6)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.546(13)
_cell_angle_beta                 96.997(12)
_cell_angle_gamma                96.935(4)
_cell_formula_units_Z            1
_cell_length_a                   9.7961(10)
_cell_length_b                   19.388(3)
_cell_length_c                   19.765(2)
_cell_measurement_reflns_used    338
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3667.0(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '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  0.1717
_diffrn_reflns_av_sigmaI/netI    0.3537
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.8072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1714
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         12420
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.2446
_refine_ls_R_factor_gt           0.0707
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                4098
_reflns_number_total             12420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101150y_si_002.cif
_cod_data_source_block           (6)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P -1          '
_cod_database_code               4064138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.26897(10) 0.20484(5) 0.74578(4) 0.0404(3) Uani 1 1 d . B .
Pd2 Pd 0.60591(10) 0.27921(5) 0.66411(4) 0.0404(3) Uani 1 1 d . B .
P1 P 0.2879(3) 0.15940(17) 0.84362(14) 0.0400(8) Uani 1 1 d . B .
P2 P 0.7194(4) 0.38230(17) 0.71039(14) 0.0472(9) Uani 1 1 d . . .
F1 F 0.2527(11) 0.3651(6) 0.4066(5) 0.129(4) Uani 1 1 d U . .
F2 F 0.3538(10) 0.3087(6) 0.4712(4) 0.123(4) Uani 1 1 d U . .
F3 F 0.3854(12) 0.4163(6) 0.4882(6) 0.184(5) Uani 1 1 d U . .
F4 F 0.9539(7) 0.4371(4) 0.3913(3) 0.068(2) Uani 1 1 d . . .
F5 F 0.8489(8) 0.5003(4) 0.4554(4) 0.103(3) Uani 1 1 d . . .
F6 F 0.8401(8) 0.5106(4) 0.3488(5) 0.108(4) Uani 1 1 d . . .
F7 F 0.0845(8) 0.3380(5) 0.1291(5) 0.102(3) Uani 1 1 d . . .
F8 F 0.1312(8) 0.4145(4) 0.0664(4) 0.100(3) Uani 1 1 d . . .
F9 F 0.1175(8) 0.3109(5) 0.0251(4) 0.110(3) Uani 1 1 d . . .
F10 F 0.6416(13) 0.5106(6) 0.0835(6) 0.171(5) Uani 1 1 d U . .
F11 F 0.6422(11) 0.4386(5) 0.0028(4) 0.134(4) Uani 1 1 d U . .
F12 F 0.7792(11) 0.4450(6) 0.0932(6) 0.175(5) Uani 1 1 d U . .
F13 F 0.8470(8) 0.2092(5) 0.0172(4) 0.095(3) Uani 1 1 d DU . .
F14 F 0.7801(15) 0.1094(5) 0.0287(4) 0.196(5) Uani 1 1 d DU . .
F15 F 0.9921(14) 0.1523(7) 0.0498(5) 0.189(5) Uani 1 1 d DU . .
F16 F 1.0460(8) 0.1125(4) 0.3046(3) 0.080(2) Uani 1 1 d . . .
F17 F 1.1564(8) 0.2121(5) 0.3007(4) 0.107(3) Uani 1 1 d . . .
F18 F 0.9997(8) 0.1992(5) 0.3670(4) 0.109(3) Uani 1 1 d . . .
F19 F 0.2131(7) 0.0747(3) 0.0559(3) 0.060(2) Uani 1 1 d . . .
F20 F 0.0953(7) 0.0137(4) 0.1158(3) 0.063(2) Uani 1 1 d . . .
F21 F 0.2845(8) -0.0162(4) 0.0906(3) 0.083(3) Uani 1 1 d . . .
F22 F 0.3035(10) 0.0027(4) 0.3565(3) 0.113(4) Uani 1 1 d . . .
F23 F 0.3216(7) 0.1077(3) 0.4062(3) 0.059(2) Uani 1 1 d . . .
F24 F 0.5043(9) 0.0614(4) 0.3907(3) 0.081(3) Uani 1 1 d . . .
O1 O 0.4774(7) 0.2484(4) 0.7369(3) 0.043(2) Uani 1 1 d . . .
H1O H 0.5444 0.2604 0.7775 0.052 Uiso 1 1 d R B .
O2 O 0.1788(8) 0.2330(4) 0.6480(3) 0.049(2) Uani 1 1 d . . .
O3 O 0.5301(8) 0.1847(4) 0.5950(3) 0.047(2) Uani 1 1 d . . .
C1 C 0.0730(11) 0.1730(6) 0.7468(5) 0.038(3) Uani 1 1 d . . .
C2 C 0.0150(12) 0.1553(5) 0.8043(5) 0.038(3) Uani 1 1 d . B .
C3 C -0.1288(12) 0.1361(6) 0.8017(6) 0.046(3) Uani 1 1 d . . .
H3 H -0.1663 0.1238 0.8414 0.056 Uiso 1 1 calc R B .
C4 C -0.2139(12) 0.1354(6) 0.7414(6) 0.046(3) Uani 1 1 d . B .
H4 H -0.3112 0.1223 0.7388 0.055 Uiso 1 1 calc R . .
C5 C -0.1564(12) 0.1541(6) 0.6840(6) 0.045(3) Uani 1 1 d . . .
H5 H -0.2154 0.1531 0.6419 0.053 Uiso 1 1 calc R B .
C6 C -0.0142(12) 0.1743(6) 0.6870(5) 0.042(3) Uani 1 1 d . B .
C7 C 0.0458(11) 0.1965(6) 0.6257(5) 0.045(3) Uani 1 1 d . B .
H7A H 0.0511 0.1550 0.5925 0.054 Uiso 1 1 calc R . .
H7B H -0.0137 0.2271 0.6026 0.054 Uiso 1 1 calc R . .
