#------------------------------------------------------------------------------
#$Date: 2017-03-04 13:49:20 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/71/4087103.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_4087103
loop_
_publ_author_name
'Barnett, Brandon R.'
'Labios, Liezel A.'
'Stauber, Julia M.'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
'Figueroa, Joshua S.'
_publ_section_title
;
 Synthetic and Mechanistic Interrogation of Pd/Isocyanide-Catalyzed
 Cross-Coupling: π-Acidic Ligands Enable Self-Aggregating Monoligated
 Pd(0) Intermediates
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              944
_journal_paper_doi               10.1021/acs.organomet.7b00035
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C69 H88 N2 O Pd2, C6 H5 F'
_chemical_formula_sum            'C75 H93 F N2 O Pd2'
_chemical_formula_weight         1270.31
_chemical_name_common            '[(CNArDipp2)Pd]2(u-allyl)(u-OtBu)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                107.346(3)
_cell_angle_beta                 92.444(3)
_cell_angle_gamma                105.882(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3164(10)
_cell_length_b                   12.2291(13)
_cell_length_c                   16.0753(17)
_cell_measurement_reflns_used    4344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.29
_cell_volume                     1666.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6045
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.9437
_exptl_absorpt_correction_T_min  0.9172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6045
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1130P)²+3.9518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.1950
_reflns_number_gt                5423
_reflns_number_total             6045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7b00035_si_003.cif
_cod_data_source_block           jfig568
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4087103
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 0.45067(8) 0.55901(6) 0.44755(5) 0.0256(2) Uani 0.50 1 d P . 2
Pd1A Pd 0.38071(9) 0.44888(7) 0.42819(5) 0.0323(2) Uani 0.50 1 d P . 1
O1 O 0.5216(12) 0.5962(11) 0.5268(8) 0.033(2) Uani 0.272(6) 1 d PD . 1
O1A O 0.6169(16) 0.5519(9) 0.4766(9) 0.033(2) Uani 0.228(6) 1 d PD . 1
N1 N 0.2137(4) 0.5210(4) 0.2927(3) 0.0302(9) Uani 1 1 d . . .
C1 C 0.3027(17) 0.5370(13) 0.3509(10) 0.024(2) Uani 0.527(17) 1 d P A 2
C1A C 0.6531(12) 0.6852(8) 0.5099(6) 0.0617(14) Uani 0.50 1 d PD B 1
C1B C 0.275(2) 0.4865(14) 0.3397(11) 0.024(2) Uani 0.473(17) 1 d P A 1
C1C C 0.6630(19) 0.7225(13) 0.5246(10) 0.0617(14) Uani 0.50 1 d P C 2
H1A H 0.6850 0.6552 0.4860 0.074 Uiso 0.50 1 calc PR C 2
C2 C 0.1199(5) 0.5302(4) 0.2268(3) 0.0263(10) Uani 1 1 d . A .
C2A C 0.5597(11) 0.7525(8) 0.4770(6) 0.0617(14) Uani 0.25 1 d PD B 1
H2AA H 0.5069 0.7036 0.4180 0.093 Uiso 0.25 1 calc PR B 1
H2AB H 0.6262 0.8287 0.4747 0.093 Uiso 0.25 1 calc PR B 1
H2AC H 0.4860 0.7684 0.5170 0.093 Uiso 0.25 1 calc PR B 1
C2AB C 0.681(3) 0.734(2) 0.4341(12) 0.0617(14) Uani 0.25 1 d PD B 1
H2AF H 0.6106 0.6803 0.3818 0.093 Uiso 0.25 1 calc PR B 1
H2AG H 0.7846 0.7410 0.4218 0.093 Uiso 0.25 1 calc PR B 1
H2AD H 0.6662 0.8141 0.4498 0.093 Uiso 0.25 1 calc PR B 1
C2C C 0.7403(11) 0.7498(8) 0.6002(5) 0.0617(14) Uani 0.50 1 d P C 2
H2CA H 0.7331 0.8155 0.6478 0.074 Uiso 0.50 1 calc PR C 2
H2CB H 0.8044 0.7043 0.6083 0.074 Uiso 0.50 1 calc PR C 2
C3 C 0.1498(5) 0.6409(5) 0.2109(3) 0.0303(10) Uani 1 1 d . . .
