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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/7/10/38/7103872.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_7103872
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            'C66 H68 B F24 N3 P2 Pd'
_chemical_formula_weight         1538.38
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.9710(10)
_cell_angle_beta                 97.2310(10)
_cell_angle_gamma                105.8260(10)
_cell_formula_units_Z            2
_cell_length_a                   14.5341(11)
_cell_length_b                   15.1714(11)
_cell_length_c                   17.1442(12)
_cell_measurement_reflns_used    7929
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.316
_cell_measurement_theta_min      5.558
_cell_volume                     3570.0(4)
_computing_cell_refinement       'SAINT-NT V6.0'
_computing_data_collection       'SMART-NT V5.6'
_computing_data_reduction        'SAINT-NT V6.0'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67837
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.0 (Sheldrick 2000)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         14572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0423
_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)+(0.0431P)²+2.6821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                13891
_reflns_number_total             14572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305547g.txt
_cod_data_source_block           bispme3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103872
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
B1 B 0.50496(19) 0.22857(18) 0.82508(15) 0.0315(5) Uani 1 1 d . . .
C1 C 1.0357(2) 0.69053(19) 0.87117(15) 0.0421(6) Uani 1 1 d . . .
H1A H 1.0814 0.7412 0.9088 0.063 Uiso 1 1 calc R . .
H1B H 1.0326 0.6316 0.8908 0.063 Uiso 1 1 calc R . .
H1C H 0.9713 0.7001 0.8657 0.063 Uiso 1 1 calc R . .
C2 C 1.06867(17) 0.68858(16) 0.79264(14) 0.0347(5) Uani 1 1 d . . .
C3 C 1.14536(18) 0.65218(17) 0.77099(16) 0.0384(5) Uani 1 1 d . . .
C4 C 1.15236(17) 0.66574(16) 0.69427(16) 0.0357(5) Uani 1 1 d . . .
C5 C 1.08214(17) 0.71305(16) 0.66905(14) 0.0326(5) Uani 1 1 d . . .
C6 C 1.07296(17) 0.74427(17) 0.59681(14) 0.0343(5) Uani 1 1 d . . .
H6 H 1.1170 0.7323 0.5635 0.041 Uiso 1 1 calc R . .
C7 C 1.00922(17) 0.79106(17) 0.56374(14) 0.0339(5) Uani 1 1 d . . .
C8 C 1.00261(17) 0.82255(18) 0.48738(14) 0.0353(5) Uani 1 1 d . . .
C9 C 0.92746(17) 0.86122(17) 0.48254(14) 0.0339(5) Uani 1 1 d . . .
C10 C 0.88962(17) 0.85166(17) 0.55616(13) 0.0333(5) Uani 1 1 d . . .
C11 C 0.80872(17) 0.87581(17) 0.57918(13) 0.0329(5) Uani 1 1 d . . .
H11 H 0.7794 0.9073 0.5429 0.039 Uiso 1 1 calc R . .
C12 C 0.76528(17) 0.86146(16) 0.64531(13) 0.0316(5) Uani 1 1 d . . .
C13 C 0.67856(17) 0.88583(17) 0.65916(14) 0.0342(5) Uani 1 1 d . . .
C14 C 0.65602(17) 0.85810(17) 0.72899(14) 0.0343(5) Uani 1 1 d . . .
C15 C 0.72925(16) 0.81851(16) 0.76019(13) 0.0316(5) Uani 1 1 d . . .
C16 C 0.73608(19) 0.7828(2) 0.83778(15) 0.0416(6) Uani 1 1 d . . .
H16A H 0.7916 0.7578 0.8443 0.062 Uiso 1 1 calc R . .
H16B H 0.6765 0.7338 0.8390 0.062 Uiso 1 1 calc R . .
H16C H 0.7446 0.8334 0.8810 0.062 Uiso 1 1 calc R . .
C17 C 1.2017(2) 0.6054(2) 0.82408(19) 0.0515(7) Uani 1 1 d . . .
H17A H 1.2065 0.6327 0.8800 0.062 Uiso 1 1 calc R . .
H17B H 1.2682 0.6179 0.8115 0.062 Uiso 1 1 calc R . .
C18 C 1.1564(3) 0.5017(2) 0.8157(2) 0.0714(10) Uani 1 1 d . . .
H18A H 1.0903 0.4887 0.8278 0.107 Uiso 1 1 calc R . .
H18B H 1.1951 0.4755 0.8527 0.107 Uiso 1 1 calc R . .
H18C H 1.1546 0.4737 0.7612 0.107 Uiso 1 1 calc R . .
C19 C 1.21486(19) 0.63262(19) 0.64140(18) 0.0448(6) Uani 1 1 d . . .
H19A H 1.2676 0.6175 0.6747 0.054 Uiso 1 1 calc R . .