C8 C 0.1137(10) 0.1568(5) 0.8696(5) 0.036(3) Uani 1 1 d . . .
H8A H 0.0907 0.1145 0.8919 0.043 Uiso 1 1 calc R B .
H8B H 0.1086 0.1988 0.9023 0.043 Uiso 1 1 calc R . .
C9 C 0.2409(12) 0.2672(6) 0.5950(5) 0.057(4) Uani 1 1 d . B .
H9A H 0.1853 0.3031 0.5807 0.069 Uiso 1 1 calc R . .
H9B H 0.2437 0.2323 0.5554 0.069 Uiso 1 1 calc R . .
H9C H 0.3356 0.2892 0.6134 0.069 Uiso 1 1 calc R . .
C10 C 0.3215(11) 0.0656(6) 0.8318(5) 0.038(3) Uani 1 1 d . . .
C11 C 0.3439(12) 0.0352(6) 0.8992(5) 0.060(4) Uani 1 1 d . B .
H11A H 0.3601 -0.0137 0.8898 0.072 Uiso 1 1 calc R . .
H11B H 0.2614 0.0372 0.9224 0.072 Uiso 1 1 calc R . .
H11C H 0.4246 0.0623 0.9287 0.072 Uiso 1 1 calc R . .
C12 C 0.1940(11) 0.0251(6) 0.7873(5) 0.047(3) Uani 1 1 d . B .
H12A H 0.2076 -0.0241 0.7776 0.056 Uiso 1 1 calc R . .
H12B H 0.1789 0.0449 0.7440 0.056 Uiso 1 1 calc R . .
H12C H 0.1129 0.0281 0.8115 0.056 Uiso 1 1 calc R . .
C13 C 0.4478(11) 0.0591(6) 0.7920(5) 0.058(4) Uani 1 1 d . B .
H13A H 0.4562 0.0095 0.7801 0.070 Uiso 1 1 calc R . .
H13B H 0.5327 0.0827 0.8209 0.070 Uiso 1 1 calc R . .
H13C H 0.4340 0.0810 0.7498 0.070 Uiso 1 1 calc R . .
C14 C 0.4064(13) 0.2149(7) 0.9144(5) 0.055(4) Uani 1 1 d . . .
C15 C 0.3800(13) 0.1982(6) 0.9870(4) 0.065(4) Uani 1 1 d . B .
H15A H 0.4263 0.2369 1.0216 0.078 Uiso 1 1 calc R . .
H15B H 0.4170 0.1549 0.9960 0.078 Uiso 1 1 calc R . .
H15C H 0.2800 0.1923 0.9893 0.078 Uiso 1 1 calc R . .
C16 C 0.3808(14) 0.2903(6) 0.9078(5) 0.071(5) Uani 1 1 d . B .
H16A H 0.4477 0.3227 0.9412 0.085 Uiso 1 1 calc R . .
H16B H 0.2863 0.2960 0.9168 0.085 Uiso 1 1 calc R . .
H16C H 0.3920 0.3006 0.8612 0.085 Uiso 1 1 calc R . .
C17 C 0.5583(12) 0.2096(7) 0.9080(6) 0.082(5) Uani 1 1 d . B .
H17A H 0.6173 0.2470 0.9398 0.099 Uiso 1 1 calc R . .
H17B H 0.5750 0.2145 0.8608 0.099 Uiso 1 1 calc R . .
H17C H 0.5803 0.1640 0.9194 0.099 Uiso 1 1 calc R . .
C18 C 0.7172(11) 0.2945(6) 0.5902(6) 0.042(3) Uani 1 1 d . . .
C19 C 0.8151(14) 0.3537(7) 0.5901(6) 0.060(4) Uani 1 1 d . B .
C20 C 0.8932(13) 0.3568(7) 0.5363(6) 0.070(4) Uani 1 1 d . . .
H20 H 0.9621 0.3959 0.5371 0.084 Uiso 1 1 calc R B .
C21 C 0.8723(13) 0.3038(7) 0.4813(5) 0.053(4) Uani 1 1 d . B .
H21 H 0.9263 0.3061 0.4447 0.064 Uiso 1 1 calc R . .
C22 C 0.7703(13) 0.2469(6) 0.4809(5) 0.048(3) Uani 1 1 d . . .
H22 H 0.7530 0.2102 0.4436 0.057 Uiso 1 1 calc R B .
C23 C 0.6944(12) 0.2445(6) 0.5354(6) 0.045(3) Uani 1 1 d . B .
C24 C 0.5858(13) 0.1831(6) 0.5312(5) 0.054(4) Uani 1 1 d . B .
H24A H 0.5109 0.1845 0.4932 0.065 Uiso 1 1 calc R . .
H24B H 0.6264 0.1392 0.5220 0.065 Uiso 1 1 calc R . .
C25A C 0.870(3) 0.3925(14) 0.6582(11) 0.057(7) Uani 0.50 1 d PU B .
H25A H 0.8994 0.4425 0.6548 0.068 Uiso 0.50 1 calc PR . .
H25B H 0.9504 0.3723 0.6795 0.068 Uiso 0.50 1 calc PR . .
C26 C 0.4312(13) 0.1240(6) 0.5988(6) 0.067(4) Uani 1 1 d . B .
H26A H 0.3671 0.1131 0.5557 0.080 Uiso 1 1 calc R . .
H26B H 0.3788 0.1339 0.6372 0.080 Uiso 1 1 calc R . .
H26C H 0.4807 0.0839 0.6061 0.080 Uiso 1 1 calc R . .
C27A C 0.630(3) 0.4520(16) 0.7017(16) 0.073(9) Uiso 0.50 1 d P B .
C28A C 0.706(3) 0.5277(14) 0.7293(13) 0.049(8) Uiso 0.50 1 d P . .
