#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/37/2013718.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_2013718
loop_
_publ_author_name
'Masui, Dai'
'Ohnuki, Masatoshi'
'Yamaguchi, Motowo'
'Yamagishi, Takamichi'
_publ_section_title
;{Bis[(S)-2-(4-tert-butyl-4,5-dihydrooxazol-2-yl)phenyl]phenylphoshine-κ²N,P}(1,3-dimethyl-π-allyl-κ³C)palladium(II)
 hexafluorophosphate and
 (S)P-{bis[(S)-2-(4-tert-butyl-4,5-dihydrooxazol-2-yl)phenyl]phenylphosphine-κ²N,P}dichloropalladium(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m487
_journal_page_last               m490
_journal_paper_doi               10.1107/S010827010302170X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pd (C32 H37 N2 O2 P) (C5 H9)] P F6'
_chemical_formula_moiety         'C37 H46 N2 O2 P Pd 1+, P F6 1-'
_chemical_formula_sum            'C37 H46 F6 N2 O2 P2 Pd'
_chemical_formula_weight         833.10
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.345(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3152(13)
_cell_length_b                   13.5764(17)
_cell_length_c                   13.8415(18)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      1.99
_cell_volume                     1926.5(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXTL (Bruker, 1997) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12103
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        -0.12
_diffrn_standards_interval_time  63
_diffrn_standards_number         291
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.633490
_exptl_absorpt_correction_T_min  0.536008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.275
_refine_ls_abs_structure_details 'Flack (1983), 3757 Friedel pairs'
_refine_ls_abs_structure_Flack   0.001(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8317
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0296
_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)+(0.0492P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                7836
_reflns_number_total             8317
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tr1065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2013718
_cod_database_fobs_code          2013718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_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
_atom_site_type_symbol
Pd1 0.921373(16) 0.473424(15) 0.821573(11) 0.03385(6) Uani d . 1 . . Pd
P1 0.97012(6) 0.40147(5) 0.68067(5) 0.03107(13) Uani d . 1 . . P
N1 0.8113(2) 0.57856(16) 0.73314(16) 0.0368(5) Uani d . 1 . . N
N2 0.7852(3) 0.2731(2) 0.7696(2) 0.0429(6) Uani d . 1 . . N
O1 0.6706(2) 0.64276(17) 0.61573(17) 0.0592(6) Uani d . 1 . . O
O2 0.8575(3) 0.1391(2) 0.8539(2) 0.0700(8) Uani d . 1 . . O
C1 0.8266(2) 0.4037(2) 0.58980(18) 0.0335(5) Uani d . 1 . . C
C2 0.8104(3) 0.3296(2) 0.5204(2) 0.0445(6) Uani d . 1 . . C
H2A 0.8697 0.2778 0.5231 0.053 Uiso calc R 1 . . H