C3A C 0.738(2) 0.634(2) 0.4372(11) 0.0617(14) Uani 0.25 1 d PD B 1
H3AA H 0.6695 0.5957 0.3817 0.093 Uiso 0.25 1 calc PR B 1
H3AB H 0.7769 0.5741 0.4516 0.093 Uiso 0.25 1 calc PR B 1
H2AH H 0.8218 0.6987 0.4313 0.093 Uiso 0.25 1 calc PR B 1
C3AB C 0.8056(19) 0.703(2) 0.5629(15) 0.0617(14) Uani 0.25 1 d PD B 1
H3AC H 0.8636 0.6580 0.5249 0.093 Uiso 0.25 1 calc PR B 1
H3AD H 0.7870 0.6742 0.6132 0.093 Uiso 0.25 1 calc PR B 1
H3AE H 0.8626 0.7887 0.5839 0.093 Uiso 0.25 1 calc PR B 1
C3C C 0.5597(11) 0.7525(8) 0.4770(6) 0.0617(14) Uani 0.50 1 d P C 2
H3C H 0.5238 0.8182 0.5047 0.074 Uiso 0.50 1 calc PR C 2
H1B H 0.5252 0.7072 0.4168 0.074 Uiso 0.50 1 calc PR C 2
C4 C 0.0526(6) 0.6463(5) 0.1458(3) 0.0353(11) Uani 1 1 d . A .
H4 H 0.0685 0.7194 0.1330 0.042 Uiso 1 1 calc R . .
C4A C 0.7403(11) 0.7498(8) 0.6002(5) 0.0617(14) Uani 0.25 1 d PD B 1
H4AA H 0.7580 0.8364 0.6139 0.093 Uiso 0.25 1 calc PR B 1
H3AF H 0.8371 0.7329 0.6021 0.093 Uiso 0.25 1 calc PR B 1
H4AB H 0.6827 0.7222 0.6435 0.093 Uiso 0.25 1 calc PR B 1
C4AB C 0.561(2) 0.746(2) 0.5736(13) 0.0617(14) Uani 0.25 1 d PD B 1
H2AE H 0.4619 0.7330 0.5426 0.093 Uiso 0.25 1 calc PR B 1
H4AC H 0.6132 0.8320 0.5979 0.093 Uiso 0.25 1 calc PR B 1
H4AD H 0.5482 0.7112 0.6216 0.093 Uiso 0.25 1 calc PR B 1
C5 C -0.0663(6) 0.5488(5) 0.0992(3) 0.0372(12) Uani 1 1 d . . .
H5 H -0.1319 0.5557 0.0555 0.045 Uiso 1 1 calc R A .
C6 C -0.0914(5) 0.4398(5) 0.1154(3) 0.0321(11) Uani 1 1 d . A .
H6 H -0.1732 0.3726 0.0822 0.039 Uiso 1 1 calc R . .
C7 C 0.0019(5) 0.4292(4) 0.1796(3) 0.0276(10) Uani 1 1 d . . .
C8 C -0.0178(5) 0.3125(4) 0.1944(3) 0.0275(10) Uani 1 1 d . A .
C9 C -0.1137(6) 0.2790(6) 0.2545(4) 0.0435(13) Uani 1 1 d . . .
C10 C -0.1329(7) 0.1663(7) 0.2635(4) 0.061(2) Uani 1 1 d . A .
H10 H -0.1975 0.1419 0.3031 0.073 Uiso 1 1 calc R . .
C11 C -0.0597(8) 0.0899(6) 0.2160(5) 0.0593(18) Uani 1 1 d . . .