H28A H 0.7885 0.5371 0.7062 0.074 Uiso 0.50 1 calc PR B .
H28B H 0.7350 0.5312 0.7790 0.074 Uiso 0.50 1 calc PR . .
H28C H 0.6434 0.5622 0.7199 0.074 Uiso 0.50 1 calc PR . .
C29A C 0.487(3) 0.4384(16) 0.7248(16) 0.080(10) Uiso 0.50 1 d P . .
H29A H 0.4361 0.3945 0.6994 0.120 Uiso 0.50 1 calc PR B .
H29B H 0.4345 0.4772 0.7158 0.120 Uiso 0.50 1 calc PR . .
H29C H 0.4977 0.4346 0.7742 0.120 Uiso 0.50 1 calc PR . .
C30A C 0.593(3) 0.4488(16) 0.6192(13) 0.097(10) Uiso 0.50 1 d P . .
H30A H 0.6481 0.4883 0.6037 0.146 Uiso 0.50 1 calc PR B .
H30B H 0.4943 0.4514 0.6072 0.146 Uiso 0.50 1 calc PR . .
H30C H 0.6159 0.4047 0.5966 0.146 Uiso 0.50 1 calc PR . .
C31A C 0.821(2) 0.3863(12) 0.8037(11) 0.032(6) Uiso 0.50 1 d P B .
C32A C 0.877(3) 0.3187(13) 0.8114(13) 0.051(8) Uiso 0.50 1 d P . .
H32A H 0.9463 0.3249 0.8525 0.077 Uiso 0.50 1 d PR B .
H32B H 0.9200 0.3044 0.7708 0.077 Uiso 0.50 1 d PR . .
H32C H 0.8007 0.2826 0.8159 0.077 Uiso 0.50 1 d PR . .
C33A C 0.721(3) 0.3969(14) 0.8564(11) 0.072(8) Uiso 0.50 1 d P . .
H33D H 0.6478 0.3567 0.8495 0.108 Uiso 0.50 1 calc PR B .
H33E H 0.6799 0.4398 0.8507 0.108 Uiso 0.50 1 calc PR . .
H33F H 0.7720 0.4010 0.9029 0.108 Uiso 0.50 1 calc PR . .
C34A C 0.946(4) 0.4439(19) 0.8163(17) 0.047(11) Uiso 0.50 1 d P . .
H34A H 0.9711 0.4586 0.8659 0.070 Uiso 0.50 1 calc PR B .
H34B H 0.9226 0.4841 0.7936 0.070 Uiso 0.50 1 calc PR . .
H34C H 1.0251 0.4259 0.7976 0.070 Uiso 0.50 1 calc PR . .
C35 C 0.5786(11) 0.3126(6) 0.2997(5) 0.036(3) Uani 1 1 d . . .
C36 C 0.4737(11) 0.3167(5) 0.3405(5) 0.037(3) Uani 1 1 d . . .
H36 H 0.3890 0.2859 0.3281 0.045 Uiso 1 1 calc R . .
C37 C 0.4906(12) 0.3650(6) 0.3988(5) 0.038(3) Uani 1 1 d . . .
C38 C 0.6091(12) 0.4135(6) 0.4184(5) 0.039(3) Uani 1 1 d . . .
H38 H 0.6199 0.4462 0.4589 0.046 Uiso 1 1 calc R . .
C39 C 0.7099(12) 0.4115(6) 0.3759(6) 0.039(3) Uani 1 1 d . . .
C40 C 0.6959(11) 0.3615(6) 0.3189(5) 0.039(3) Uani 1 1 d . . .
H40 H 0.7696 0.3608 0.2919 0.046 Uiso 1 1 calc R . .
C41 C 0.3756(16) 0.3651(9) 0.4413(8) 0.076(5) Uani 1 1 d . . .
C42 C 0.8339(14) 0.4629(8) 0.3908(8) 0.067(4) Uani 1 1 d . . .
C43 C 0.4986(12) 0.3056(6) 0.1680(5) 0.037(3) Uani 1 1 d . . .
C44 C 0.3600(13) 0.3095(6) 0.1486(5) 0.045(3) Uani 1 1 d . . .
H44 H 0.2924 0.2801 0.1666 0.054 Uiso 1 1 calc R . .
C45 C 0.3156(15) 0.3556(6) 0.1032(6) 0.055(4) Uani 1 1 d . . .
C46 C 0.4116(14) 0.3998(6) 0.0765(6) 0.059(4) Uani 1 1 d . . .
H46 H 0.3832 0.4301 0.0445 0.071 Uiso 1 1 calc R . .
C47 C 0.5499(14) 0.3978(6) 0.0985(6) 0.053(4) Uani 1 1 d . . .
C48 C 0.5939(11) 0.3519(6) 0.1411(5) 0.039(3) Uani 1 1 d . . .
H48 H 0.6906 0.3512 0.1530 0.047 Uiso 1 1 calc R . .
C49 C 0.1630(17) 0.3530(8) 0.0849(8) 0.074(5) Uani 1 1 d . . .
C50 C 0.6551(18) 0.4400(9) 0.0639(9) 0.091(5) Uani 1 1 d U . .
C51 C 0.7043(11) 0.2312(5) 0.2096(5) 0.033(3) Uani 1 1 d . . .
C52 C 0.7291(12) 0.2108(6) 0.1448(5) 0.045(3) Uani 1 1 d . . .
H52 H 0.6619 0.2163 0.1076 0.053 Uiso 1 1 calc R . .
C53 C 0.8468(15) 0.1822(7) 0.1297(6) 0.057(4) Uani 1 1 d . . .
C54 C 0.9446(13) 0.1728(6) 0.1830(7) 0.057(4) Uani 1 1 d . . .
H54 H 1.0257 0.1530 0.1739 0.069 Uiso 1 1 calc R . .
