#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:31:38 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716254.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_7716254
loop_
_publ_author_name
'Kao, Cheng-Po'
'Lee, Jhen-Yi'
'Tang, Min-Cheng'
'Lee, Hon Man'
_publ_section_title
;
 Design and synthesis of versatile ligand precursors based on phosphonium
 ylides for palladalactam formation and catalytic investigation.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10475
_journal_page_last               10485
_journal_paper_doi               10.1039/d4dt00862f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C36 H31 B F4 N3 O2 P Pd'
_chemical_formula_weight         761.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2024-03-15 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.835(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6635(12)
_cell_length_b                   10.8979(10)
_cell_length_c                   23.520(2)
_cell_measurement_reflns_used    6501
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      2.4
_cell_volume                     3369.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52747
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.438
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.089
_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     433
_refine_ls_number_reflns         7355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0331P)²+4.4254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5654
_reflns_number_total             7355
_reflns_threshold_expression     I>2σ
_cod_data_source_file            d4dt00862f2.cif
_cod_data_source_block           p2
_cod_depositor_comments
'Adding full bibliography for 7716247--7716254.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716254
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.880
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5198(3) 0.0478(4) 0.68508(18) 0.0397(10) Uani 1 1 d . . . . .
C1 C 0.3366(2) 0.9159(3) 0.90309(13) 0.0231(6) Uani 1 1 d . . . . .
C2 C 0.2690(2) 1.0146(3) 0.89564(14) 0.0283(7) Uani 1 1 d . . . . .
H2 H 0.2945 1.0941 0.8980 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1654(2) 0.9971(4) 0.88483(15) 0.0376(9) Uani 1 1 d . . . . .
H3 H 0.1220 1.0643 0.8804 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1268(3) 0.8797(4) 0.88068(17) 0.0442(10) Uani 1 1 d . . . . .
H4 H 0.0571 0.8675 0.8735 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1915(3) 0.7803(4) 0.88717(16) 0.0398(9) Uani 1 1 d . . . . .
H5 H 0.1649 0.7012 0.8842 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2964(2) 0.7970(3) 0.89808(14) 0.0305(7) Uani 1 1 d . . . . .
C7 C 0.5166(2) 0.8783(3) 0.95009(13) 0.0214(6) Uani 1 1 d . . . . .
C8 C 0.6132(2) 0.9464(3) 0.94876(13) 0.0207(6) Uani 1 1 d . . . . .
H8 H 0.6523 0.9738 0.9881 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6061(2) 0.7717(3) 0.85424(13) 0.0229(6) Uani 1 1 d . . . . .
C10 C 0.5384(2) 0.8284(3) 0.80579(13) 0.0264(7) Uani 1 1 d . . . . .
H10 H 0.5386 0.9133 0.8017 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4716(2) 0.7578(3) 0.76419(14) 0.0311(8) Uani 1 1 d . . . . .
H11 H 0.4275 0.7953 0.7316 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4692(2) 0.6318(3) 0.77043(15) 0.0332(8) Uani 1 1 d . . . . .
H12 H 0.4228 0.5851 0.7426 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5360(3) 0.5754(3) 0.81801(15) 0.0331(8) Uani 1 1 d . . . . .
H13 H 0.5348 0.4905 0.8219 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6048(2) 0.6444(3) 0.86007(14) 0.0276(7) Uani 1 1 d . . . . .
H14 H 0.6499 0.6061 0.8920 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7769(2) 0.7612(3) 0.96217(13) 0.0223(6) Uani 1 1 d . . . . .
C16 C 0.7574(2) 0.7221(3) 1.01444(14) 0.0295(7) Uani 1 1 d . . . . .
H16 H 0.6966 0.7429 1.0226 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8296(3) 0.6519(3) 1.05433(15) 0.0347(8) Uani 1 1 d . . . . .
H17 H 0.8177 0.6268 1.0897 0.042 Uiso 1 1 calc R U . . .
C18 C 0.9189(3) 0.6196(3) 1.04146(16) 0.0338(8) Uani 1 1 d . . . . .
H18 H 0.9671 0.5730 1.0684 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9371(2) 0.6555(3) 0.98929(14) 0.0289(7) Uani 1 1 d . . . . .
H19 H 0.9971 0.6321 0.9809 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8667(2) 0.7265(3) 0.94909(14) 0.0266(7) Uani 1 1 d . . . . .
H20 H 0.8792 0.7508 0.9138 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7694(2) 0.9610(3) 0.88338(14) 0.0224(6) Uani 1 1 d . . . . .
C22 C 0.7651(2) 0.9688(3) 0.82366(15) 0.0299(7) Uani 1 1 d . . . . .
