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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/38/7103873.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_7103873
loop_
_publ_author_name
'Martin Broring'
'Carsten D. Brandt'
_publ_section_title
;
A five coordinate PdII complex stable in solution and in the solid state
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b305547g
_journal_year                    2003
_chemical_formula_sum            'C63 H59 B F24 N3 P Pd'
_chemical_formula_weight         1462.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 104.331(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.9944(11)
_cell_length_b                   20.5527(17)
_cell_length_c                   25.0962(21)
_cell_measurement_reflns_used    5435
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      56.667
_cell_measurement_theta_min      4.459
_cell_volume                     6493.9(9)
_computing_cell_refinement       'SMART-NT V5.6'
_computing_data_collection       'SMART-NT V5.6'
_computing_data_reduction        'SMART-NT V5.6'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'XSHELL in SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex with D8-Goniometer'
_diffrn_measurement_method       'omega 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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66958
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.0 (Sheldrick 2000)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         13271
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+2.4109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                10167
_reflns_number_total             13271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305547g.txt
_cod_data_source_block           cb21cb
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7103873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B B 0.5028(3) 0.3989(2) 0.82270(15) 0.0301(9) Uani 1 1 d . . .
C1 C 0.0455(3) 0.1366(2) 0.82969(15) 0.0471(10) Uani 1 1 d . . .
H1A H 0.0014 0.1637 0.8474 0.071 Uiso 1 1 calc R . .
H1B H -0.0003 0.1115 0.7998 0.071 Uiso 1 1 calc R . .
H1C H 0.0928 0.1644 0.8147 0.071 Uiso 1 1 calc R . .
C2 C 0.1096(3) 0.09152(19) 0.87066(14) 0.0374(9) Uani 1 1 d . . .
C3 C 0.1745(3) 0.0394(2) 0.85938(15) 0.0409(9) Uani 1 1 d . . .
C4 C 0.2094(3) 0.00530(19) 0.90742(15) 0.0384(9) Uani 1 1 d . . .
C5 C 0.1642(3) 0.03629(18) 0.94748(14) 0.0358(8) Uani 1 1 d . . .
C6 C 0.1628(3) 0.01209(19) 0.99780(14) 0.0362(8) Uani 1 1 d . . .
H6 H 0.2039 -0.0260 1.0088 0.043 Uiso 1 1 calc R . .
C7 C 0.1087(3) 0.03609(18) 1.03534(13) 0.0334(8) Uani 1 1 d . . .
C8 C 0.1183(3) 0.01200(18) 1.08963(14) 0.0357(8) Uani 1 1 d . . .
C9 C 0.0620(3) 0.05373(18) 1.11450(13) 0.0334(8) Uani 1 1 d . . .
C10 C 0.0186(3) 0.10246(18) 1.07482(13) 0.0320(8) Uani 1 1 d . . .
C11 C -0.0372(3) 0.15786(19) 1.08437(14) 0.0366(8) Uani 1 1 d . . .
H11 H -0.0547 0.1596 1.1189 0.044 Uiso 1 1 calc R . .
C12 C -0.0696(3) 0.20953(19) 1.05024(14) 0.0357(8) Uani 1 1 d . . .
C13 C -0.1342(3) 0.2634(2) 1.05949(15) 0.0399(9) Uani 1 1 d . B .
C14 C -0.1607(3) 0.29826(19) 1.01210(15) 0.0381(9) Uani 1 1 d . . .
C15 C -0.1123(3) 0.2652(2) 0.97401(14) 0.0398(9) Uani 1 1 d . . .
C16 C -0.1341(4) 0.2817(3) 0.91428(16) 0.0583(12) Uani 1 1 d . . .
H16A H -0.1010 0.3236 0.9098 0.088 Uiso 1 1 calc R . .
H16B H -0.2110 0.2847 0.8988 0.088 Uiso 1 1 calc R . .
H16C H -0.1047 0.2477 0.8950 0.088 Uiso 1 1 calc R . .
C17 C 0.1957(4) 0.0265(2) 0.80381(17) 0.0525(11) Uani 1 1 d . . .
H17A H 0.1558 0.0586 0.7772 0.063 Uiso 1 1 calc R . .
H17B H 0.1683 -0.0173 0.7912 0.063 Uiso 1 1 calc R . .
C18 C 0.3126(4) 0.0299(2) 0.80353(19) 0.0626(13) Uani 1 1 d . . .
H18A H 0.3419 0.0720 0.8183 0.094 Uiso 1 1 calc R . .
H18B H 0.3197 0.0252 0.7657 0.094 Uiso 1 1 calc R . .
H18C H 0.3514 -0.0052 0.8263 0.094 Uiso 1 1 calc R . .
C19 C 0.2803(3) -0.0528(2) 0.91872(17) 0.0504(10) Uani 1 1 d . . .
H19A H 0.2849 -0.0728 0.8835 0.060 Uiso 1 1 calc R . .
H19B H 0.2496 -0.0855 0.9394 0.060 Uiso 1 1 calc R . .
C20 C 0.3910(4) -0.0344(3) 0.9517(2) 0.0650(13) Uani 1 1 d . . .
H20A H 0.4206 -0.0013 0.9317 0.098 Uiso 1 1 calc R . .
H20B H 0.4367 -0.0730 0.9572 0.098 Uiso 1 1 calc R . .
H20C H 0.3870 -0.0171 0.9876 0.098 Uiso 1 1 calc R . .
C21 C 0.1832(3) -0.0458(2) 1.11434(16) 0.0458(10) Uani 1 1 d . . .
H21A H 0.1759 -0.0802 1.0860 0.055 Uiso 1 1 calc R . .
H21B H 0.1548 -0.0632 1.1446 0.055 Uiso 1 1 calc R . .
C22 C 0.3001(4) -0.0299(2) 1.1365(2) 0.0709(15) Uani 1 1 d . . .
H22A H 0.3287 -0.0125 1.1068 0.106 Uiso 1 1 calc R . .
H22B H 0.3389 -0.0696 1.1512 0.106 Uiso 1 1 calc R . .
H22C H 0.3082 0.0025 1.1659 0.106 Uiso 1 1 calc R . .
C23 C 0.0543(3) 0.05399(19) 1.17320(14) 0.0388(9) Uani 1 1 d . . .
H23A H 0.0672 0.0094 1.1884 0.047 Uiso 1 1 calc R . .
H23B H -0.0184 0.0669 1.1745 0.047 Uiso 1 1 calc R . .
C24 C 0.1334(3) 0.1001(2) 1.20841(15) 0.0494(10) Uani 1 1 d . . .
H24A H 0.2057 0.0863 1.2087 0.074 Uiso 1 1 calc R . .
H24B H 0.1244 0.0998 1.2461 0.074 Uiso 1 1 calc R . .
H24C H 0.1213 0.1442 1.1933 0.074 Uiso 1 1 calc R . .
C25 C -0.1656(3) 0.2757(2) 1.11230(16) 0.0495(10) Uani 1 1 d . . .