C55 C 0.9235(12) 0.1922(6) 0.2488(6) 0.046(3) Uani 1 1 d . . .
C56 C 0.8064(11) 0.2196(6) 0.2629(5) 0.043(3) Uani 1 1 d . . .
H56 H 0.7930 0.2311 0.3094 0.051 Uiso 1 1 calc R . .
C57 C 0.8658(15) 0.1613(8) 0.0564(10) 0.100(6) Uani 1 1 d DU . .
C58 C 1.0340(14) 0.1825(8) 0.3058(7) 0.059(4) Uani 1 1 d . . .
C59 C 0.4554(11) 0.1866(6) 0.2294(5) 0.036(3) Uani 1 1 d . . .
C60 C 0.3790(10) 0.1468(5) 0.1715(5) 0.030(3) Uani 1 1 d . . .
H60 H 0.3797 0.1644 0.1286 0.036 Uiso 1 1 calc R . .
C61 C 0.3012(10) 0.0823(5) 0.1734(4) 0.026(3) Uani 1 1 d . . .
C62 C 0.2962(11) 0.0554(5) 0.2348(5) 0.037(3) Uani 1 1 d . . .
H62 H 0.2392 0.0126 0.2369 0.044 Uiso 1 1 calc R . .
C63 C 0.3767(12) 0.0922(5) 0.2934(5) 0.035(3) Uani 1 1 d . . .
C64 C 0.4543(11) 0.1556(5) 0.2893(5) 0.034(3) Uani 1 1 d . . .
H64 H 0.5102 0.1794 0.3299 0.040 Uiso 1 1 calc R . .
C65 C 0.2249(13) 0.0388(7) 0.1099(5) 0.049(4) Uani 1 1 d . . .
C66 C 0.3760(15) 0.0654(7) 0.3606(6) 0.055(4) Uani 1 1 d . . .
C67 C 1.168(4) -0.041(2) 0.5734(16) 0.164(7) Uiso 0.50 1 d PD A 1
H67A H 1.1296 -0.0794 0.5961 0.245 Uiso 0.50 1 d PR A 1
H67B H 1.2076 -0.0006 0.6081 0.245 Uiso 0.50 1 d PR A 1
H67C H 1.2410 -0.0555 0.5475 0.245 Uiso 0.50 1 d PR A 1
C68 C 1.052(4) -0.019(2) 0.5240(16) 0.164(7) Uiso 0.50 1 d PGD . 1
C69 C 1.087(3) -0.0174(17) 0.458(2) 0.164(7) Uiso 0.50 1 d PG . 1
H69 H 1.1743 -0.0300 0.4482 0.196 Uiso 0.50 1 calc PR . 1
C70 C 0.996(4) 0.0023(15) 0.4067(11) 0.164(7) Uiso 0.50 1 d PG . 1
H70 H 1.0200 0.0031 0.3617 0.196 Uiso 0.50 1 calc PR . 1
C71 C 0.869(4) 0.0208(15) 0.4213(15) 0.164(7) Uiso 0.50 1 d PG . 1
H71 H 0.8060 0.0342 0.3862 0.196 Uiso 0.50 1 calc PR . 1
C72 C 0.833(3) 0.0196(15) 0.487(2) 0.164(7) Uiso 0.50 1 d PG . 1
H72 H 0.7465 0.0322 0.4971 0.196 Uiso 0.50 1 calc PR . 1
C73 C 0.925(4) -0.0001(19) 0.5385(11) 0.164(7) Uiso 0.50 1 d PG . 1
H73 H 0.9009 -0.0009 0.5836 0.196 Uiso 0.50 1 calc PR . 1
C25B C 0.791(3) 0.4209(12) 0.6372(11) 0.044(7) Uani 0.50 1 d PU B 2
H25C H 0.7244 0.4472 0.6130 0.052 Uiso 0.50 1 calc PR B 2
H25D H 0.8797 0.4523 0.6531 0.052 Uiso 0.50 1 calc PR B 2
C31B C 0.858(2) 0.3768(12) 0.7736(11) 0.032(6) Uiso 0.50 1 d P B 2
C32B C 0.815(3) 0.3268(14) 0.8272(12) 0.056(8) Uiso 0.50 1 d P B 2
H32D H 0.8138 0.2780 0.8075 0.084 Uiso 0.50 1 calc PR B 2
H32E H 0.7224 0.3339 0.8382 0.084 Uiso 0.50 1 calc PR B 2
H32F H 0.8822 0.3374 0.8692 0.084 Uiso 0.50 1 calc PR B 2
C33B C 0.966(2) 0.3448(12) 0.7388(11) 0.063(8) Uiso 0.50 1 d P B 2
H33A H 0.9985 0.3748 0.7058 0.094 Uiso 0.50 1 calc PR B 2
H33B H 0.9260 0.2984 0.7145 0.094 Uiso 0.50 1 calc PR B 2
H33C H 1.0439 0.3399 0.7731 0.094 Uiso 0.50 1 calc PR B 2
C34B C 0.913(4) 0.454(2) 0.8170(19) 0.070(15) Uiso 0.50 1 d P B 2
H34D H 0.9713 0.4482 0.8595 0.105 Uiso 0.50 1 calc PR B 2
H34E H 0.8336 0.4766 0.8282 0.105 Uiso 0.50 1 calc PR B 2
H34F H 0.9678 0.4821 0.7893 0.105 Uiso 0.50 1 calc PR B 2
C27B C 0.589(3) 0.4496(14) 0.7361(13) 0.048(7) Uiso 0.50 1 d P B 2
C28B C 0.649(3) 0.5235(15) 0.7438(13) 0.053(8) Uiso 0.50 1 d P B 2
H28D H 0.5889 0.5522 0.7678 0.080 Uiso 0.50 1 calc PR B 2
H28E H 0.6556 0.5380 0.6983 0.080 Uiso 0.50 1 calc PR B 2
H28F H 0.7413 0.5298 0.7706 0.080 Uiso 0.50 1 calc PR B 2
C29B C 0.464(3) 0.4354(18) 0.6799(16) 0.098(12) Uiso 0.50 1 d P B 2
H29D H 0.4006 0.4697 0.6885 0.147 Uiso 0.50 1 calc PR B 2
H29E H 0.4162 0.3881 0.6799 0.147 Uiso 0.50 1 calc PR B 2
H29F H 0.4959 0.4393 0.6352 0.147 Uiso 0.50 1 calc PR B 2
C30B C 0.540(3) 0.4328(15) 0.8054(13) 0.083(9) Uiso 0.50 1 d P B 2
H30D H 0.6214 0.4345 0.8400 0.125 Uiso 0.50 1 calc PR B 2
H30E H 0.4865 0.3859 0.7987 0.125 Uiso 0.50 1 calc PR B 2
H30F H 0.4820 0.4675 0.8209 0.125 Uiso 0.50 1 calc PR B 2
B1 B 0.5578(12) 0.2577(7) 0.2268(6) 0.032(3) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Pd1 O1 173.3(4) . .