C3 0.7071(4) 0.3313(2) 0.4468(2) 0.0535(8) Uani d . 1 . . C
H3A 0.6986 0.2815 0.4004 0.064 Uiso calc R 1 . . H
C4 0.6186(3) 0.4059(3) 0.4427(2) 0.0532(8) Uani d . 1 . . C
H4A 0.5496 0.4074 0.3934 0.064 Uiso calc R 1 . . H
C5 0.6315(2) 0.4786(3) 0.51117(19) 0.0456(6) Uani d . 1 . . C
H5A 0.5691 0.5283 0.5087 0.055 Uiso calc R 1 . . H
C6 0.7359(2) 0.4805(3) 0.58514(16) 0.0347(5) Uani d . 1 . . C
C7 0.7436(3) 0.5665(2) 0.6504(2) 0.0387(6) Uani d . 1 . . C
C8 0.6779(4) 0.7150(3) 0.6931(3) 0.0721(11) Uani d . 1 . . C
H8A 0.5992 0.7139 0.7257 0.086 Uiso calc R 1 . . H
H8B 0.6897 0.7807 0.6680 0.086 Uiso calc R 1 . . H
C9 0.7952(4) 0.6841(2) 0.7619(3) 0.0482(9) Uani d . 1 . . C
H9A 0.7718 0.6861 0.8286 0.058 Uiso calc R 1 . . H
C10 0.9202(5) 0.7451(2) 0.7569(3) 0.0603(10) Uani d . 1 . . C
C11 1.0309(4) 0.7077(3) 0.8293(4) 0.0787(12) Uani d . 1 . . C
H11A 1.0517 0.6412 0.8134 0.118 Uiso calc R 1 . . H
H11B 1.0046 0.7097 0.8937 0.118 Uiso calc R 1 . . H
H11C 1.1063 0.7486 0.8266 0.118 Uiso calc R 1 . . H
C12 0.9623(6) 0.7449(3) 0.6533(3) 0.0891(15) Uani d . 1 . . C
H12A 1.0353 0.7883 0.6508 0.134 Uiso calc R 1 . . H
H12B 0.8911 0.7668 0.6079 0.134 Uiso calc R 1 . . H
H12C 0.9868 0.6793 0.6366 0.134 Uiso calc R 1 . . H
C13 0.8870(6) 0.8527(3) 0.7854(4) 0.0911(15) Uani d . 1 . . C
H13A 0.8501 0.8522 0.8461 0.137 Uiso calc R 1 . . H
H13B 0.8254 0.8805 0.7358 0.137 Uiso calc R 1 . . H
H13C 0.9652 0.8916 0.7919 0.137 Uiso calc R 1 . . H
C14 1.0319(3) 0.2750(2) 0.67755(19) 0.0350(5) Uani d . 1 . . C
C15 1.1345(3) 0.2545(2) 0.6220(2) 0.0421(6) Uani d . 1 . . C
H15A 1.1661 0.3044 0.5849 0.051 Uiso calc R 1 . . H
C16 1.1899(3) 0.1614(3) 0.6212(3) 0.0519(8) Uani d . 1 . . C
H16A 1.2546 0.1484 0.5811 0.062 Uiso calc R 1 . . H
C17 1.1495(3) 0.0887(2) 0.6791(3) 0.0576(9) Uani d . 1 . . C
H17A 1.1896 0.0273 0.6810 0.069 Uiso calc R 1 . . H
C18 1.0492(3) 0.1065(2) 0.7348(3) 0.0527(8) Uani d . 1 . . C
H18A 1.0224 0.0568 0.7743 0.063 Uiso calc R 1 . . H
C19 0.9869(3) 0.1989(2) 0.7327(2) 0.0381(6) Uani d . 1 . . C
C20 0.8716(3) 0.2090(2) 0.7844(2) 0.0431(7) Uani d . 1 . . C
C21 0.7362(4) 0.1635(4) 0.8922(4) 0.0812(13) Uani d . 1 . . C
H21A 0.7519 0.1804 0.9606 0.097 Uiso calc R 1 . . H
H21B 0.6759 0.1085 0.8847 0.097 Uiso calc R 1 . . H
C22 0.6823(3) 0.2512(3) 0.8328(2) 0.0472(7) Uani d . 1 . . C
H22A 0.6759 0.3070 0.8769 0.057 Uiso calc R 1 . . H
C23 0.5493(3) 0.2365(3) 0.7739(2) 0.0527(8) Uani d . 1 . . C
C24 0.5082(5) 0.3299(5) 0.7211(5) 0.1038(19) Uani d . 1 . . C
H24A 0.5072 0.3829 0.7670 0.156 Uiso calc R 1 . . H
H24B 0.4226 0.3217 0.6872 0.156 Uiso calc R 1 . . H
H24C 0.5688 0.3450 0.6753 0.156 Uiso calc R 1 . . H
C25 0.4477(4) 0.2099(4) 0.8415(3) 0.0696(11) Uani d . 1 . . C
H25A 0.4439 0.2609 0.8891 0.104 Uiso calc R 1 . . H
H25B 0.4712 0.1488 0.8736 0.104 Uiso calc R 1 . . H
H25C 0.3639 0.2032 0.8043 0.104 Uiso calc R 1 . . H