H19B H 1.2449 0.6832 0.6123 0.054 Uiso 1 1 calc R . .
C20 C 1.1582(2) 0.5480(2) 0.5820(2) 0.0588(8) Uani 1 1 d . . .
H20A H 1.1302 0.4970 0.6106 0.088 Uiso 1 1 calc R . .
H20B H 1.2016 0.5296 0.5485 0.088 Uiso 1 1 calc R . .
H20C H 1.1061 0.5627 0.5487 0.088 Uiso 1 1 calc R . .
C21 C 1.0663(2) 0.8125(2) 0.42598(16) 0.0509(7) Uani 1 1 d . . .
H21A H 1.1329 0.8208 0.4534 0.061 Uiso 1 1 calc R . .
H21B H 1.0690 0.8621 0.3924 0.061 Uiso 1 1 calc R . .
C22 C 1.0308(3) 0.7192(4) 0.3731(3) 0.0989(16) Uani 1 1 d . . .
H22A H 1.0281 0.6697 0.4060 0.148 Uiso 1 1 calc R . .
H22B H 1.0755 0.7161 0.3353 0.148 Uiso 1 1 calc R . .
H22C H 0.9660 0.7116 0.3440 0.148 Uiso 1 1 calc R . .
C23 C 0.8885(2) 0.9041(2) 0.41581(16) 0.0483(7) Uani 1 1 d . . .
H23A H 0.9401 0.9252 0.3836 0.058 Uiso 1 1 calc R . .
H23B H 0.8718 0.9594 0.4385 0.058 Uiso 1 1 calc R . .
C24 C 0.8000(3) 0.8396(3) 0.3619(2) 0.0757(11) Uani 1 1 d . . .
H24A H 0.8162 0.7855 0.3379 0.114 Uiso 1 1 calc R . .
H24B H 0.7785 0.8722 0.3199 0.114 Uiso 1 1 calc R . .
H24C H 0.7479 0.8195 0.3930 0.114 Uiso 1 1 calc R . .
C25 C 0.62575(19) 0.9361(2) 0.60680(16) 0.0435(6) Uani 1 1 d . . .
H25A H 0.5557 0.9146 0.6095 0.052 Uiso 1 1 calc R . .
H25B H 0.6342 0.9210 0.5511 0.052 Uiso 1 1 calc R . .
C26 C 0.6627(3) 1.0407(2) 0.6315(2) 0.0637(9) Uani 1 1 d . . .
H26A H 0.6546 1.0559 0.6867 0.096 Uiso 1 1 calc R . .
H26B H 0.6257 1.0708 0.5969 0.096 Uiso 1 1 calc R . .
H26C H 0.7314 1.0625 0.6268 0.096 Uiso 1 1 calc R . .
C27 C 0.56706(18) 0.8583(2) 0.76536(17) 0.0439(6) Uani 1 1 d . . .
H27A H 0.5469 0.9137 0.7544 0.053 Uiso 1 1 calc R . .
H27B H 0.5821 0.8614 0.8237 0.053 Uiso 1 1 calc R . .
C28 C 0.4841(2) 0.7707(2) 0.7312(2) 0.0535(7) Uani 1 1 d . . .
H28A H 0.4619 0.7730 0.6753 0.080 Uiso 1 1 calc R . .
H28B H 0.4304 0.7671 0.7612 0.080 Uiso 1 1 calc R . .
H28C H 0.5071 0.7161 0.7354 0.080 Uiso 1 1 calc R . .
C29 C 0.7131(3) 0.5716(3) 0.7256(3) 0.0840(13) Uani 1 1 d . . .
H29A H 0.6791 0.5085 0.6992 0.126 Uiso 1 1 calc R . .
H29B H 0.6679 0.6092 0.7245 0.126 Uiso 1 1 calc R . .
H29C H 0.7387 0.5697 0.7809 0.126 Uiso 1 1 calc R . .
C30 C 0.7503(4) 0.6184(3) 0.5757(2) 0.0960(16) Uani 1 1 d . . .
H30A H 0.7983 0.6403 0.5413 0.144 Uiso 1 1 calc R . .
H30B H 0.7075 0.6582 0.5774 0.144 Uiso 1 1 calc R . .
H30C H 0.7119 0.5546 0.5546 0.144 Uiso 1 1 calc R . .
C31 C 0.8720(3) 0.5327(2) 0.6642(3) 0.0730(11) Uani 1 1 d . . .
H31A H 0.8242 0.4736 0.6407 0.109 Uiso 1 1 calc R . .
H31B H 0.9035 0.5266 0.7165 0.109 Uiso 1 1 calc R . .
H31C H 0.9208 0.5493 0.6295 0.109 Uiso 1 1 calc R . .