C1 Pd1 O2 79.2(4) . .
O1 Pd1 O2 94.7(3) . .
C1 Pd1 P1 81.6(3) . .
O1 Pd1 P1 104.49(18) . .
O2 Pd1 P1 160.7(2) . .
C18 Pd2 O1 172.1(4) . .
C18 Pd2 O3 80.4(4) . .
O1 Pd2 O3 91.8(3) . .
C18 Pd2 P2 82.8(3) . .
O1 Pd2 P2 105.1(2) . .
O3 Pd2 P2 163.2(2) . .
C8 P1 C14 105.8(5) . .
C8 P1 C10 105.6(5) . .
C14 P1 C10 113.6(6) . .
C8 P1 Pd1 104.1(3) . .
C14 P1 Pd1 114.1(4) . .
C10 P1 Pd1 112.5(3) . .
C27A P2 C31B 127.3(13) . .
C27A P2 C25B 77.3(13) . .
C31B P2 C25B 108.4(11) . .
C27A P2 C25A 107.6(14) . .
C31B P2 C25A 79.9(11) . .
C27A P2 C31A 112.7(12) . .
C25B P2 C31A 125.1(10) . .
C25A P2 C31A 100.6(10) . .
C31B P2 C27B 116.1(10) . .
C25B P2 C27B 101.6(11) . .
C25A P2 C27B 130.3(12) . .
C31A P2 C27B 96.3(10) . .
C27A P2 Pd2 115.4(10) . .
C31B P2 Pd2 113.4(7) . .
C25B P2 Pd2 104.8(7) . .
C25A P2 Pd2 102.3(7) . .
C31A P2 Pd2 116.0(7) . .
C27B P2 Pd2 111.3(8) . .
Pd2 O1 Pd1 142.2(3) . .
Pd2 O1 H1O 98.4 . .
Pd1 O1 H1O 119.4 . .
C7 O2 C9 114.0(7) . .
C7 O2 Pd1 112.0(6) . .
C9 O2 Pd1 131.9(6) . .
C24 O3 C26 113.8(8) . .
C24 O3 Pd2 112.9(6) . .
C26 O3 Pd2 133.2(7) . .
C6 C1 C2 118.5(10) . .
C6 C1 Pd1 116.2(8) . .
C2 C1 Pd1 125.0(8) . .
C1 C2 C3 121.6(10) . .
C1 C2 C8 116.9(10) . .
C3 C2 C8 121.5(10) . .
C4 C3 C2 119.4(11) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 119.2(11) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C4 C5 C6 121.3(10) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C1 C6 C5 119.9(10) . .
C1 C6 C7 119.2(10) . .
C5 C6 C7 120.9(10) . .
O2 C7 C6 108.3(8) . .
O2 C7 H7A 110.0 . .
C6 C7 H7A 110.0 . .
O2 C7 H7B 110.0 . .
C6 C7 H7B 110.0 . .
H7A C7 H7B 108.4 . .
C2 C8 P1 106.0(7) . .
C2 C8 H8A 110.5 . .
P1 C8 H8A 110.5 . .
C2 C8 H8B 110.5 . .
P1 C8 H8B 110.5 . .
H8A C8 H8B 108.7 . .
O2 C9 H9A 109.5 . .
O2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12 C10 C11 109.4(9) . .
C12 C10 C13 107.9(9) . .
C11 C10 C13 110.4(9) . .
C12 C10 P1 105.9(7) . .
C11 C10 P1 113.1(7) . .
C13 C10 P1 109.9(8) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C17 C14 C16 108.3(10) . .
C17 C14 C15 108.0(10) . .
C16 C14 C15 108.7(10) . .
C17 C14 P1 112.1(9) . .
C16 C14 P1 105.8(8) . .
C15 C14 P1 113.7(8) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 118.9(11) . .
C23 C18 Pd2 116.3(9) . .
C19 C18 Pd2 124.8(8) . .
C20 C19 C18 119.4(11) . .
C20 C19 C25A 120.1(14) . .
C18 C19 C25A 115.2(13) . .
C20 C19 C25B 122.6(14) . .
C18 C19 C25B 114.7(13) . .
C21 C20 C19 121.1(12) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 118.6(11) . .
C20 C21 H21 120.7 . .
C22 C21 H21 120.7 . .
C23 C22 C21 119.5(11) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C18 C23 C22 122.4(11) . .
C18 C23 C24 120.8(11) . .
C22 C23 C24 116.7(11) . .
O3 C24 C23 109.1(9) . .
O3 C24 H24A 109.9 . .