C26 0.5597(5) 0.1534(5) 0.6989(4) 0.0978(18) Uani d . 1 . . C
H26A 0.4744 0.1383 0.6674 0.147 Uiso calc R 1 . . H
H26B 0.5964 0.0957 0.7315 0.147 Uiso calc R 1 . . H
H26C 0.6147 0.1745 0.6513 0.147 Uiso calc R 1 . . H
C27 1.0906(2) 0.4714(3) 0.62126(17) 0.0370(4) Uani d . 1 . . C
C28 1.0786(3) 0.4918(3) 0.5229(2) 0.0510(8) Uani d . 1 . . C
H28A 1.0049 0.4710 0.4833 0.061 Uiso calc R 1 . . H
C29 1.1767(4) 0.5433(3) 0.4825(3) 0.0653(10) Uani d . 1 . . C
H29A 1.1681 0.5572 0.4163 0.078 Uiso calc R 1 . . H
C30 1.2860(4) 0.5736(3) 0.5409(3) 0.0654(10) Uani d . 1 . . C
H30A 1.3515 0.6077 0.5141 0.079 Uiso calc R 1 . . H
C31 1.2986(3) 0.5536(3) 0.6386(3) 0.0629(9) Uani d . 1 . . C
H31A 1.3732 0.5735 0.6776 0.075 Uiso calc R 1 . . H
C32 1.2002(3) 0.5035(2) 0.6795(2) 0.0487(7) Uani d . 1 . . C
H32A 1.2082 0.4917 0.7461 0.058 Uiso calc R 1 . . H
C33 0.7968(5) 0.5826(4) 1.0092(3) 0.0837(13) Uani d . 1 . . C
H33A 0.7695 0.5668 1.0715 0.126 Uiso calc R 1 . . H
H33B 0.7220 0.5995 0.9648 0.126 Uiso calc R 1 . . H
H33C 0.8560 0.6374 1.0159 0.126 Uiso calc R 1 . . H
C34 0.8612(4) 0.4988(3) 0.9726(2) 0.0718(13) Uani d . 1 . . C
H34A 0.8027 0.4562 0.9379 0.086 Uiso calc R 1 . . H
C35 0.9811(4) 0.4675(4) 0.9757(2) 0.0631(9) Uani d . 1 . . C
H35A 1.0432 0.5047 1.0136 0.076 Uiso calc R 1 . . H
C36 1.0282(4) 0.3867(3) 0.9302(2) 0.0562(8) Uani d . 1 . . C
H36A 0.9668 0.3437 0.8992 0.067 Uiso calc R 1 . . H
C37 1.1665(5) 0.3621(4) 0.9263(3) 0.0862(14) Uani d . 1 . . C
H37A 1.2161 0.4216 0.9235 0.129 Uiso calc R 1 . . H
H37B 1.1751 0.3231 0.8694 0.129 Uiso calc R 1 . . H
H37C 1.1984 0.3254 0.9833 0.129 Uiso calc R 1 . . H
P2 0.44253(11) 0.85731(8) 0.86591(7) 0.0659(3) Uani d . 1 . . P
F1 0.5563(3) 0.7860(3) 0.9042(2) 0.1181(11) Uani d . 1 . . F
F2 0.3303(5) 0.9273(4) 0.8246(3) 0.170(2) Uani d . 1 . . F
F3 0.3517(4) 0.8114(4) 0.9332(3) 0.1529(17) Uani d . 1 . . F
F4 0.3977(3) 0.7813(3) 0.7833(2) 0.1081(10) Uani d . 1 . . F
F5 0.5362(5) 0.9007(4) 0.7938(3) 0.1480(15) Uani d . 1 . . F
F6 0.4866(5) 0.9317(3) 0.9484(3) 0.1677(19) Uani d . 1 . . F
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'
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'
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'
F F 0.0171 0.0103 '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_publ_flag
C34 Pd1 P1 163.33(12) y
C35 Pd1 P1 139.69(10) y
C35 Pd1 C34 34.13(13) y
C36 Pd1 C34 66.73(14) y
C36 Pd1 C35 37.64(14) y
C36 Pd1 N1 169.75(11) y
C36 Pd1 P1 102.81(10) y
N1 Pd1 C35 132.15(13) y
N1 Pd1 C34 104.20(12) y
N1 Pd1 P1 87.10(6) y
C27 P1 C14 102.72(14) ?
C27 P1 C1 102.70(11) ?
C14 P1 C1 104.82(12) ?
C27 P1 Pd1 112.69(10) ?
C14 P1 Pd1 122.01(9) ?
C1 P1 Pd1 109.94(8) ?
C7 N1 C9 107.0(2) ?
C7 N1 Pd1 129.15(19) ?
C9 N1 Pd1 123.8(2) ?
C20 N2 C22 108.0(3) ?
C7 O1 C8 106.1(2) ?
C20 O2 C21 105.1(3) ?
C2 C1 C6 118.6(2) ?
C2 C1 P1 119.3(2) ?
C6 C1 P1 122.0(2) ?