H25A H -0.2199 0.3106 1.1059 0.059 Uiso 1 1 calc R A 1
H25B H -0.1990 0.2358 1.1224 0.059 Uiso 1 1 calc R A 1
C26 C -0.0805(5) 0.2941(3) 1.1575(2) 0.0523(16) Uani 0.66 1 d P B 1
H26A H -0.1090 0.3066 1.1888 0.078 Uiso 0.66 1 calc PR B 1
H26B H -0.0422 0.3310 1.1469 0.078 Uiso 0.66 1 calc PR B 1
H26C H -0.0318 0.2573 1.1681 0.078 Uiso 0.66 1 calc PR B 1
C26' C -0.2682(11) 0.2561(9) 1.1149(6) 0.076(5) Uani 0.34 1 d P B 2
H26D H -0.3213 0.2784 1.0862 0.114 Uiso 0.34 1 calc PR B 2
H26E H -0.2793 0.2672 1.1511 0.114 Uiso 0.34 1 calc PR B 2
H26F H -0.2753 0.2089 1.1094 0.114 Uiso 0.34 1 calc PR B 2
C27 C -0.2213(3) 0.3608(2) 1.00015(17) 0.0464(10) Uani 1 1 d . . .
H27A H -0.2623 0.3676 1.0281 0.056 Uiso 1 1 calc R . .
H27B H -0.2724 0.3576 0.9637 0.056 Uiso 1 1 calc R . .
C28 C -0.1500(4) 0.4184(2) 1.00033(19) 0.0586(12) Uani 1 1 d . . .
H28A H -0.0977 0.4210 1.0359 0.088 Uiso 1 1 calc R . .
H28B H -0.1926 0.4582 0.9943 0.088 Uiso 1 1 calc R . .
H28C H -0.1130 0.4134 0.9709 0.088 Uiso 1 1 calc R . .
C29 C 0.1614(4) 0.2970(3) 1.0002(2) 0.0793(16) Uani 1 1 d . . .
H29A H 0.1853 0.2716 1.0341 0.119 Uiso 1 1 calc R . .
H29B H 0.0961 0.3204 1.0010 0.119 Uiso 1 1 calc R . .
H29C H 0.2166 0.3283 0.9972 0.119 Uiso 1 1 calc R . .
C30 C 0.1087(5) 0.2977(3) 0.8831(2) 0.0898(19) Uani 1 1 d . . .
H30A H 0.0538 0.3289 0.8866 0.135 Uiso 1 1 calc R . .
H30B H 0.0839 0.2727 0.8491 0.135 Uiso 1 1 calc R . .
H30C H 0.1737 0.3212 0.8819 0.135 Uiso 1 1 calc R . .
C31 C 0.2663(3) 0.2115(3) 0.9420(2) 0.0632(13) Uani 1 1 d . . .
H31A H 0.3158 0.2478 0.9437 0.095 Uiso 1 1 calc R . .
H31B H 0.2623 0.1862 0.9085 0.095 Uiso 1 1 calc R . .
H31C H 0.2912 0.1834 0.9742 0.095 Uiso 1 1 calc R . .
C40 C 0.4335(3) 0.46630(17) 0.81651(13) 0.0293(7) Uani 1 1 d . . .
C41 C 0.4616(3) 0.52516(19) 0.79641(14) 0.0377(9) Uani 1 1 d . . .
H41 H 0.5281 0.5282 0.7872 0.045 Uiso 1 1 calc R . .
C42 C 0.3965(3) 0.57913(19) 0.78943(17) 0.0445(9) Uani 1 1 d . C .
C43 C 0.2984(3) 0.5769(2) 0.80178(16) 0.0452(10) Uani 1 1 d . . .
H43 H 0.2537 0.6141 0.7974 0.054 Uiso 1 1 calc R . .
C44 C 0.2680(3) 0.51901(18) 0.82064(14) 0.0353(8) Uani 1 1 d . D .
C45 C 0.3337(3) 0.46520(18) 0.82756(13) 0.0316(8) Uani 1 1 d . . .
H45 H 0.3098 0.4259 0.8404 0.038 Uiso 1 1 calc R . .
C46 C 0.4319(5) 0.6421(3) 0.7702(3) 0.0728(15) Uani 1 1 d . . .
C47 C 0.1632(3) 0.5160(2) 0.83509(19) 0.0489(11) Uani 1 1 d . . .
C48 C 0.5090(2) 0.36212(17) 0.88127(13) 0.0294(8) Uani 1 1 d . . .
C49 C 0.4878(3) 0.39157(19) 0.92720(13) 0.0333(8) Uani 1 1 d . . .
H49 H 0.4671 0.4360 0.9250 0.040 Uiso 1 1 calc R . .
C50 C 0.4958(3) 0.3581(2) 0.97661(15) 0.0394(9) Uani 1 1 d . E .
C51 C 0.5255(3) 0.2938(2) 0.98146(16) 0.0448(10) Uani 1 1 d . . .
H51 H 0.5296 0.2708 1.0148 0.054 Uiso 1 1 calc R . .
C52 C 0.5491(3) 0.26334(19) 0.93689(16) 0.0440(10) Uani 1 1 d . F .
C53 C 0.5415(3) 0.29699(19) 0.88796(15) 0.0379(9) Uani 1 1 d . . .
H53 H 0.5590 0.2751 0.8581 0.046 Uiso 1 1 calc R . .
C54 C 0.4727(4) 0.3932(3) 1.02431(17) 0.0575(12) Uani 1 1 d . . .
C55 C 0.5813(5) 0.1932(2) 0.9407(2) 0.0662(14) Uani 1 1 d . . .
C56 C 0.4402(2) 0.35389(16) 0.77070(14) 0.0294(7) Uani 1 1 d . . .
C57 C 0.4487(3) 0.36545(18) 0.71706(14) 0.0345(8) Uani 1 1 d . . .
H57 H 0.4934 0.3996 0.7107 0.041 Uiso 1 1 calc R . .
C58 C 0.3940(3) 0.3287(2) 0.67290(15) 0.0449(10) Uani 1 1 d . G .
C59 C 0.3259(3) 0.2795(2) 0.68017(17) 0.0477(10) Uani 1 1 d . . .
H59 H 0.2884 0.2542 0.6499 0.057 Uiso 1 1 calc R . .
C60 C 0.3141(3) 0.2683(2) 0.73218(18) 0.0467(10) Uani 1 1 d . H .
C61 C 0.3699(3) 0.30501(18) 0.77621(15) 0.0362(8) Uani 1 1 d . . .
H61 H 0.3595 0.2964 0.8117 0.043 Uiso 1 1 calc R . .
C62 C 0.4078(5) 0.3408(4) 0.6164(2) 0.0729(15) Uani 1 1 d . . .
C63 C 0.2409(6) 0.2161(4) 0.7425(3) 0.0743(17) Uani 1 1 d . . .
C64 C 0.6274(3) 0.41076(18) 0.82086(13) 0.0318(8) Uani 1 1 d . . .
C65 C 0.6876(3) 0.4615(2) 0.85044(14) 0.0389(9) Uani 1 1 d . . .
H65 H 0.6551 0.4899 0.8713 0.047 Uiso 1 1 calc R . .
C66 C 0.7928(3) 0.4718(2) 0.85022(16) 0.0495(11) Uani 1 1 d . . .
C67 C 0.8432(3) 0.4307(2) 0.82082(16) 0.0496(11) Uani 1 1 d . . .
H67 H 0.9150 0.4380 0.8201 0.060 Uiso 1 1 calc R . .