C23 C24 H24A 109.9 . .
O3 C24 H24B 109.9 . .
C23 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
C19 C25A P2 104.7(14) . .
C19 C25A H25A 110.8 . .
P2 C25A H25A 110.8 . .
C19 C25A H25B 110.8 . .
P2 C25A H25B 110.8 . .
H25A C25A H25B 108.9 . .
O3 C26 H26A 109.5 . .
O3 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O3 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27B C27A C28A 93(4) . .
C29A C27A C28A 113(3) . .
C27B C27A C30A 139(4) . .
C29A C27A C30A 103(2) . .
C28A C27A C30A 107(2) . .
C27B C27A P2 98(4) . .
C29A C27A P2 111(2) . .
C28A C27A P2 119(2) . .
C30A C27A P2 103(2) . .
C27A C28A H28A 109.5 . .
C27A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C27A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C27A C29A H29A 109.5 . .
C27A C29A H29B 109.5 . .
H29A C29A H29B 109.5 . .
C27A C29A H29C 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
C27A C30A H30A 109.5 . .
C27A C30A H30B 109.5 . .
H30A C30A H30B 109.5 . .
C27A C30A H30C 109.5 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
C31B C31A C32A 71(3) . .
C31B C31A C34A 79(3) . .
C32A C31A C34A 107(2) . .
C31B C31A C33A 169(4) . .
C32A C31A C33A 108(2) . .
C34A C31A C33A 112(2) . .
C31B C31A P2 62(2) . .
C32A C31A P2 109.9(15) . .
C34A C31A P2 111.0(17) . .
C33A C31A P2 109.0(15) . .
C31A C32A H32A 109.5 . .
C31A C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
C31A C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
C31A C33A H33D 109.5 . .
C31A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C31A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C31A C34A H34A 109.5 . .
C31A C34A H34B 109.5 . .
H34A C34A H34B 109.5 . .
C31A C34A H34C 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
C40 C35 C36 116.3(10) . .
C40 C35 B1 121.6(10) . .
C36 C35 B1 121.8(10) . .
C37 C36 C35 120.9(10) . .
C37 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
C36 C37 C38 122.6(10) . .
C36 C37 C41 118.0(11) . .
C38 C37 C41 119.3(10) . .
C39 C38 C37 116.3(10) . .
C39 C38 H38 121.9 . .
C37 C38 H38 121.9 . .
C38 C39 C40 121.3(11) . .
C38 C39 C42 119.6(11) . .
C40 C39 C42 119.0(12) . .
C39 C40 C35 122.5(11) . .
C39 C40 H40 118.7 . .
C35 C40 H40 118.7 . .
F3 C41 F2 106.0(15) . .
F3 C41 F1 103.5(15) . .
F2 C41 F1 100.9(12) . .
F3 C41 C37 116.2(12) . .
F2 C41 C37 114.1(14) . .
F1 C41 C37 114.5(13) . .
F6 C42 F4 105.2(12) . .
F6 C42 F5 104.9(12) . .
F4 C42 F5 102.0(11) . .
F6 C42 C39 114.5(12) . .
F4 C42 C39 115.6(12) . .
F5 C42 C39 113.3(12) . .
C44 C43 C48 116.2(10) . .
C44 C43 B1 124.3(10) . .
C48 C43 B1 119.0(10) . .
C43 C44 C45 122.1(12) . .
C43 C44 H44 118.9 . .
C45 C44 H44 118.9 . .
C46 C45 C44 120.5(13) . .
C46 C45 C49 122.8(13) . .
C44 C45 C49 116.7(13) . .
C47 C46 C45 117.0(11) . .
C47 C46 H46 121.5 . .
C45 C46 H46 121.5 . .
C48 C47 C46 122.7(11) . .
C48 C47 C50 119.3(13) . .
C46 C47 C50 117.2(12) . .
C47 C48 C43 121.3(11) . .
C47 C48 H48 119.4 . .
C43 C48 H48 119.4 . .
F7 C49 F8 105.7(15) . .
F7 C49 F9 109.3(14) . .
F8 C49 F9 99.7(11) . .
F7 C49 C45 118.8(13) . .
F8 C49 C45 111.0(13) . .
F9 C49 C45 110.7(13) . .
F11 C50 F12 115.2(18) . .
F11 C50 F10 100.0(14) . .
F12 C50 F10 94.7(13) . .
F11 C50 C47 121.3(14) . .
F12 C50 C47 114.1(13) . .
F10 C50 C47 105.6(16) . .
C52 C51 C56 115.3(10) . .
C52 C51 B1 123.0(10) . .
C56 C51 B1 121.2(9) . .
C51 C52 C53 123.9(12) . .
C51 C52 H52 118.1 . .
C53 C52 H52 118.1 . .
C54 C53 C52 119.0(11) . .
C54 C53 C57 120.8(13) . .
C52 C53 C57 120.2(12) . .
C55 C54 C53 119.1(12) . .
C55 C54 H54 120.5 . .
C53 C54 H54 120.5 . .
C54 C55 C56 121.2(12) . .
C54 C55 C58 117.7(12) . .
C56 C55 C58 121.1(10) . .
C55 C56 C51 121.5(10) . .
C55 C56 H56 119.2 . .
C51 C56 H56 119.2 . .
F14 C57 F15 112.4(17) . .
F14 C57 F13 104.5(15) . .
F15 C57 F13 101.1(13) . .
F14 C57 C53 111.8(13) . .
F15 C57 C53 112.5(14) . .
F13 C57 C53 113.9(13) . .
F17 C58 F18 111.5(12) . .
F17 C58 F16 104.9(11) . .
F18 C58 F16 102.8(12) . .
F17 C58 C55 114.4(12) . .
F18 C58 C55 112.6(11) . .
F16 C58 C55 109.6(11) . .