C1 C2 C3 121.3(3) ?
C1 C2 H2A 119.4 ?
C3 C2 H2A 119.4 ?
C4 C3 C2 120.0(3) ?
C4 C3 H3A 120.0 ?
C2 C3 H3A 120.0 ?
C3 C4 C5 119.7(3) ?
C3 C4 H4A 120.1 ?
C5 C4 H4A 120.1 ?
C4 C5 C6 121.9(3) ?
C4 C5 H5A 119.0 ?
C6 C5 H5A 119.0 ?
C1 C6 C5 118.4(3) ?
C1 C6 C7 124.9(2) ?
C5 C6 C7 116.6(3) ?
N1 C7 O1 116.8(2) ?
N1 C7 C6 129.4(2) ?
O1 C7 C6 113.8(2) ?
O1 C8 C9 104.5(3) ?
O1 C8 H8A 110.8 ?
C9 C8 H8A 110.8 ?
O1 C8 H8B 110.8 ?
C9 C8 H8B 110.8 ?
H8A C8 H8B 108.9 ?
N1 C9 C8 101.6(3) ?
N1 C9 C10 112.6(3) ?
C8 C9 C10 116.0(3) ?
N1 C9 H9A 108.8 ?
C8 C9 H9A 108.8 ?
C10 C9 H9A 108.8 ?
C11 C10 C9 111.2(3) ?
C11 C10 C12 110.1(4) ?
C9 C10 C12 111.3(3) ?
C11 C10 C13 108.4(4) ?
C9 C10 C13 106.5(4) ?
C12 C10 C13 109.2(3) ?
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 ?
C19 C14 C15 118.0(3) ?
C19 C14 P1 122.9(2) ?
C15 C14 P1 118.9(2) ?
C16 C15 C14 121.4(3) ?
C16 C15 H15A 119.3 ?
C14 C15 H15A 119.3 ?
C17 C16 C15 120.0(3) ?
C17 C16 H16A 120.0 ?
C15 C16 H16A 120.0 ?
C16 C17 C18 119.9(3) ?
C16 C17 H17A 120.0 ?
C18 C17 H17A 120.0 ?
C17 C18 C19 120.9(3) ?
C17 C18 H18A 119.5 ?
C19 C18 H18A 119.5 ?
C14 C19 C18 119.5(3) ?
C14 C19 C20 122.4(3) ?
C18 C19 C20 118.0(3) ?
N2 C20 O2 118.0(3) ?
N2 C20 C19 126.3(3) ?
O2 C20 C19 115.7(3) ?
O2 C21 C22 105.1(3) ?
O2 C21 H21A 110.7 ?
C22 C21 H21A 110.7 ?
O2 C21 H21B 110.7 ?
C22 C21 H21B 110.7 ?
H21A C21 H21B 108.8 ?
N2 C22 C21 103.6(3) ?
N2 C22 C23 111.8(3) ?
C21 C22 C23 116.1(3) ?
N2 C22 H22A 108.3 ?
C21 C22 H22A 108.3 ?
C23 C22 H22A 108.3 ?
C24 C23 C25 108.9(3) ?
C24 C23 C22 109.7(3) ?
C25 C23 C22 110.0(3) ?
C24 C23 C26 109.0(4) ?
C25 C23 C26 110.1(4) ?
C22 C23 C26 109.2(3) ?
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 ?
C23 C26 H26A 109.5 ?
C23 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C23 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C28 C27 C32 119.3(3) ?
C28 C27 P1 123.7(2) ?
C32 C27 P1 117.0(2) ?
C27 C28 C29 120.3(3) ?
C27 C28 H28A 119.9 ?
C29 C28 H28A 119.9 ?
C30 C29 C28 119.8(3) ?
C30 C29 H29A 120.1 ?
C28 C29 H29A 120.1 ?
C31 C30 C29 120.2(3) ?
C31 C30 H30A 119.9 ?
C29 C30 H30A 119.9 ?
C30 C31 C32 120.2(4) ?
C30 C31 H31A 119.9 ?
C32 C31 H31A 119.9 ?
C27 C32 C31 120.1(3) ?
C27 C32 H32A 119.9 ?
C31 C32 H32A 119.9 ?
C34 C33 H33A 109.5 ?
C34 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
C34 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
C35 C34 C33 136.0(5) ?
C35 C34 Pd1 68.06(18) ?