C68 C 0.7871(3) 0.3796(2) 0.79283(16) 0.0456(10) Uani 1 1 d . I .
C69 C 0.6811(3) 0.3697(2) 0.79274(14) 0.0365(8) Uani 1 1 d . . .
H69 H 0.6442 0.3339 0.7729 0.044 Uiso 1 1 calc R . .
C70 C 0.8533(4) 0.5281(3) 0.8798(2) 0.0713(16) Uani 1 1 d . . .
C71 C 0.8378(4) 0.3344(3) 0.7602(2) 0.0643(14) Uani 1 1 d . . .
F1 F 0.5061(11) 0.6366(7) 0.7436(6) 0.105(6) Uani 0.60 1 d P C 1
F2 F 0.4515(10) 0.6858(4) 0.8046(4) 0.098(3) Uani 0.60 1 d P C 1
F3 F 0.3495(10) 0.6678(5) 0.7290(4) 0.100(3) Uani 0.60 1 d P C 1
F1' F 0.375(2) 0.6888(8) 0.7650(16) 0.23(2) Uani 0.40 1 d P C 2
F2' F 0.4749(18) 0.6376(12) 0.7309(7) 0.101(8) Uani 0.40 1 d P C 2
F3' F 0.5272(16) 0.6623(9) 0.8111(7) 0.158(8) Uani 0.40 1 d P C 2
F4 F 0.1631(12) 0.5579(8) 0.8785(6) 0.059(3) Uani 0.55 1 d P D 1
F5 F 0.0819(10) 0.5395(6) 0.7903(5) 0.062(2) Uani 0.55 1 d P D 1
F6 F 0.1338(12) 0.4652(7) 0.8487(8) 0.140(7) Uani 0.55 1 d P D 1
F4' F 0.1357(10) 0.4507(7) 0.8439(5) 0.051(2) Uani 0.45 1 d P D 2
F5' F 0.1567(18) 0.5437(12) 0.8753(10) 0.115(8) Uani 0.45 1 d P D 2
F6' F 0.0887(16) 0.5347(14) 0.8039(8) 0.150(10) Uani 0.45 1 d P D 2
F7 F 0.3956(11) 0.4370(7) 1.0095(5) 0.109(5) Uani 0.70 1 d P E 1
F8 F 0.5533(7) 0.4246(6) 1.0543(4) 0.100(4) Uani 0.70 1 d P E 1
F9 F 0.4374(8) 0.3547(7) 1.0582(4) 0.100(4) Uani 0.70 1 d P E 1
F7' F 0.503(3) 0.3592(14) 1.0697(8) 0.138(11) Uani 0.30 1 d P E 2
F8' F 0.3849(19) 0.412(2) 1.0191(11) 0.152(17) Uani 0.30 1 d P E 2
F9' F 0.539(3) 0.4407(12) 1.0380(10) 0.104(10) Uani 0.30 1 d P E 2
F10 F 0.6389(11) 0.1778(4) 0.9907(4) 0.110(4) Uani 0.65 1 d P F 1
F11 F 0.5083(6) 0.1533(4) 0.9272(6) 0.101(4) Uani 0.65 1 d P F 1
F12 F 0.6509(12) 0.1808(7) 0.9113(6) 0.131(6) Uani 0.65 1 d P F 1
F10' F 0.517(2) 0.1609(8) 0.8970(9) 0.133(10) Uani 0.35 1 d P F 2
F11' F 0.6682(11) 0.1796(9) 0.943(2) 0.171(18) Uani 0.35 1 d P F 2
F12' F 0.545(3) 0.1635(8) 0.9804(13) 0.172(10) Uani 0.35 1 d P F 2
F13 F 0.4644(15) 0.3922(8) 0.6133(4) 0.107(6) Uani 0.55 1 d P G 1
F14 F 0.4342(14) 0.2920(6) 0.5934(4) 0.102(5) Uani 0.55 1 d P G 1
F15 F 0.3098(8) 0.3582(7) 0.5822(3) 0.092(3) Uani 0.55 1 d P G 1
F13' F 0.377(4) 0.2994(17) 0.5819(8) 0.27(2) Uani 0.45 1 d P G 2
F14' F 0.394(3) 0.3920(12) 0.5975(10) 0.187(14) Uani 0.45 1 d P G 2
F15' F 0.5165(12) 0.3343(18) 0.6172(7) 0.162(6) Uani 0.45 1 d P G 2
F16 F 0.2754(4) 0.1885(3) 0.7940(2) 0.0791(15) Uani 0.75 1 d P H 1
F17 F 0.1487(4) 0.2453(3) 0.7521(3) 0.0904(17) Uani 0.75 1 d P H 1
F18 F 0.2263(12) 0.1681(5) 0.7104(4) 0.157(5) Uani 0.75 1 d P H 1
F16' F 0.1657(18) 0.2114(14) 0.6864(8) 0.118(8) Uani 0.25 1 d P H 2
F17' F 0.2733(16) 0.1685(11) 0.7460(19) 0.182(19) Uani 0.25 1 d P H 2
F18' F 0.170(3) 0.2203(11) 0.738(3) 0.25(3) Uani 0.25 1 d P H 2
F19 F 0.9461(3) 0.5074(2) 0.91325(15) 0.1231(15) Uani 1 1 d . . .
F20 F 0.8066(3) 0.5594(2) 0.90955(19) 0.1349(18) Uani 1 1 d . . .
F21 F 0.8875(3) 0.56732(16) 0.84639(14) 0.0911(10) Uani 1 1 d . . .
F22 F 0.8373(9) 0.2749(6) 0.7718(4) 0.111(4) Uani 0.75 1 d P I 1
F23 F 0.9349(7) 0.3527(4) 0.7602(4) 0.121(4) Uani 0.75 1 d P I 1
F24 F 0.8045(7) 0.3453(3) 0.7094(3) 0.108(3) Uani 0.75 1 d P I 1
F22' F 0.8356(15) 0.2735(16) 0.7852(8) 0.055(5) Uani 0.25 1 d P I 2
F23' F 0.9432(15) 0.3304(12) 0.7773(9) 0.084(7) Uani 0.25 1 d PU I 2
F24' F 0.7677(13) 0.3111(11) 0.7100(8) 0.091(8) Uani 0.25 1 d P I 2
N1 N 0.1075(2) 0.09102(15) 0.92392(11) 0.0343(7) Uani 1 1 d . . .
N2 N 0.0460(2) 0.08997(14) 1.02640(11) 0.0314(6) Uani 1 1 d . . .
N3 N -0.0547(2) 0.21469(15) 0.99674(11) 0.0357(7) Uani 1 1 d . . .
P P 0.13587(9) 0.24281(6) 0.94159(4) 0.0462(3) Uani 1 1 d . . .
Pd Pd 0.04097(2) 0.156787(14) 0.965045(10) 0.03211(10) 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'
N N 0.0061 0.0033 '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
C48 B C40 112.3(3) . . ?
C48 B C56 111.0(3) . . ?
C40 B C56 104.4(3) . . ?
C48 B C64 105.3(3) . . ?
C40 B C64 113.1(3) . . ?
C56 B C64 111.0(3) . . ?
N1 C2 C3 110.4(3) . . ?
N1 C2 C1 123.4(4) . . ?
C3 C2 C1 126.0(3) . . ?
C4 C3 C2 106.9(3) . . ?