C60 C59 C64 114.9(10) . .
C60 C59 B1 123.3(9) . .
C64 C59 B1 121.2(9) . .
C59 C60 C61 122.9(9) . .
C59 C60 H60 118.5 . .
C61 C60 H60 118.5 . .
C62 C61 C60 120.3(9) . .
C62 C61 C65 117.6(10) . .
C60 C61 C65 122.1(9) . .
C61 C62 C63 118.3(10) . .
C61 C62 H62 120.8 . .
C63 C62 H62 120.8 . .
C64 C63 C62 119.7(10) . .
C64 C63 C66 119.8(9) . .
C62 C63 C66 120.5(10) . .
C63 C64 C59 123.7(10) . .
C63 C64 H64 118.1 . .
C59 C64 H64 118.1 . .
F21 C65 F20 105.6(11) . .
F21 C65 F19 106.3(9) . .
F20 C65 F19 104.6(10) . .
F21 C65 C61 113.1(10) . .
F20 C65 C61 113.7(9) . .
F19 C65 C61 112.7(10) . .
F22 C66 F24 107.3(12) . .
F22 C66 F23 106.0(11) . .
F24 C66 F23 105.1(9) . .
F22 C66 C63 113.5(10) . .
F24 C66 C63 112.1(11) . .
F23 C66 C63 112.3(11) . .
C68 C67 H67A 109.5 . .
C68 C67 H67B 109.4 . .
H67A C67 H67B 109.5 . .
C68 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C72 C68 C71 70(3) 2_756 2_756
C72 C68 C73 66(4) 2_756 2_756
C71 C68 C73 133(6) 2_756 2_756
C72 C68 C69 58(5) 2_756 .
C71 C68 C69 128(7) 2_756 .
C72 C68 C73 166(5) 2_756 .
C71 C68 C73 111(6) 2_756 .
C73 C68 C73 109(2) 2_756 .
C69 C68 C73 120.0 . .
C72 C68 C70 127(4) 2_756 2_756
C71 C68 C70 59(3) 2_756 2_756
C73 C68 C70 150(5) 2_756 2_756
C69 C68 C70 166(4) . 2_756
C73 C68 C70 51(4) . 2_756
C72 C68 C67 56(3) 2_756 .
C73 C68 C67 122(3) 2_756 .
C69 C68 C67 112(3) . .
C73 C68 C67 128(3) . .
C70 C68 C67 78(2) 2_756 .
C72 C68 C68 120(7) 2_756 2_756
C73 C68 C68 55(3) 2_756 2_756
C69 C68 C68 67(2) . 2_756
C73 C68 C68 54(2) . 2_756
C70 C68 C68 101(6) 2_756 2_756
C67 C68 C68 169(5) . 2_756
C71 C68 C69 110(5) 2_756 2_756
C69 C68 C69 118(2) . 2_756
C70 C68 C69 52(3) 2_756 2_756
C67 C68 C69 129(2) . 2_756
C68 C68 C69 50(3) 2_756 2_756
C68 C69 C70 120.0 . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C71 C70 C69 120.0 . .
C71 C70 H70 120.0 . .
C69 C70 H70 120.0 . .
C70 C71 C72 120.0 . .
C70 C71 H71 120.0 . .
C72 C71 H71 120.0 . .
C73 C72 C71 120.0 . .
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
C72 C73 C68 120.0 . .
C72 C73 H73 120.0 . .
C68 C73 H73 120.0 . .
C19 C25B P2 102.0(13) . .
C19 C25B H25C 111.4 . .
P2 C25B H25C 111.4 . .
C19 C25B H25D 111.4 . .
P2 C25B H25D 111.4 . .
H25C C25B H25D 109.2 . .
C31A C31B C33B 154(3) . .
C31A C31B C32B 54(3) . .
C33B C31B C32B 106(2) . .
C31A C31B C34B 65(3) . .
C33B C31B C34B 114(2) . .
C32B C31B C34B 107(2) . .
C31A C31B P2 96(3) . .
C33B C31B P2 107.6(15) . .
C32B C31B P2 112.3(16) . .
C34B C31B P2 110.2(18) . .
C31B C32B H32A 92.5 . .
C31B C32B H32C 120.5 . .
H32A C32B H32C 91.8 . .
C31B C32B H32D 109.5 . .
H32A C32B H32D 86.2 . .
C31B C32B H32E 109.5 . .
H32A C32B H32E 145.7 . .
H32C C32B H32E 98.7 . .
H32D C32B H32E 109.5 . .
C31B C32B H32F 109.5 . .
H32C C32B H32F 108.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
C31B C33B H32B 73.2 . .
C31B C33B H33A 109.5 . .
H32B C33B H33A 171.9 . .
C31B C33B H33B 109.5 . .
H32B C33B H33B 62.6 . .
H33A C33B H33B 109.5 . .
C31B C33B H33C 109.5 . .
H32B C33B H33C 76.0 . .
H33A C33B H33C 109.5 . .
H33B C33B H33C 109.5 . .
C31B C34B H34D 109.5 . .
C31B C34B H34E 109.5 . .
H34D C34B H34E 109.5 . .
C31B C34B H34F 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
C27A C27B C28B 77(3) . .
C27A C27B C29B 80(3) . .
C28B C27B C29B 110(2) . .
C27A C27B C30B 165(4) . .
C28B C27B C30B 109(2) . .
C29B C27B C30B 109(3) . .
C27A C27B P2 58(3) . .
C28B C27B P2 114(2) . .
C29B C27B P2 106.6(18) . .
C30B C27B P2 108.0(18) . .
C27B C28B H28D 109.5 . .
C27B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C27B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C27B C29B H29D 109.5 . .
C27B C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
C27B C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C27B C30B H30D 109.5 . .
C27B C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
C27B C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C59 B1 C51 104.7(9) . .