H11 H -0.0763 0.0125 0.2217 0.071 Uiso 1 1 calc R A .
C12 C 0.0364(7) 0.1245(5) 0.1608(4) 0.0501(16) Uani 1 1 d . A .
H12 H 0.0890 0.0718 0.1302 0.060 Uiso 1 1 calc R . .
C13 C 0.0590(5) 0.2339(5) 0.1482(3) 0.0341(11) Uani 1 1 d . . .
C14 C 0.2803(6) 0.7449(5) 0.2603(3) 0.0318(11) Uani 1 1 d . A .
C15 C 0.2593(6) 0.8361(5) 0.3314(3) 0.0383(12) Uani 1 1 d . . .
C16 C 0.3819(7) 0.9371(5) 0.3730(4) 0.0469(14) Uani 1 1 d . A .
H16 H 0.3694 0.9993 0.4215 0.056 Uiso 1 1 calc R . .
C17 C 0.5195(7) 0.9473(5) 0.3446(4) 0.0508(15) Uani 1 1 d . . .
H17 H 0.6007 1.0183 0.3716 0.061 Uiso 1 1 calc R A .
C18 C 0.5417(7) 0.8553(6) 0.2769(4) 0.0484(15) Uani 1 1 d . A .
H18 H 0.6389 0.8629 0.2591 0.058 Uiso 1 1 calc R . .
C19 C 0.4242(6) 0.7520(5) 0.2345(4) 0.0405(13) Uani 1 1 d . . .
C20 C 0.4510(7) 0.6507(6) 0.1618(4) 0.0471(14) Uani 1 1 d . A .
H20 H 0.3646 0.5771 0.1538 0.057 Uiso 1 1 calc R . .
C21 C 0.5953(9) 0.6225(8) 0.1845(6) 0.074(2) Uani 1 1 d . . .
H21A H 0.6824 0.6931 0.1929 0.111 Uiso 1 1 calc R A .
H21B H 0.6059 0.5549 0.1363 0.111 Uiso 1 1 calc R . .
H21C H 0.5901 0.6013 0.2387 0.111 Uiso 1 1 calc R . .
C22 C 0.4511(11) 0.6780(7) 0.0751(5) 0.072(2) Uani 1 1 d . . .
H22A H 0.3592 0.6980 0.0630 0.108 Uiso 1 1 calc R A .
H22B H 0.4550 0.6074 0.0273 0.108 Uiso 1 1 calc R . .
H22C H 0.5393 0.7461 0.0792 0.108 Uiso 1 1 calc R . .
C23 C 0.1091(7) 0.8243(6) 0.3657(4) 0.0501(15) Uani 1 1 d . A .
H23 H 0.0476 0.7381 0.3401 0.060 Uiso 1 1 calc R . .
C24 C 0.1267(10) 0.8544(10) 0.4648(6) 0.095(3) Uani 1 1 d . . .
H24A H 0.2005 0.8194 0.4831 0.142 Uiso 1 1 calc R A .
H24B H 0.0295 0.8214 0.4829 0.142 Uiso 1 1 calc R . .
H24C H 0.1615 0.9418 0.4926 0.142 Uiso 1 1 calc R . .
C25 C 0.0246(11) 0.8962(10) 0.3368(8) 0.104(3) Uani 1 1 d . . .
H25A H 0.0692 0.9813 0.3708 0.156 Uiso 1 1 calc R A .
H25B H -0.0808 0.8696 0.3462 0.156 Uiso 1 1 calc R . .
H25C H 0.0295 0.8850 0.2741 0.156 Uiso 1 1 calc R . .
C26 C -0.1913(8) 0.3646(8) 0.3072(4) 0.066(2) Uani 1 1 d . A .
H26 H -0.1507 0.4430 0.2964 0.079 Uiso 1 1 calc R . .
C27 C -0.1582(11) 0.3873(13) 0.4058(5) 0.123(5) Uani 1 1 d . . .