C32 C 1.1283(2) 0.9400(2) 0.7972(3) 0.0779(12) Uani 1 1 d . . .
H32A H 1.1412 0.9353 0.7424 0.117 Uiso 1 1 calc R . .
H32B H 1.1531 0.8958 0.8249 0.117 Uiso 1 1 calc R . .
H32C H 1.1606 1.0030 0.8247 0.117 Uiso 1 1 calc R . .
C33 C 0.9865(3) 0.9386(2) 0.90014(16) 0.0548(8) Uani 1 1 d . . .
H33A H 1.0289 1.0005 0.9229 0.082 Uiso 1 1 calc R . .
H33B H 1.0046 0.8924 0.9299 0.082 Uiso 1 1 calc R . .
H33C H 0.9191 0.9362 0.9034 0.082 Uiso 1 1 calc R . .
C34 C 0.9677(2) 1.00805(18) 0.75405(17) 0.0489(7) Uani 1 1 d . . .
H34A H 1.0112 1.0673 0.7819 0.073 Uiso 1 1 calc R . .
H34B H 0.9006 1.0051 0.7595 0.073 Uiso 1 1 calc R . .
H34C H 0.9740 1.0026 0.6976 0.073 Uiso 1 1 calc R . .
C35 C 0.45004(16) 0.11747(16) 0.79975(13) 0.0301(5) Uani 1 1 d . . .
C36 C 0.43447(17) 0.05963(16) 0.85872(14) 0.0328(5) Uani 1 1 d . . .
H36 H 0.4580 0.0858 0.9128 0.039 Uiso 1 1 calc R . .
C37 C 0.38605(16) -0.03418(17) 0.84087(14) 0.0322(5) Uani 1 1 d . . .
C38 C 0.35048(15) -0.07539(16) 0.76238(14) 0.0307(5) Uani 1 1 d . . .
H38 H 0.3166 -0.1395 0.7499 0.037 Uiso 1 1 calc R . .
C39 C 0.36608(16) -0.02009(16) 0.70308(13) 0.0301(5) Uani 1 1 d . A .
C40 C 0.41473(16) 0.07413(16) 0.72153(13) 0.0298(5) Uani 1 1 d . . .
H40 H 0.4242 0.1101 0.6795 0.036 Uiso 1 1 calc R . .
C41 C 0.3745(2) -0.09236(19) 0.90631(16) 0.0430(6) Uani 1 1 d . . .
C42 C 0.32888(19) -0.06067(17) 0.61782(15) 0.0389(6) Uani 1 1 d . . .
C43 C 0.50034(17) 0.28319(15) 0.74723(13) 0.0317(5) Uani 1 1 d . . .
C44 C 0.55533(18) 0.26989(16) 0.68751(14) 0.0351(5) Uani 1 1 d . . .
H44 H 0.5959 0.2307 0.6940 0.042 Uiso 1 1 calc R . .
C45 C 0.5525(2) 0.31196(17) 0.61926(15) 0.0398(6) Uani 1 1 d . B .
C46 C 0.4956(2) 0.37081(17) 0.60816(15) 0.0437(6) Uani 1 1 d . . .
H46 H 0.4931 0.3993 0.5615 0.052 Uiso 1 1 calc R . .
C47 C 0.4423(2) 0.38709(17) 0.66699(15) 0.0416(6) Uani 1 1 d . C .
C48 C 0.44503(18) 0.34397(16) 0.73486(14) 0.0357(5) Uani 1 1 d . . .
H48 H 0.4078 0.3565 0.7741 0.043 Uiso 1 1 calc R . .
C49 C 0.6100(3) 0.2926(2) 0.55662(18) 0.0541(8) Uani 1 1 d . . .
C50 C 0.3795(3) 0.4501(2) 0.65661(19) 0.0624(9) Uani 1 1 d . . .
C51 C 0.44784(17) 0.26692(16) 0.89206(14) 0.0319(5) Uani 1 1 d . . .
C52 C 0.34670(18) 0.24529(17) 0.87762(14) 0.0356(5) Uani 1 1 d . . .
H52 H 0.3124 0.2064 0.8299 0.043 Uiso 1 1 calc R . .
C53 C 0.29442(18) 0.27846(17) 0.93040(15) 0.0364(5) Uani 1 1 d . D .
C54 C 0.34144(19) 0.33490(17) 1.00076(15) 0.0375(5) Uani 1 1 d . . .
H54 H 0.3062 0.3583 1.0368 0.045 Uiso 1 1 calc R . .
C55 C 0.44138(18) 0.35619(16) 1.01709(14) 0.0349(5) Uani 1 1 d . . .
C56 C 0.49322(18) 0.32227(16) 0.96434(13) 0.0334(5) Uani 1 1 d . . .
H56 H 0.5617 0.3372 0.9779 0.040 Uiso 1 1 calc R . .