C4 C3 C17 128.8(4) . . ?
C2 C3 C17 124.3(4) . . ?
C3 C4 C5 106.6(3) . . ?
C3 C4 C19 129.1(3) . . ?
C5 C4 C19 124.3(3) . . ?
C6 C5 N1 124.1(3) . . ?
C6 C5 C4 126.2(4) . . ?
N1 C5 C4 109.1(3) . . ?
C5 C6 C7 128.4(4) . . ?
N2 C7 C6 123.8(3) . . ?
N2 C7 C8 110.3(3) . . ?
C6 C7 C8 125.6(3) . . ?
C9 C8 C7 106.7(3) . . ?
C9 C8 C21 128.0(3) . . ?
C7 C8 C21 125.3(3) . . ?
C8 C9 C10 106.5(3) . . ?
C8 C9 C23 128.3(3) . . ?
C10 C9 C23 124.9(3) . . ?
N2 C10 C11 124.2(3) . . ?
N2 C10 C9 110.0(3) . . ?
C11 C10 C9 125.6(3) . . ?
C12 C11 C10 128.1(3) . . ?
C11 C12 N3 124.3(3) . . ?
C11 C12 C13 126.7(3) . . ?
N3 C12 C13 108.6(3) . . ?
C14 C13 C12 107.2(3) . . ?
C14 C13 C25 128.2(4) . . ?
C12 C13 C25 124.6(3) . . ?
C13 C14 C15 106.0(3) . . ?
C13 C14 C27 129.4(4) . . ?
C15 C14 C27 124.5(3) . . ?
N3 C15 C14 112.2(3) . . ?
N3 C15 C16 123.8(4) . . ?
C14 C15 C16 123.7(3) . . ?
C3 C17 C18 114.0(4) . . ?
C4 C19 C20 111.1(4) . . ?
C8 C21 C22 113.0(4) . . ?
C9 C23 C24 112.0(3) . . ?
C26' C25 C26 126.5(7) . . ?
C26' C25 C13 117.4(7) . . ?
C26 C25 C13 114.9(4) . . ?
C14 C27 C28 112.5(3) . . ?
C45 C40 C41 115.3(3) . . ?
C45 C40 B 119.0(3) . . ?
C41 C40 B 125.5(3) . . ?
C42 C41 C40 122.4(3) . . ?
C41 C42 C43 120.9(4) . . ?
C41 C42 C46 120.6(4) . . ?
C43 C42 C46 118.4(4) . . ?
C44 C43 C42 117.7(4) . . ?
C43 C44 C45 121.0(3) . . ?
C43 C44 C47 118.5(4) . . ?
C45 C44 C47 120.5(4) . . ?
C44 C45 C40 122.6(3) . . ?
F1' C46 F2 60.4(17) . . ?
F1' C46 F2' 111.0(19) . . ?
F2 C46 F2' 123.5(12) . . ?
F1' C46 F1 121.9(13) . . ?
F2 C46 F1 111.8(10) . . ?
F2' C46 F1 20.1(13) . . ?
F1' C46 F3 43.6(19) . . ?
F2 C46 F3 103.3(8) . . ?
F2' C46 F3 81.6(12) . . ?
F1 C46 F3 100.5(9) . . ?
F1' C46 F3' 104.1(18) . . ?
F2 C46 F3' 46.0(9) . . ?
F2' C46 F3' 96.3(13) . . ?
F1 C46 F3' 77.2(12) . . ?
F3 C46 F3' 140.8(9) . . ?
F1' C46 C42 119.7(10) . . ?
F2 C46 C42 115.8(6) . . ?
F2' C46 C42 115.1(12) . . ?
F1 C46 C42 114.6(7) . . ?
F3 C46 C42 109.1(7) . . ?
F3' C46 C42 107.2(7) . . ?
F6' C47 F5' 101.1(16) . . ?
F6' C47 F6 102.3(15) . . ?
F5' C47 F6 94.7(15) . . ?
F6' C47 F4 99.3(13) . . ?
F5' C47 F4 10.2(18) . . ?
F6 C47 F4 104.8(11) . . ?
F6' C47 F4' 102.7(16) . . ?
F5' C47 F4' 104.4(13) . . ?
F6 C47 F4' 10.1(12) . . ?
F4 C47 F4' 114.5(9) . . ?
F6' C47 F5 9.5(16) . . ?
F5' C47 F5 108.4(12) . . ?
F6 C47 F5 107.2(11) . . ?
F4 C47 F5 105.3(7) . . ?
F4' C47 F5 106.1(7) . . ?
F6' C47 C44 119.1(12) . . ?
F5' C47 C44 116.7(12) . . ?
F6 C47 C44 118.8(8) . . ?
F4 C47 C44 110.0(8) . . ?
F4' C47 C44 110.9(6) . . ?
F5 C47 C44 109.7(7) . . ?
C49 C48 C53 115.7(3) . . ?
C49 C48 B 124.6(3) . . ?
C53 C48 B 119.7(3) . . ?
C48 C49 C50 122.4(4) . . ?
C51 C50 C49 120.6(4) . . ?
C51 C50 C54 120.1(4) . . ?
C49 C50 C54 119.3(4) . . ?
C50 C51 C52 118.6(4) . . ?
C51 C52 C53 120.5(4) . . ?
C51 C52 C55 120.0(4) . . ?
C53 C52 C55 119.5(4) . . ?
C52 C53 C48 122.3(4) . . ?
F8' C54 F9' 110(2) . . ?
F8' C54 F8 121.3(18) . . ?
F9' C54 F8 23.3(14) . . ?
F8' C54 F7' 110(2) . . ?
F9' C54 F7' 97.6(16) . . ?
F8 C54 F7' 74.5(14) . . ?
F8' C54 F9 77.7(19) . . ?
F9' C54 F9 126.5(11) . . ?
F8 C54 F9 106.4(7) . . ?
F7' C54 F9 37.1(14) . . ?
F8' C54 F7 27(2) . . ?
F9' C54 F7 88.1(16) . . ?
F8 C54 F7 105.5(10) . . ?
F7' C54 F7 130.5(14) . . ?
F9 C54 F7 103.1(8) . . ?
F8' C54 C50 116.7(14) . . ?
F9' C54 C50 109.1(12) . . ?
F8 C54 C50 114.3(6) . . ?
F7' C54 C50 111.3(13) . . ?
F9 C54 C50 113.5(7) . . ?
F7 C54 C50 113.0(6) . . ?
F11' C55 F11 121.8(11) . . ?
F11' C55 F12 35(2) . . ?
F11 C55 F12 107.5(9) . . ?
F11' C55 F10 65(2) . . ?
F11 C55 F10 108.4(7) . . ?
F12 C55 F10 100.2(8) . . ?
F11' C55 F12' 111.9(18) . . ?
F11 C55 F12' 61.0(16) . . ?
F12 C55 F12' 137.4(10) . . ?
F10 C55 F12' 54.3(15) . . ?
F11' C55 F10' 108.2(19) . . ?
F11 C55 F10' 35.7(11) . . ?
F12 C55 F10' 79.8(14) . . ?
F10 C55 F10' 136.5(8) . . ?
F12' C55 F10' 96.6(16) . . ?
F11' C55 C52 119.6(11) . . ?
F11 C55 C52 116.0(6) . . ?