H27A H -0.1863 0.3105 0.4175 0.184 Uiso 1 1 calc R A .
H27B H -0.2165 0.4380 0.4376 0.184 Uiso 1 1 calc R . .
H27C H -0.0505 0.4280 0.4255 0.184 Uiso 1 1 calc R . .
C28 C -0.3585(9) 0.3209(12) 0.2785(6) 0.117(5) Uani 1 1 d . . .
H28A H -0.3783 0.2916 0.2141 0.176 Uiso 1 1 calc R A .
H28B H -0.4012 0.3871 0.3013 0.176 Uiso 1 1 calc R . .
H28C H -0.4049 0.2556 0.3014 0.176 Uiso 1 1 calc R . .
C29 C 0.1689(6) 0.2702(5) 0.0876(4) 0.0397(13) Uani 1 1 d . A .
H29 H 0.1689 0.3516 0.0868 0.048 Uiso 1 1 calc R . .
C30 C 0.3283(7) 0.2786(7) 0.1215(5) 0.0632(19) Uani 1 1 d . . .
H30A H 0.3564 0.3338 0.1820 0.095 Uiso 1 1 calc R A .
H30B H 0.3988 0.3085 0.0841 0.095 Uiso 1 1 calc R . .
H30C H 0.3323 0.1988 0.1202 0.095 Uiso 1 1 calc R . .
C31 C 0.1226(8) 0.1836(6) -0.0066(4) 0.0570(17) Uani 1 1 d . . .
H31A H 0.1366 0.1062 -0.0091 0.086 Uiso 1 1 calc R A .
H31B H 0.1852 0.2172 -0.0459 0.086 Uiso 1 1 calc R . .
H31C H 0.0165 0.1720 -0.0253 0.086 Uiso 1 1 calc R . .
F1S F 0.7207(9) 0.1016(9) -0.0746(7) 0.080(3) Uani 0.50 1 d P D 1
C1S C 0.6143(8) 0.0520(6) -0.0391(6) 0.066(2) Uani 1 1 d . . .
H1S H 0.6934 0.0886 -0.0665 0.079 Uiso 0.50 1 calc PR D 2
C2S C 0.6402(7) 0.0620(6) 0.0478(5) 0.0615(19) Uani 1 1 d . D .
H2S H 0.7374 0.1043 0.0803 0.074 Uiso 1 1 calc R . .
C3S C 0.5264(8) 0.0111(6) 0.0873(5) 0.0630(19) Uani 1 1 d . . .
H3S H 0.5433 0.0188 0.1478 0.076 Uiso 1 1 calc R 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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 C1C 131.9(6) . .
C1 Pd1 Pd1 143.4(5) . 2_666
C1C Pd1 Pd1 84.5(4) . 2_666
O1 Pd1A O1A 53.3(7) 2_666 2_666
O1 Pd1A C1B 163.5(7) 2_666 .
O1A Pd1A C1B 142.9(7) 2_666 .
O1 Pd1A O1 73.3(7) 2_666 .
O1A Pd1A O1 61.3(6) 2_666 .
C1B Pd1A O1 115.2(6) . .
O1 Pd1A C1A 44.8(4) 2_666 2_666
O1A Pd1A C1A 44.7(4) 2_666 2_666
C1B Pd1A C1A 138.7(6) . 2_666
O1 Pd1A C1A 101.0(4) . 2_666
O1 Pd1A O1A 58.8(6) 2_666 .
O1A Pd1A O1A 81.2(7) 2_666 .
C1B Pd1A O1A 118.9(6) . .
O1 Pd1A O1A 36.5(5) . .
C1A Pd1A O1A 102.0(5) 2_666 .