H22 H 0.7184 0.9220 0.7960 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8312(3) 1.0470(3) 0.80578(17) 0.0383(9) Uani 1 1 d . . . . .
H23 H 0.8289 1.0521 0.7660 0.046 Uiso 1 1 calc R U . . .
C24 C 0.9001(3) 1.1171(3) 0.84652(18) 0.0385(9) Uani 1 1 d . . . . .
H24 H 0.9429 1.1708 0.8340 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9059(2) 1.1080(3) 0.90595(17) 0.0360(8) Uani 1 1 d . . . . .
H25 H 0.9538 1.1538 0.9334 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8406(2) 1.0310(3) 0.92465(15) 0.0287(7) Uani 1 1 d . . . . .
H26 H 0.8440 1.0257 0.9646 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3726(3) 1.1940(4) 0.79577(15) 0.0398(9) Uani 1 1 d . . . . .
H27 H 0.3852 1.1222 0.7776 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3039(3) 1.2779(5) 0.76309(18) 0.0590(13) Uani 1 1 d . . . . .
H28 H 0.2700 1.2621 0.7238 0.071 Uiso 1 1 calc R U . . .
C29 C 0.2867(3) 1.3846(4) 0.7896(2) 0.0575(13) Uani 1 1 d . . . . .
H29 H 0.2412 1.4427 0.7684 0.069 Uiso 1 1 calc R U . . .
C30 C 0.3373(3) 1.4049(3) 0.8478(2) 0.0488(11) Uani 1 1 d . . . . .
H30 H 0.3267 1.4769 0.8665 0.059 Uiso 1 1 calc R U . . .
C31 C 0.4039(2) 1.3173(3) 0.87808(16) 0.0313(8) Uani 1 1 d . . . . .
H31 H 0.4380 1.3311 0.9175 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6842(2) 1.2688(3) 0.95214(15) 0.0330(8) Uani 1 1 d . . . . .
H32 H 0.6680 1.2456 0.9865 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7551(3) 1.3604(3) 0.95500(18) 0.0420(9) Uani 1 1 d . . . . .
H33 H 0.7855 1.3984 0.9909 0.050 Uiso 1 1 calc R U . . .
C34 C 0.7804(3) 1.3951(3) 0.90525(19) 0.0398(9) Uani 1 1 d . . . . .
H34 H 0.8288 1.4559 0.9068 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7328(3) 1.3383(3) 0.85256(17) 0.0359(8) Uani 1 1 d . . . . .
H35 H 0.7481 1.3609 0.8178 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6622(2) 1.2476(3) 0.85197(15) 0.0278(7) Uani 1 1 d . . . . .
H36 H 0.6303 1.2096 0.8163 0.033 Uiso 1 1 calc R U . . .
F1 F 0.41979(19) 0.0099(2) 0.68203(12) 0.0639(7) Uani 1 1 d . . . . .
F2 F 0.51526(18) 0.1142(2) 0.63501(10) 0.0527(6) Uani 1 1 d . . . . .
F3 F 0.5794(2) -0.0557(2) 0.68601(11) 0.0668(8) Uani 1 1 d . . . . .
F4 F 0.5516(2) 0.1089(3) 0.73561(12) 0.0869(10) Uani 1 1 d . . . . .
N1 N 0.44194(18) 0.9420(2) 0.91469(11) 0.0214(5) Uani 1 1 d . . . . .
N2 N 0.63778(18) 1.2120(2) 0.90121(11) 0.0229(6) Uani 1 1 d . . . . .
N3 N 0.42120(18) 1.2127(2) 0.85233(11) 0.0239(6) Uani 1 1 d . . . . .
O1 O 0.51290(16) 0.7832(2) 0.97934(10) 0.0297(5) Uani 1 1 d . . . . .
O2 O 0.35449(19) 0.6940(2) 0.90192(11) 0.0405(6) Uani 1 1 d . . . . .
H2A H 0.4143 0.7136 0.9073 0.061 Uiso 1 1 calc R U . . .
P1 P 0.68902(6) 0.86157(7) 0.91171(3) 0.01951(16) Uani 1 1 d . . . . .
Pd1 Pd 0.52788(2) 1.08441(2) 0.90040(2) 0.01971(7) 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'
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'
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'
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
_geom_angle_publ_flag
F4 B1 F2 115.6(4) . . ?
F4 B1 F3 110.3(3) . . ?
F2 B1 F3 109.4(3) . . ?
F4 B1 F1 105.6(3) . . ?
F2 B1 F1 107.2(3) . . ?