F12 C55 C52 111.6(7) . . ?
F10 C55 C52 111.9(6) . . ?
F12' C55 C52 109.8(8) . . ?
F10' C55 C52 108.1(8) . . ?
C61 C56 C57 115.5(3) . . ?
C61 C56 B 122.5(3) . . ?
C57 C56 B 121.9(3) . . ?
C58 C57 C56 122.1(3) . . ?
C57 C58 C59 120.7(4) . . ?
C57 C58 C62 120.8(4) . . ?
C59 C58 C62 118.5(4) . . ?
C60 C59 C58 118.3(4) . . ?
C59 C60 C61 120.5(4) . . ?
C59 C60 C63 120.7(4) . . ?
C61 C60 C63 118.8(4) . . ?
C60 C61 C56 122.9(4) . . ?
F14' C62 F13' 111.1(16) . . ?
F14' C62 F14 125.3(11) . . ?
F13' C62 F14 35(2) . . ?
F14' C62 F13 42.5(17) . . ?
F13' C62 F13 128.5(12) . . ?
F14 C62 F13 113.6(10) . . ?
F14' C62 F15 59(2) . . ?
F13' C62 F15 69(3) . . ?
F14 C62 F15 103.7(8) . . ?
F13 C62 F15 101.5(9) . . ?
F14' C62 F15' 98.2(15) . . ?
F13' C62 F15' 95.8(19) . . ?
F14 C62 F15' 62.8(12) . . ?
F13 C62 F15' 59.9(10) . . ?
F15 C62 F15' 142.3(7) . . ?
F14' C62 C58 120.1(10) . . ?
F13' C62 C58 117.7(11) . . ?
F14 C62 C58 114.6(7) . . ?
F13 C62 C58 113.2(6) . . ?
F15 C62 C58 108.7(6) . . ?
F15' C62 C58 108.9(6) . . ?
F18' C63 F17' 118(2) . . ?
F18' C63 F18 91(3) . . ?
F17' C63 F18 47.4(18) . . ?
F18' C63 F16 103(4) . . ?
F17' C63 F16 61(3) . . ?
F18 C63 F16 103.9(9) . . ?
F18' C63 F17 26(3) . . ?
F17' C63 F17 136(2) . . ?
F18 C63 F17 116.3(9) . . ?
F16 C63 F17 96.1(5) . . ?
F18' C63 C60 125.7(18) . . ?
F17' C63 C60 114.8(15) . . ?
F18 C63 C60 116.9(7) . . ?
F16 C63 C60 112.5(5) . . ?
F17 C63 C60 109.1(6) . . ?
F18' C63 F16' 59(3) . . ?
F17' C63 F16' 100(2) . . ?
F18 C63 F16' 52.5(11) . . ?
F16 C63 F16' 146.6(9) . . ?
F17 C63 F16' 78.8(14) . . ?
C60 C63 F16' 100.2(8) . . ?
C69 C64 C65 115.8(3) . . ?
C69 C64 B 122.9(3) . . ?
C65 C64 B 121.2(3) . . ?
C66 C65 C64 122.2(4) . . ?
C65 C66 C67 120.4(4) . . ?
C65 C66 C70 121.1(5) . . ?
C67 C66 C70 118.5(4) . . ?
C68 C67 C66 118.6(4) . . ?
C67 C68 C69 120.9(4) . . ?
C67 C68 C71 120.5(4) . . ?
C69 C68 C71 118.6(4) . . ?
C68 C69 C64 122.0(4) . . ?
F20 C70 F21 110.9(6) . . ?
F20 C70 F19 106.3(5) . . ?
F21 C70 F19 101.4(4) . . ?
F20 C70 C66 115.0(4) . . ?
F21 C70 C66 112.2(4) . . ?
F19 C70 C66 110.0(5) . . ?
F22 C71 F24 112.8(8) . . ?
F22 C71 F23 109.7(7) . . ?
F24 C71 F23 92.2(7) . . ?
F22 C71 F23' 85.9(12) . . ?
F24 C71 F23' 113.8(11) . . ?
F23 C71 F23' 27.0(11) . . ?
F22 C71 F22' 13.4(13) . . ?
F24 C71 F22' 124.8(11) . . ?
F23 C71 F22' 112.3(9) . . ?
F23' C71 F22' 86.2(13) . . ?
F22 C71 F24' 80.8(11) . . ?
F24 C71 F24' 36.0(10) . . ?
F23 C71 F24' 119.5(10) . . ?
F23' C71 F24' 129.6(12) . . ?
F22' C71 F24' 90.9(13) . . ?
F22 C71 C68 116.7(5) . . ?
F24 C71 C68 110.9(5) . . ?
F23 C71 C68 112.0(7) . . ?
F23' C71 C68 114.8(11) . . ?
F22' C71 C68 104.5(10) . . ?
F24' C71 C68 114.6(6) . . ?
F18' F16' C63 36.9(15) . . ?
C63 F17' F18' 28.4(13) . . ?
C63 F18' F16' 84(2) . . ?
C63 F18' F17' 33.7(11) . . ?
F16' F18' F17' 82(2) . . ?
C2 N1 C5 106.8(3) . . ?
C2 N1 Pd 128.3(3) . . ?
C5 N1 Pd 124.9(2) . . ?
C7 N2 C10 106.4(3) . . ?
C7 N2 Pd 125.1(2) . . ?
C10 N2 Pd 124.9(2) . . ?
C15 N3 C12 105.9(3) . . ?
C15 N3 Pd 129.0(2) . . ?
C12 N3 Pd 125.1(2) . . ?
C29 P C31 103.4(2) . . ?
C29 P C30 103.6(3) . . ?
C31 P C30 102.7(3) . . ?
C29 P Pd 105.40(19) . . ?
C31 P Pd 106.46(17) . . ?
C30 P Pd 132.2(2) . . ?
N1 Pd N3 167.90(12) . . ?
N1 Pd N2 89.86(12) . . ?
N3 Pd N2 90.40(12) . . ?
N1 Pd P 93.38(9) . . ?
N3 Pd P 93.94(9) . . ?
N2 Pd P 141.48(8) . . ?
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
B C48 1.637(5) . ?
B C40 1.639(5) . ?
B C56 1.642(5) . ?
B C64 1.649(5) . ?
C1 C2 1.478(5) . ?
C2 N1 1.344(4) . ?
C2 C3 1.435(5) . ?
C3 C4 1.371(5) . ?
C3 C17 1.510(5) . ?
C4 C5 1.433(5) . ?
C4 C19 1.493(6) . ?
C5 C6 1.362(5) . ?
C5 N1 1.394(5) . ?
C6 C7 1.398(5) . ?
C7 N2 1.360(5) . ?
C7 C8 1.426(5) . ?
C8 C9 1.374(5) . ?
C8 C21 1.499(5) . ?
C9 C10 1.426(5) . ?
C9 C23 1.501(5) . ?
C10 N2 1.372(4) . ?
C10 C11 1.402(5) . ?
C11 C12 1.364(5) . ?
C12 N3 1.407(4) . ?
C12 C13 1.443(5) . ?
C13 C14 1.357(5) . ?
C13 C25 1.502(5) . ?
C14 C15 1.438(5) . ?
C14 C27 1.499(5) . ?
C15 N3 1.324(5) . ?