O1 Pd1A C3AB 86.0(5) 2_666 2_666
O1A Pd1A C3AB 69.9(7) 2_666 2_666
C1B Pd1A C3AB 97.3(6) . 2_666
O1 Pd1A C3AB 130.2(7) . 2_666
C1A Pd1A C3AB 41.9(4) 2_666 2_666
O1A Pd1A C3AB 143.8(5) . 2_666
O1 Pd1A C4A 73.9(5) 2_666 2_666
O1A Pd1A C4A 81.9(4) 2_666 2_666
C1B Pd1A C4A 102.2(5) . 2_666
O1 Pd1A C4A 140.7(4) . 2_666
C1A Pd1A C4A 39.7(2) 2_666 2_666
O1A Pd1A C4A 130.4(4) . 2_666
C3AB Pd1A C4A 26.6(6) 2_666 2_666
O1 Pd1A C4AB 37.9(7) 2_666 2_666
O1A Pd1A C4AB 74.5(6) 2_666 2_666
C1B Pd1A C4AB 131.2(7) . 2_666
O1 Pd1A C4AB 111.1(6) . 2_666
C1A Pd1A C4AB 36.1(4) 2_666 2_666
O1A Pd1A C4AB 90.3(6) . 2_666
C3AB Pd1A C4AB 61.7(6) 2_666 2_666
C4A Pd1A C4AB 40.2(5) 2_666 2_666
O1 Pd1A Pd1A 44.1(5) 2_666 2_666
O1A Pd1A Pd1A 49.2(5) 2_666 2_666
C1B Pd1A Pd1A 142.9(5) . 2_666
O1 Pd1A Pd1A 29.2(4) . 2_666
C1A Pd1A Pd1A 77.1(2) 2_666 2_666
O1A Pd1A Pd1A 32.0(4) . 2_666
C3AB Pd1A Pd1A 115.7(4) 2_666 2_666
C4A Pd1A Pd1A 114.9(2) 2_666 2_666
C4AB Pd1A Pd1A 82.0(5) 2_666 2_666
O1A O1 Pd1A 66.4(9) . 2_666
O1A O1 C1A 63.2(6) . .
Pd1A O1 C1A 92.0(7) 2_666 .
O1A O1 Pd1A 76.3(8) . .
Pd1A O1 Pd1A 106.7(7) 2_666 .
C1A O1 Pd1A 123.4(8) . .
O1 O1A C1A 63.5(6) . .
O1 O1A Pd1A 60.3(8) . 2_666
C1A O1A Pd1A 89.1(8) . 2_666
O1 O1A Pd1A 67.2(8) . .
C1A O1A Pd1A 116.9(9) . .
Pd1A O1A Pd1A 98.8(7) 2_666 .
C1 N1 C1B 28.3(6) . .
C1 N1 C2 166.8(9) . .
C1B N1 C2 164.9(9) . .
N1 C1 Pd1 178.4(12) . .
O1A C1A O1 53.3(8) . .
O1A C1A C2AB 109.5(12) . .
O1 C1A C2AB 132.8(12) . .
O1A C1A C3A 63.4(12) . .
O1 C1A C3A 115.5(13) . .
C2AB C1A C3A 58.4(13) . .
O1A C1A C4AB 121.1(13) . .
O1 C1A C4AB 67.9(12) . .
C2AB C1A C4AB 113.3(11) . .
C3A C1A C4AB 171.5(13) . .
O1A C1A C2A 122.8(9) . .
O1 C1A C2A 95.4(8) . .
C2AB C1A C2A 54.2(10) . .
C3A C1A C2A 108.9(10) . .
C4AB C1A C2A 62.6(10) . .
O1A C1A C3AB 93.6(12) . .
O1 C1A C3AB 114.6(12) . .
C2AB C1A C3AB 109.7(11) . .
C3A C1A C3AB 78.6(12) . .
C4AB C1A C3AB 107.5(11) . .
C2A C1A C3AB 142.8(12) . .
N1 C1B Pd1A 172.9(13) . .
C2C C1C Pd1 131.9(11) . .
C2C C1C H1A 107.6 . .
Pd1 C1C H1A 64.7 . .
C7 C2 N1 118.3(4) . .
C7 C2 C3 123.2(4) . .