C59 B1 C43 113.5(9) . .
C51 B1 C43 110.7(9) . .
C59 B1 C35 112.7(9) . .
C51 B1 C35 112.2(9) . .
C43 B1 C35 103.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 1.948(11) .
Pd1 O1 2.149(7) .
Pd1 O2 2.180(7) .
Pd1 P1 2.211(3) .
Pd2 C18 1.955(11) .
Pd2 O1 2.113(6) .
Pd2 O3 2.152(7) .
Pd2 P2 2.206(3) .
P1 C8 1.837(10) .
P1 C14 1.849(11) .
P1 C10 1.880(11) .
P2 C27A 1.71(3) .
P2 C31B 1.75(2) .
P2 C25B 1.88(2) .
P2 C25A 1.90(2) .
P2 C31A 1.98(2) .
P2 C27B 2.00(3) .
F1 C41 1.311(16) .
F2 C41 1.308(17) .
F3 C41 1.265(13) .
F4 C42 1.331(14) .
F5 C42 1.376(14) .
F6 C42 1.314(15) .
F7 C49 1.269(17) .
F8 C49 1.346(15) .
F9 C49 1.351(14) .
F10 C50 1.404(18) .
F11 C50 1.194(15) .
F12 C50 1.269(16) .
F13 C57 1.291(13) .
F14 C57 1.255(12) .
F15 C57 1.290(13) .
F16 C58 1.373(14) .
F17 C58 1.285(14) .
F18 C58 1.309(13) .
F19 C65 1.340(12) .
F20 C65 1.327(12) .
F21 C65 1.318(13) .
F22 C66 1.320(12) .
F23 C66 1.351(13) .
F24 C66 1.339(14) .
O1 H1O 0.9602 .
O2 C7 1.399(11) .
O2 C9 1.458(11) .
O3 C24 1.432(11) .
O3 C26 1.446(12) .
C1 C6 1.377(13) .
C1 C2 1.389(13) .
C2 C3 1.405(14) .
C2 C8 1.511(12) .
C3 C4 1.366(13) .
C3 H3 0.9500 .
C4 C5 1.392(14) .
C4 H4 0.9500 .
C5 C6 1.393(14) .
C5 H5 0.9500 .
C6 C7 1.493(13) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C12 1.513(13) .
C10 C11 1.519(12) .
C10 C13 1.556(13) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C17 1.523(16) .
C14 C16 1.530(16) .
C14 C15 1.552(13) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C23 1.346(13) .
C18 C19 1.405(15) .
C19 C20 1.385(15) .
C19 C25A 1.47(2) .
C19 C25B 1.57(2) .
C20 C21 1.385(14) .
C20 H20 0.9500 .
C21 C22 1.394(15) .
C21 H21 0.9500 .
C22 C23 1.382(14) .
C22 H22 0.9500 .
C23 C24 1.486(14) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25A H25A 0.9900 .
C25A H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27A C27B 0.83(3) .
C27A C29A 1.53(4) .
C27A C28A 1.57(4) .
C27A C30A 1.62(3) .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C31A C31B 0.75(3) .
C31A C32A 1.49(3) .
C31A C34A 1.53(4) .
C31A C33A 1.53(3) .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C35 C40 1.383(13) .
C35 C36 1.386(13) .
C35 B1 1.667(14) .
C36 C37 1.379(12) .
C36 H36 0.9500 .
C37 C38 1.387(13) .
C37 C41 1.485(16) .
C38 C39 1.373(14) .
C38 H38 0.9500 .
C39 C40 1.381(13) .
C39 C42 1.452(16) .
C40 H40 0.9500 .
C43 C44 1.379(14) .
C43 C48 1.409(13) .
C43 B1 1.662(15) .
C44 C45 1.405(14) .
C44 H44 0.9500 .
C45 C46 1.388(16) .
C45 C49 1.488(19) .
C46 C47 1.379(16) .
C46 H46 0.9500 .
C47 C48 1.365(14) .
C47 C50 1.514(19) .
C48 H48 0.9500 .
C51 C52 1.356(12) .
C51 C56 1.417(13) .
C51 B1 1.641(15) .
C52 C53 1.389(15) .
C52 H52 0.9500 .
C53 C54 1.379(15) .
C53 C57 1.50(2) .
C54 C55 1.359(14) .
C54 H54 0.9500 .
C55 C56 1.367(14) .
C55 C58 1.510(16) .
C56 H56 0.9500 .
C59 C60 1.384(12) .
C59 C64 1.388(13) .
C59 B1 1.614(15) .
C60 C61 1.391(12) .
C60 H60 0.9500 .
C61 C62 1.379(12) .
C61 C65 1.491(13) .
C62 C63 1.387(12) .
C62 H62 0.9500 .
C63 C64 1.381(13) .
C63 C66 1.481(14) .
C64 H64 0.9500 .
C67 C68 1.539(10) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 C72 1.17(8) 2_756
C68 C71 1.26(4) 2_756
C68 C73 1.36(7) 2_756
C68 C69 1.3900 .
C68 C73 1.3900 .
C68 C70 1.51(8) 2_756
C68 C68 1.60(4) 2_756
C68 C69 1.67(8) 2_756
C69 C70 1.3900 .
C69 H69 0.9500 .
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 H71 0.9500 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 H73 0.9500 .
C25B H25C 0.9900 .
C25B H25D 0.9900 .
C31B C33B 1.49(3) .
C31B C32B 1.58(3) .
C31B C34B 1.63(5) .
C32B H32C 0.8512 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
C33B H32B 1.1449 .
C33B H33A 0.9800 .
C33B H33B 0.9800 .
C33B H33C 0.9800 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C27B C28B 1.46(3) .
C27B C29B 1.52(4) .
C27B C30B 1.56(3) .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