C15 C16 1.494(5) . ?
C17 C18 1.522(6) . ?
C19 C20 1.519(6) . ?
C21 C22 1.519(6) . ?
C23 C24 1.512(5) . ?
C25 C26' 1.410(15) . ?
C25 C26 1.426(7) . ?
C27 C28 1.502(6) . ?
C29 P 1.808(5) . ?
C30 P 1.816(5) . ?
C31 P 1.810(5) . ?
C40 C45 1.393(4) . ?
C40 C41 1.394(5) . ?
C41 C42 1.380(5) . ?
C42 C43 1.386(5) . ?
C42 C46 1.492(6) . ?
C43 C44 1.373(5) . ?
C44 C45 1.381(5) . ?
C44 C47 1.495(5) . ?
C46 F1' 1.201(17) . ?
C46 F2 1.227(10) . ?
C46 F2' 1.25(2) . ?
C46 F1 1.306(13) . ?
C46 F3 1.396(12) . ?
C46 F3' 1.460(15) . ?
C47 F6' 1.150(19) . ?
C47 F5' 1.18(2) . ?
C47 F6 1.191(16) . ?
C47 F4 1.389(16) . ?
C47 F4' 1.419(15) . ?
C47 F5 1.423(13) . ?
C48 C49 1.389(5) . ?
C48 C53 1.401(5) . ?
C49 C50 1.399(5) . ?
C50 C51 1.374(6) . ?
C50 C54 1.490(6) . ?
C51 C52 1.381(6) . ?
C52 C53 1.391(5) . ?
C52 C55 1.496(6) . ?
C54 F8' 1.18(3) . ?
C54 F9' 1.29(3) . ?
C54 F8 1.300(11) . ?
C54 F7' 1.31(2) . ?
C54 F9 1.324(11) . ?
C54 F7 1.330(12) . ?
C55 F11' 1.152(19) . ?
C55 F11 1.237(9) . ?
C55 F12 1.327(13) . ?
C55 F10 1.331(9) . ?
C55 F12' 1.351(15) . ?
C55 F10' 1.374(19) . ?
C56 C61 1.388(5) . ?
C56 C57 1.398(5) . ?
C57 C58 1.383(5) . ?
C58 C59 1.385(6) . ?
C58 C62 1.494(6) . ?
C59 C60 1.371(6) . ?
C60 C61 1.386(5) . ?
C60 C63 1.496(7) . ?
C62 F14' 1.150(17) . ?
C62 F13' 1.209(17) . ?
C62 F14 1.247(10) . ?
C62 F13 1.301(13) . ?
C62 F15 1.394(11) . ?
C62 F15' 1.414(13) . ?
C63 F18' 0.91(3) . ?
C63 F17' 1.06(2) . ?
C63 F18 1.258(10) . ?
C63 F16 1.382(9) . ?
C63 F17 1.413(9) . ?
C63 F16' 1.51(2) . ?
C64 C69 1.392(5) . ?
C64 C65 1.401(5) . ?
C65 C66 1.384(5) . ?
C66 C67 1.387(6) . ?
C66 C70 1.491(7) . ?
C67 C68 1.370(6) . ?
C68 C69 1.392(5) . ?
C68 C71 1.494(7) . ?
C70 F20 1.250(7) . ?
C70 F21 1.316(5) . ?
C70 F19 1.356(6) . ?
C71 F22 1.257(13) . ?
C71 F24 1.261(9) . ?
C71 F23 1.316(10) . ?
C71 F23' 1.332(19) . ?
C71 F22' 1.40(3) . ?
C71 F24' 1.442(18) . ?
F16' F18' 1.30(5) . ?
F17' F18' 1.69(3) . ?
N1 Pd 2.020(3) . ?
N2 Pd 2.052(3) . ?
N3 Pd 2.021(3) . ?
P Pd 2.3136(12) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 2.1(4) . . . . ?
C1 C2 C3 C4 -172.9(4) . . . . ?
N1 C2 C3 C17 -178.9(3) . . . . ?
C1 C2 C3 C17 6.1(6) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C17 C3 C4 C5 -178.1(4) . . . . ?
C2 C3 C4 C19 -179.2(4) . . . . ?
C17 C3 C4 C19 1.9(7) . . . . ?
C3 C4 C5 C6 167.8(4) . . . . ?
C19 C4 C5 C6 -12.2(6) . . . . ?
C3 C4 C5 N1 -3.4(4) . . . . ?
C19 C4 C5 N1 176.6(3) . . . . ?
N1 C5 C6 C7 -1.2(6) . . . . ?
C4 C5 C6 C7 -171.1(4) . . . . ?
C5 C6 C7 N2 0.2(6) . . . . ?
C5 C6 C7 C8 -173.7(4) . . . . ?
N2 C7 C8 C9 -1.6(4) . . . . ?
C6 C7 C8 C9 173.0(3) . . . . ?
N2 C7 C8 C21 -178.6(3) . . . . ?
C6 C7 C8 C21 -3.9(6) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C21 C8 C9 C10 177.1(4) . . . . ?
C7 C8 C9 C23 -174.1(3) . . . . ?
C21 C8 C9 C23 2.7(6) . . . . ?
C8 C9 C10 N2 1.2(4) . . . . ?
C23 C9 C10 N2 175.8(3) . . . . ?
C8 C9 C10 C11 -174.3(3) . . . . ?
C23 C9 C10 C11 0.2(6) . . . . ?
N2 C10 C11 C12 -3.3(6) . . . . ?
C9 C10 C11 C12 171.7(4) . . . . ?
C10 C11 C12 N3 2.5(6) . . . . ?
C10 C11 C12 C13 174.7(4) . . . . ?
C11 C12 C13 C14 -170.9(4) . . . . ?
N3 C12 C13 C14 2.4(4) . . . . ?
C11 C12 C13 C25 8.1(6) . . . . ?
N3 C12 C13 C25 -178.7(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C25 C13 C14 C15 -178.7(4) . . . . ?
C12 C13 C14 C27 -176.1(4) . . . . ?
C25 C13 C14 C27 5.0(7) . . . . ?
C13 C14 C15 N3 -2.9(4) . . . . ?
C27 C14 C15 N3 173.6(3) . . . . ?
C13 C14 C15 C16 170.9(4) . . . . ?
C27 C14 C15 C16 -12.6(6) . . . . ?
C4 C3 C17 C18 -61.6(6) . . . . ?
C2 C3 C17 C18 119.7(4) . . . . ?
C3 C4 C19 C20 105.0(5) . . . . ?
C5 C4 C19 C20 -75.0(5) . . . . ?
C9 C8 C21 C22 -94.4(5) . . . . ?
C7 C8 C21 C22 81.8(5) . . . . ?
C8 C9 C23 C24 95.0(5) . . . . ?
C10 C9 C23 C24 -78.4(5) . . . . ?
C14 C13 C25 C26' 79.2(9) . . . . ?
C12 C13 C25 C26' -99.5(9) . . . . ?
C14 C13 C25 C26 -112.9(5) . . . . ?
C12 C13 C25 C26 68.4(6) . . . . ?
C13 C14 C27 C28 101.9(5) . . . . ?
C15 C14 C27 C28 -73.7(5) . . . . ?
C48 B C40 C45 -49.2(4) . . . . ?