N1 C2 C3 118.4(4) . .
C1A C2A H2AA 109.5 . .
C1A C2A H2AB 109.5 . .
H2AA C2A H2AB 109.5 . .
C1A C2A H2AC 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
C1A C2AB H2AF 109.5 . .
C1A C2AB H2AG 109.5 . .
H2AF C2AB H2AG 109.5 . .
C1A C2AB H2AD 109.5 . .
H2AF C2AB H2AD 109.5 . .
H2AG C2AB H2AD 109.5 . .
C1C C2C H2CA 120.0 . .
C1C C2C H2CB 120.0 . .
H2CA C2C H2CB 120.0 . .
C4 C3 C2 116.4(5) . .
C4 C3 C14 122.1(5) . .
C2 C3 C14 121.5(4) . .
C1A C3A H3AA 109.5 . .
C1A C3A H3AB 109.5 . .
H3AA C3A H3AB 109.5 . .
C1A C3A H2AH 109.5 . .
H3AA C3A H2AH 109.5 . .
H3AB C3A H2AH 109.5 . .
C1A C3AB H3AC 109.5 . .
C1A C3AB H3AD 109.5 . .
H3AC C3AB H3AD 109.5 . .
C1A C3AB H3AE 109.5 . .
H3AC C3AB H3AE 109.5 . .
H3AD C3AB H3AE 109.5 . .
C5 C4 C3 121.7(5) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C1A C4AB H2AE 109.5 . .
C1A C4AB H4AC 109.5 . .
H2AE C4AB H4AC 109.5 . .
C1A C4AB H4AD 109.5 . .
H2AE C4AB H4AD 109.5 . .
H4AC C4AB H4AD 109.5 . .
C4 C5 C6 120.6(5) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C7 C6 C5 120.3(5) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 117.8(4) . .
C6 C7 C8 121.1(4) . .
C2 C7 C8 121.0(4) . .
C13 C8 C9 119.7(5) . .
C13 C8 C7 119.7(4) . .
C9 C8 C7 120.5(5) . .
C10 C9 C8 118.3(6) . .
C10 C9 C26 121.5(6) . .
C8 C9 C26 120.2(6) . .
C11 C10 C9 120.9(6) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C12 C11 C10 120.4(6) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 121.5(6) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C12 C13 C8 119.1(5) . .
C12 C13 C29 120.0(5) . .
C8 C13 C29 120.9(5) . .
C15 C14 C19 120.6(5) . .
C15 C14 C3 119.9(5) . .
C19 C14 C3 119.5(5) . .
C16 C15 C14 118.8(6) . .
C16 C15 C23 119.9(5) . .
C14 C15 C23 121.3(5) . .
C17 C16 C15 120.6(6) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 120.6(6) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C19 121.0(6) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C18 C19 C14 118.3(5) . .
C18 C19 C20 120.4(5) . .
C14 C19 C20 121.3(5) . .
C19 C20 C22 110.5(5) . .
C19 C20 C21 112.7(6) . .
C22 C20 C21 111.1(6) . .
C19 C20 H20 107.4 . .
C22 C20 H20 107.4 . .
C21 C20 H20 107.4 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C23 C15 112.3(6) . .
C25 C23 C24 111.3(7) . .
C15 C23 C24 111.5(6) . .
C25 C23 H23 107.1 . .
C15 C23 H23 107.1 . .
C24 C23 H23 107.1 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C28 C26 C9 111.7(7) . .
C28 C26 C27 110.3(7) . .
C9 C26 C27 111.6(7) . .
C28 C26 H26 107.7 . .
C9 C26 H26 107.7 . .
C27 C26 H26 107.7 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C13 C29 C30 110.9(5) . .
C13 C29 C31 111.7(5) . .
C30 C29 C31 110.2(5) . .
C13 C29 H29 108.0 . .
C30 C29 H29 108.0 . .
C31 C29 H29 108.0 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
F1S C1S C2S 119.0(7) . .