C33 C34 Pd1 128.9(3) ?
C35 C34 H34A 112.0 ?
C33 C34 H34A 112.0 ?
Pd1 C34 H34A 70.1 ?
C34 C35 C36 128.6(4) ?
C34 C35 Pd1 77.81(19) ?
C36 C35 Pd1 69.81(17) ?
C34 C35 H35A 115.7 ?
C36 C35 H35A 115.7 ?
Pd1 C35 H35A 129.9 ?
C35 C36 C37 126.1(4) ?
C35 C36 Pd1 72.55(18) ?
C37 C36 Pd1 122.0(3) ?
C35 C36 H36A 117.0 ?
C37 C36 H36A 117.0 ?
Pd1 C36 H36A 75.3 ?
C36 C37 H37A 109.5 ?
C36 C37 H37B 109.5 ?
H37A C37 H37B 109.5 ?
C36 C37 H37C 109.5 ?
H37A C37 H37C 109.5 ?
H37B C37 H37C 109.5 ?
F3 P2 F6 88.1(3) ?
F3 P2 F2 89.5(3) ?
F6 P2 F2 91.1(3) ?
F3 P2 F1 91.6(3) ?
F6 P2 F1 90.3(2) ?
F2 P2 F1 178.2(2) ?
F3 P2 F4 91.4(2) ?
F6 P2 F4 179.4(3) ?
F2 P2 F4 89.2(2) ?
F1 P2 F4 89.42(19) ?
F3 P2 F5 177.6(3) ?
F6 P2 F5 94.1(3) ?
F2 P2 F5 91.3(3) ?
F1 P2 F5 87.5(2) ?
F4 P2 F5 86.4(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C34 . 2.271(3) y
Pd1 C35 . 2.155(3) y
Pd1 C36 . 2.120(3) y
Pd1 N1 . 2.125(2) y
Pd1 P1 . 2.2864(7) y
P1 C27 . 1.830(3) ?
P1 C14 . 1.833(3) ?
P1 C1 . 1.834(3) ?
N1 C7 . 1.284(4) ?
N1 C9 . 1.502(4) ?
N2 C20 . 1.246(4) ?
N2 C22 . 1.478(4) ?
O1 C7 . 1.338(3) ?
O1 C8 . 1.448(4) ?
O2 C20 . 1.371(4) ?
O2 C21 . 1.450(5) ?
C1 C2 . 1.389(4) ?
C1 C6 . 1.398(4) ?
C2 C3 . 1.390(4) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.361(5) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.365(5) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.402(3) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.473(4) ?
C8 C9 . 1.514(5) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.540(6) ?
C9 H9A . 0.9800 ?
C10 C11 . 1.521(7) ?
C10 C12 . 1.544(5) ?
C10 C13 . 1.561(5) ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 C19 . 1.395(4) ?
C14 C15 . 1.404(4) ?
C15 C16 . 1.389(4) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.365(5) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.378(5) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.408(4) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.461(4) ?
C21 C22 . 1.517(5) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.530(4) ?
C22 H22A . 0.9800 ?
C23 C24 . 1.502(6) ?
C23 C25 . 1.523(4) ?
C23 C26 . 1.545(6) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 C28 . 1.382(4) ?
C27 C32 . 1.384(4) ?
C28 C29 . 1.397(5) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.376(6) ?
C29 H29A . 0.9300 ?
C30 C31 . 1.371(6) ?
C30 H30A . 0.9300 ?
C31 C32 . 1.393(4) ?
C31 H31A . 0.9300 ?
C32 H32A . 0.9300 ?
C33 C34 . 1.438(6) ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
C34 C35 . 1.304(5) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.380(5) ?
C35 H35A . 0.9300 ?
C36 C37 . 1.472(6) ?
C36 H36A . 0.9300 ?
C37 H37A . 0.9600 ?
C37 H37B . 0.9600 ?
C37 H37C . 0.9600 ?
P2 F3 . 1.526(4) ?
P2 F6 . 1.555(4) ?
P2 F2 . 1.557(4) ?
P2 F1 . 1.568(3) ?
P2 F4 . 1.572(3) ?
P2 F5 . 1.578(4) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
Pd1 N2 3.108(3) n
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Pd1 P1 C14 C19 38.6(3) y
Pd1 N1 C9 C10 73.1(3) y
C14 C19 C20 N2 17.4(5) y