C56 B C40 C45 71.1(4) . . . . ?
C64 B C40 C45 -168.1(3) . . . . ?
C48 B C40 C41 136.5(3) . . . . ?
C56 B C40 C41 -103.2(4) . . . . ?
C64 B C40 C41 17.6(4) . . . . ?
C45 C40 C41 C42 1.8(5) . . . . ?
B C40 C41 C42 176.3(3) . . . . ?
C40 C41 C42 C43 -0.7(6) . . . . ?
C40 C41 C42 C46 177.2(4) . . . . ?
C41 C42 C43 C44 -0.6(6) . . . . ?
C46 C42 C43 C44 -178.5(4) . . . . ?
C42 C43 C44 C45 0.7(5) . . . . ?
C42 C43 C44 C47 179.0(4) . . . . ?
C43 C44 C45 C40 0.6(5) . . . . ?
C47 C44 C45 C40 -177.7(3) . . . . ?
C41 C40 C45 C44 -1.7(5) . . . . ?
B C40 C45 C44 -176.6(3) . . . . ?
C41 C42 C46 F1' -179(2) . . . . ?
C43 C42 C46 F1' -1(3) . . . . ?
C41 C42 C46 F2 -109.9(9) . . . . ?
C43 C42 C46 F2 68.0(10) . . . . ?
C41 C42 C46 F2' 44.7(13) . . . . ?
C43 C42 C46 F2' -137.5(12) . . . . ?
C41 C42 C46 F1 22.5(11) . . . . ?
C43 C42 C46 F1 -159.7(9) . . . . ?
C41 C42 C46 F3 134.2(7) . . . . ?
C43 C42 C46 F3 -47.9(8) . . . . ?
C41 C42 C46 F3' -61.1(13) . . . . ?
C43 C42 C46 F3' 116.8(12) . . . . ?
C43 C44 C47 F6' 50.4(16) . . . . ?
C45 C44 C47 F6' -131.3(16) . . . . ?
C43 C44 C47 F5' -71.4(14) . . . . ?
C45 C44 C47 F5' 106.9(14) . . . . ?
C43 C44 C47 F6 176.1(11) . . . . ?
C45 C44 C47 F6 -5.5(12) . . . . ?
C43 C44 C47 F4 -63.1(7) . . . . ?
C45 C44 C47 F4 115.2(7) . . . . ?
C43 C44 C47 F4' 169.2(6) . . . . ?
C45 C44 C47 F4' -12.5(7) . . . . ?
C43 C44 C47 F5 52.3(7) . . . . ?
C45 C44 C47 F5 -129.4(6) . . . . ?
C40 B C48 C49 -18.3(4) . . . . ?
C56 B C48 C49 -134.7(3) . . . . ?
C64 B C48 C49 105.1(4) . . . . ?
C40 B C48 C53 164.2(3) . . . . ?
C56 B C48 C53 47.8(4) . . . . ?
C64 B C48 C53 -72.3(4) . . . . ?
C53 C48 C49 C50 -1.5(5) . . . . ?
B C48 C49 C50 -179.0(3) . . . . ?
C48 C49 C50 C51 0.0(5) . . . . ?
C48 C49 C50 C54 179.4(4) . . . . ?
C49 C50 C51 C52 1.2(5) . . . . ?
C54 C50 C51 C52 -178.2(4) . . . . ?
C50 C51 C52 C53 -0.8(6) . . . . ?
C50 C51 C52 C55 -179.7(4) . . . . ?
C51 C52 C53 C48 -0.7(6) . . . . ?
C55 C52 C53 C48 178.2(4) . . . . ?
C49 C48 C53 C52 1.8(5) . . . . ?
B C48 C53 C52 179.5(3) . . . . ?
C51 C50 C54 F8' -116(2) . . . . ?
C49 C50 C54 F8' 64(2) . . . . ?
C51 C50 C54 F9' 118.2(14) . . . . ?
C49 C50 C54 F9' -61.2(15) . . . . ?
C51 C50 C54 F8 93.7(8) . . . . ?
C49 C50 C54 F8 -85.7(8) . . . . ?
C51 C50 C54 F7' 11.7(17) . . . . ?
C49 C50 C54 F7' -167.7(17) . . . . ?
C51 C50 C54 F9 -28.5(8) . . . . ?
C49 C50 C54 F9 152.1(7) . . . . ?
C51 C50 C54 F7 -145.5(8) . . . . ?
C49 C50 C54 F7 35.1(9) . . . . ?
C51 C52 C55 F11' -108(3) . . . . ?
C53 C52 C55 F11' 73(3) . . . . ?
C51 C52 C55 F11 89.7(10) . . . . ?
C53 C52 C55 F11 -89.2(10) . . . . ?
C51 C52 C55 F12 -146.7(9) . . . . ?
C53 C52 C55 F12 34.4(10) . . . . ?
C51 C52 C55 F10 -35.4(11) . . . . ?
C53 C52 C55 F10 145.7(9) . . . . ?
C51 C52 C55 F12' 23(2) . . . . ?
C53 C52 C55 F12' -156(2) . . . . ?
C51 C52 C55 F10' 127.4(16) . . . . ?
C53 C52 C55 F10' -51.5(17) . . . . ?
C48 B C56 C61 22.1(4) . . . . ?
C40 B C56 C61 -99.0(4) . . . . ?
C64 B C56 C61 138.8(3) . . . . ?
C48 B C56 C57 -162.4(3) . . . . ?
C40 B C56 C57 76.4(4) . . . . ?
C64 B C56 C57 -45.7(4) . . . . ?
C61 C56 C57 C58 -2.6(5) . . . . ?
B C56 C57 C58 -178.4(3) . . . . ?
C56 C57 C58 C59 1.6(6) . . . . ?
C56 C57 C58 C62 -177.8(4) . . . . ?
C57 C58 C59 C60 0.1(6) . . . . ?
C62 C58 C59 C60 179.6(5) . . . . ?
C58 C59 C60 C61 -0.6(6) . . . . ?
C58 C59 C60 C63 179.5(5) . . . . ?
C59 C60 C61 C56 -0.5(6) . . . . ?
C63 C60 C61 C56 179.3(5) . . . . ?
C57 C56 C61 C60 2.1(5) . . . . ?
B C56 C61 C60 177.8(3) . . . . ?
C57 C58 C62 F14' -55(3) . . . . ?
C59 C58 C62 F14' 126(3) . . . . ?
C57 C58 C62 F13' 165(3) . . . . ?
C59 C58 C62 F13' -15(3) . . . . ?
C57 C58 C62 F14 125.2(11) . . . . ?
C59 C58 C62 F14 -54.2(12) . . . . ?
C57 C58 C62 F13 -7.3(14) . . . . ?
C59 C58 C62 F13 173.2(12) . . . . ?
C57 C58 C62 F15 -119.3(8) . . . . ?
C59 C58 C62 F15 61.3(10) . . . . ?
C57 C58 C62 F15' 57.3(18) . . . . ?
C59 C58 C62 F15' -122.2(18) . . . . ?
C59 C60 C63 F18' -84(5) . . . . ?
C61 C60 C63 F18' 96(5) . . . . ?
C59 C60 C63 F17' 81(3) . . . . ?
C61 C60 C63 F17' -98(3) . . . . ?