F3 B1 F1 108.6(4) . . ?
C2 C1 C6 118.2(3) . . ?
C2 C1 N1 118.1(3) . . ?
C6 C1 N1 123.8(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
O2 C6 C5 117.0(3) . . ?
O2 C6 C1 123.3(3) . . ?
C5 C6 C1 119.7(3) . . ?
O1 C7 N1 129.8(3) . . ?
O1 C7 C8 125.4(3) . . ?
N1 C7 C8 104.8(3) . . ?
O1 C7 Pd1 174.1(2) . . ?
N1 C7 Pd1 51.94(15) . . ?
C8 C7 Pd1 53.23(14) . . ?
C7 C8 P1 112.3(2) . . ?
C7 C8 Pd1 90.22(18) . . ?
P1 C8 Pd1 115.34(15) . . ?
C7 C8 H8 112.4 . . ?
P1 C8 H8 112.4 . . ?
Pd1 C8 H8 112.4 . . ?
C14 C9 C10 119.7(3) . . ?
C14 C9 P1 119.3(2) . . ?
C10 C9 P1 120.8(2) . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 119.6(3) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C20 120.2(3) . . ?
C16 C15 P1 120.8(2) . . ?
C20 C15 P1 119.0(2) . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C22 C21 C26 119.8(3) . . ?
C22 C21 P1 123.3(2) . . ?
C26 C21 P1 116.9(2) . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
N3 C27 C28 122.2(4) . . ?
N3 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C30 C29 C28 119.2(4) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 119.1(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N3 C31 C30 121.9(4) . . ?
N3 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
N2 C32 C33 122.1(3) . . ?
N2 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 118.6(3) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N2 C36 C35 122.3(3) . . ?
N2 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C7 N1 C1 125.6(3) . . ?
C7 N1 Pd1 97.13(19) . . ?
C1 N1 Pd1 136.4(2) . . ?
C32 N2 C36 117.8(3) . . ?
C32 N2 Pd1 119.2(2) . . ?
C36 N2 Pd1 122.8(2) . . ?
C27 N3 C31 118.7(3) . . ?
C27 N3 Pd1 121.2(2) . . ?
C31 N3 Pd1 120.1(2) . . ?
C6 O2 H2A 109.5 . . ?
C8 P1 C21 111.36(14) . . ?
C8 P1 C9 108.60(14) . . ?
C21 P1 C9 111.93(14) . . ?
C8 P1 C15 111.28(14) . . ?
C21 P1 C15 104.18(14) . . ?
C9 P1 C15 109.46(14) . . ?
N1 Pd1 N2 167.53(10) . . ?
N1 Pd1 C8 67.28(11) . . ?
N2 Pd1 C8 100.91(11) . . ?
N1 Pd1 N3 104.41(10) . . ?
N2 Pd1 N3 87.28(10) . . ?
C8 Pd1 N3 171.57(11) . . ?
N1 Pd1 C7 30.93(9) . . ?
N2 Pd1 C7 136.87(10) . . ?
C8 Pd1 C7 36.55(10) . . ?
N3 Pd1 C7 135.05(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F4 1.328(5) . ?
B1 F2 1.369(5) . ?
B1 F3 1.387(5) . ?
B1 F1 1.411(5) . ?
C1 C2 1.397(4) . ?
C1 C6 1.400(5) . ?
C1 N1 1.419(4) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9300 . ?
C6 O2 1.364(4) . ?
C7 O1 1.252(4) . ?
C7 N1 1.324(4) . ?
C7 C8 1.522(4) . ?
C7 Pd1 2.556(3) . ?
C8 P1 1.783(3) . ?
C8 Pd1 2.048(3) . ?
C8 H8 0.9800 . ?
C9 C14 1.395(4) . ?
C9 C10 1.400(4) . ?
C9 P1 1.798(3) . ?
C10 C11 1.377(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.394(4) . ?
C15 C20 1.397(4) . ?
C15 P1 1.808(3) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.392(4) . ?
C21 C26 1.398(4) . ?
C21 P1 1.796(3) . ?
C22 C23 1.387(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N3 1.330(4) . ?
C27 C28 1.383(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(5) . ?
C30 H30 0.9300 . ?
C31 N3 1.342(4) . ?
C31 H31 0.9300 . ?
C32 N2 1.344(4) . ?
C32 C33 1.380(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.361(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9300 . ?
C36 N2 1.346(4) . ?
C36 H36 0.9300 . ?
N1 Pd1 2.029(2) . ?
N2 Pd1 2.043(2) . ?
N3 Pd1 2.111(3) . ?
O2 H2A 0.8200 . ?