F1S C1S C3S 120.5(9) . 2_655
C2S C1S C3S 120.5(8) . 2_655
F1S C1S H1S 0.8 . .
C2S C1S H1S 119.8 . .
C3S C1S H1S 119.8 2_655 .
C3S C2S C1S 119.8(6) . .
C3S C2S H2S 120.1 . .
C1S C2S H2S 120.1 . .
C2S C3S C1S 119.7(8) . 2_655
C2S C3S H3S 120.1 . .
C1S C3S H3S 120.1 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 1.937(15) .
Pd1 C1C 2.365(14) .
Pd1 Pd1 2.7959(14) 2_666
Pd1A O1 1.453(13) 2_666
Pd1A O1A 1.532(15) 2_666
Pd1A C1B 1.929(17) .
Pd1A O1 2.075(12) .
Pd1A C1A 2.121(10) 2_666
Pd1A O1A 2.188(14) .
Pd1A C3AB 2.22(2) 2_666
Pd1A C4A 2.276(9) 2_666
Pd1A C4AB 2.57(2) 2_666
Pd1A Pd1A 2.8555(14) 2_666
O1 O1A 1.340(19) .
O1 Pd1A 1.453(13) 2_666
O1 C1A 1.495(9) .
O1A C1A 1.491(9) .
O1A Pd1A 1.532(15) 2_666
N1 C1 1.156(16) .
N1 C1B 1.167(18) .
N1 C2 1.394(6) .
C1A C2AB 1.514(9) .
C1A C3A 1.515(9) .
C1A C4AB 1.518(9) .
C1A C2A 1.525(8) .
C1A C3AB 1.552(9) .
C1C C2C 1.287(17) .
C1C H1A 0.9500 .
C2 C7 1.392(7) .
C2 C3 1.408(7) .
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
C2A H2AC 0.9800 .
C2AB H2AF 0.9800 .
C2AB H2AG 0.9800 .
C2AB H2AD 0.9800 .
C2C H2CA 0.9500 .
C2C H2CB 0.9500 .
C3 C4 1.384(7) .
C3 C14 1.481(7) .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H2AH 0.9800 .
C3AB H3AC 0.9800 .
C3AB H3AD 0.9800 .
C3AB H3AE 0.9800 .
C4 C5 1.372(8) .
C4 H4 0.9500 .
C4AB H2AE 0.9800 .
C4AB H4AC 0.9800 .
C4AB H4AD 0.9800 .
C5 C6 1.393(8) .
C5 H5 0.9500 .
C6 C7 1.379(7) .
C6 H6 0.9500 .
C7 C8 1.480(7) .
C8 C13 1.408(7) .
C8 C9 1.418(7) .
C9 C10 1.391(10) .
C9 C26 1.508(10) .
C10 C11 1.375(11) .
C10 H10 0.9500 .
C11 C12 1.361(10) .
C11 H11 0.9500 .
C12 C13 1.373(8) .
C12 H12 0.9500 .
C13 C29 1.512(8) .
C14 C15 1.402(7) .
C14 C19 1.408(8) .
C15 C16 1.395(8) .
C15 C23 1.512(8) .
C16 C17 1.366(9) .
C16 H16 0.9500 .
C17 C18 1.382(9) .
C17 H17 0.9500 .
C18 C19 1.388(8) .
C18 H18 0.9500 .
C19 C20 1.515(9) .
C20 C22 1.527(9) .
C20 C21 1.533(9) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.483(11) .
C23 C24 1.515(11) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C28 1.503(10) .
C26 C27 1.527(11) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.526(8) .
C29 C31 1.530(8) .
C29 H29 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
F1S C1S 1.265(12) .
C1S C2S 1.371(11) .
C1S C3S 1.384(9) 2_655
C1S H1S 0.9500 .
C2S C3S 1.359(11) .
C2S H2S 0.9500 .
C3S C1S 1.384(9) 2_655
C3S H3S 0.9500 .