C59 C60 C63 F18 28.5(14) . . . . ?
C61 C60 C63 F18 -151.4(11) . . . . ?
C59 C60 C63 F16 148.6(6) . . . . ?
C61 C60 C63 F16 -31.3(9) . . . . ?
C59 C60 C63 F17 -106.0(6) . . . . ?
C61 C60 C63 F17 74.1(6) . . . . ?
C59 C60 C63 F16' -24.5(17) . . . . ?
C61 C60 C63 F16' 155.7(14) . . . . ?
C48 B C64 C69 98.0(4) . . . . ?
C40 B C64 C69 -139.0(3) . . . . ?
C56 B C64 C69 -22.1(5) . . . . ?
C48 B C64 C65 -78.4(4) . . . . ?
C40 B C64 C65 44.5(4) . . . . ?
C56 B C64 C65 161.4(3) . . . . ?
C69 C64 C65 C66 2.2(5) . . . . ?
B C64 C65 C66 178.9(3) . . . . ?
C64 C65 C66 C67 -1.0(6) . . . . ?
C64 C65 C66 C70 176.9(4) . . . . ?
C65 C66 C67 C68 -1.0(6) . . . . ?
C70 C66 C67 C68 -178.9(4) . . . . ?
C66 C67 C68 C69 1.5(6) . . . . ?
C66 C67 C68 C71 179.5(4) . . . . ?
C67 C68 C69 C64 -0.2(6) . . . . ?
C71 C68 C69 C64 -178.2(3) . . . . ?
C65 C64 C69 C68 -1.6(5) . . . . ?
B C64 C69 C68 -178.3(3) . . . . ?
C65 C66 C70 F20 8.5(7) . . . . ?
C67 C66 C70 F20 -173.6(5) . . . . ?
C65 C66 C70 F21 -119.4(5) . . . . ?
C67 C66 C70 F21 58.5(6) . . . . ?
C65 C66 C70 F19 128.4(5) . . . . ?
C67 C66 C70 F19 -53.7(6) . . . . ?
C67 C68 C71 F22 124.2(8) . . . . ?
C69 C68 C71 F22 -57.8(8) . . . . ?
C67 C68 C71 F24 -104.9(6) . . . . ?
C69 C68 C71 F24 73.2(7) . . . . ?
C67 C68 C71 F23 -3.5(7) . . . . ?
C69 C68 C71 F23 174.6(5) . . . . ?
C67 C68 C71 F23' 25.9(13) . . . . ?
C69 C68 C71 F23' -156.1(12) . . . . ?
C67 C68 C71 F22' 118.4(9) . . . . ?
C69 C68 C71 F22' -63.6(10) . . . . ?
C67 C68 C71 F24' -143.9(11) . . . . ?
C69 C68 C71 F24' 34.2(12) . . . . ?
F17' C63 F16' F18' 117(3) . . . . ?
F18 C63 F16' F18' 118(2) . . . . ?
F16 C63 F16' F18' 66(4) . . . . ?
F17 C63 F16' F18' -18(2) . . . . ?
C60 C63 F16' F18' -126(2) . . . . ?
F18 C63 F17' F18' -62(5) . . . . ?
F16 C63 F17' F18' 90(4) . . . . ?
F17 C63 F17' F18' 24(5) . . . . ?
C60 C63 F17' F18' -167(4) . . . . ?
F16' C63 F17' F18' -60(4) . . . . ?
F17' C63 F18' F16' -85(4) . . . . ?
F18 C63 F18' F16' -44.4(16) . . . . ?
F16 C63 F18' F16' -148.8(19) . . . . ?
F17 C63 F18' F16' 135(8) . . . . ?
C60 C63 F18' F16' 80(3) . . . . ?
F18 C63 F18' F17' 40(3) . . . . ?
F16 C63 F18' F17' -64(3) . . . . ?
F17 C63 F18' F17' -140(6) . . . . ?
C60 C63 F18' F17' 165(5) . . . . ?
F16' C63 F18' F17' 85(4) . . . . ?
C63 F16' F18' F17' -33.9(12) . . . . ?
C63 F17' F18' F16' 91(4) . . . . ?
C3 C2 N1 C5 -4.2(4) . . . . ?
C1 C2 N1 C5 171.0(3) . . . . ?
C3 C2 N1 Pd 173.9(2) . . . . ?
C1 C2 N1 Pd -10.9(5) . . . . ?
C6 C5 N1 C2 -166.7(3) . . . . ?
C4 C5 N1 C2 4.7(4) . . . . ?
C6 C5 N1 Pd 15.1(5) . . . . ?
C4 C5 N1 Pd -173.5(2) . . . . ?
C6 C7 N2 C10 -172.4(3) . . . . ?
C8 C7 N2 C10 2.4(4) . . . . ?
C6 C7 N2 Pd -13.0(5) . . . . ?
C8 C7 N2 Pd 161.7(2) . . . . ?
C11 C10 N2 C7 173.4(3) . . . . ?
C9 C10 N2 C7 -2.2(4) . . . . ?
C11 C10 N2 Pd 14.0(5) . . . . ?
C9 C10 N2 Pd -161.6(2) . . . . ?
C14 C15 N3 C12 4.3(4) . . . . ?
C16 C15 N3 C12 -169.5(4) . . . . ?
C14 C15 N3 Pd -173.5(2) . . . . ?
C16 C15 N3 Pd 12.7(6) . . . . ?
C11 C12 N3 C15 169.4(4) . . . . ?
C13 C12 N3 C15 -4.1(4) . . . . ?
C11 C12 N3 Pd -12.7(5) . . . . ?
C13 C12 N3 Pd 173.9(2) . . . . ?
C2 N1 Pd N3 71.2(7) . . . . ?
C5 N1 Pd N3 -111.0(6) . . . . ?
C2 N1 Pd N2 162.4(3) . . . . ?
C5 N1 Pd N2 -19.8(3) . . . . ?
C2 N1 Pd P -56.0(3) . . . . ?
C5 N1 Pd P 121.8(3) . . . . ?
C15 N3 Pd N1 -74.6(7) . . . . ?
C12 N3 Pd N1 107.9(6) . . . . ?
C15 N3 Pd N2 -165.8(3) . . . . ?
C12 N3 Pd N2 16.7(3) . . . . ?
C15 N3 Pd P 52.5(3) . . . . ?
C12 N3 Pd P -125.0(3) . . . . ?
C7 N2 Pd N1 19.0(3) . . . . ?
C10 N2 Pd N1 174.6(3) . . . . ?
C7 N2 Pd N3 -173.1(3) . . . . ?
C10 N2 Pd N3 -17.4(3) . . . . ?
C7 N2 Pd P -76.3(3) . . . . ?
C10 N2 Pd P 79.4(3) . . . . ?
C29 P Pd N1 -145.8(2) . . . . ?
C31 P Pd N1 -36.47(19) . . . . ?
C30 P Pd N1 88.9(3) . . . . ?
C29 P Pd N3 43.8(2) . . . . ?
C31 P Pd N3 153.17(18) . . . . ?
C30 P Pd N3 -81.5(3) . . . . ?
C29 P Pd N2 -51.8(3) . . . . ?
C31 P Pd N2 57.6(2) . . . . ?
C30 P Pd N2 -177.1(3) . . . . ?
loop_
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1 PubChem 168350361