C57 C 0.1860(2) 0.2498(2) 0.91244(19) 0.0513(7) Uani 1 1 d . . .
C58 C 0.4953(2) 0.4146(2) 1.09343(15) 0.0456(6) Uani 1 1 d . . .
C59 C 0.62008(17) 0.24703(17) 0.85920(13) 0.0330(5) Uani 1 1 d . . .
C60 C 0.68071(18) 0.33850(17) 0.87706(14) 0.0364(5) Uani 1 1 d . . .
H60 H 0.6532 0.3878 0.8703 0.044 Uiso 1 1 calc R . .
C61 C 0.77921(19) 0.35944(19) 0.90417(15) 0.0415(6) Uani 1 1 d . E .
C62 C 0.82273(18) 0.2895(2) 0.91285(16) 0.0436(6) Uani 1 1 d . . .
H62 H 0.8904 0.3037 0.9307 0.052 Uiso 1 1 calc R . .
C63 C 0.76541(19) 0.19881(19) 0.89502(15) 0.0405(6) Uani 1 1 d . F .
C64 C 0.66578(18) 0.17812(18) 0.86929(14) 0.0360(5) Uani 1 1 d . . .
H64 H 0.6279 0.1151 0.8583 0.043 Uiso 1 1 calc R . .
C65 C 0.8405(2) 0.4578(2) 0.9224(2) 0.0590(8) Uani 1 1 d . . .
C66 C 0.8120(2) 0.1230(3) 0.9036(2) 0.0588(8) Uani 1 1 d . . .
F1 F 0.37091(19) -0.04582(14) 0.97495(11) 0.0827(7) Uani 1 1 d . . .
F2 F 0.45019(17) -0.12438(19) 0.92379(14) 0.0900(8) Uani 1 1 d . . .
F3 F 0.29757(17) -0.16449(14) 0.89047(12) 0.0835(7) Uani 1 1 d . . .
F4 F 0.3983(7) -0.0280(6) 0.5707(5) 0.0582(15) Uani 0.63(5) 1 d P A 1
F5 F 0.3113(10) -0.1509(5) 0.6024(6) 0.059(2) Uani 0.63(5) 1 d P A 1
F6 F 0.2533(13) -0.0388(15) 0.5854(8) 0.077(5) Uani 0.63(5) 1 d P A 1
F4' F 0.329(2) -0.1468(11) 0.6043(11) 0.075(5) Uani 0.37(5) 1 d P A 2
F5' F 0.362(3) -0.0130(16) 0.5687(7) 0.083(9) Uani 0.37(5) 1 d P A 2
F6' F 0.2300(10) -0.0693(13) 0.6064(13) 0.064(3) Uani 0.37(5) 1 d P A 2
F7 F 0.6985(3) 0.2889(6) 0.5877(3) 0.090(2) Uani 0.727(13) 1 d P B 1
F8 F 0.5723(4) 0.2113(4) 0.5151(4) 0.083(2) Uani 0.727(13) 1 d P B 1
F9 F 0.6271(8) 0.3540(6) 0.5086(5) 0.116(4) Uani 0.727(13) 1 d P B 1
F7' F 0.5514(10) 0.269(3) 0.4834(7) 0.137(10) Uani 0.273(13) 1 d P B 2
F8' F 0.6668(17) 0.3653(12) 0.5444(14) 0.114(10) Uani 0.273(13) 1 d P B 2
F9' F 0.648(3) 0.234(2) 0.5622(18) 0.199(17) Uani 0.273(13) 1 d P B 2
F10 F 0.3993(5) 0.5038(6) 0.6018(4) 0.082(2) Uani 0.663(17) 1 d P C 1
F11 F 0.2848(4) 0.4011(4) 0.6286(5) 0.089(2) Uani 0.663(17) 1 d P C 1
F12 F 0.3761(9) 0.5010(7) 0.7211(4) 0.108(4) Uani 0.663(17) 1 d P C 1
F10' F 0.3442(16) 0.4673(17) 0.7179(10) 0.106(7) Uani 0.337(17) 1 d P C 2
F11' F 0.4433(16) 0.5386(10) 0.657(2) 0.156(10) Uani 0.337(17) 1 d P C 2
F12' F 0.326(3) 0.433(2) 0.5980(12) 0.199(15) Uani 0.337(17) 1 d P C 2
F13 F 0.1480(12) 0.3123(10) 0.9401(12) 0.085(4) Uani 0.52(3) 1 d P D 1
F14 F 0.1498(10) 0.1722(11) 0.9427(15) 0.111(5) Uani 0.52(3) 1 d P D 1
F15 F 0.1499(9) 0.2301(15) 0.8369(6) 0.102(5) Uani 0.52(3) 1 d P D 1
F13' F 0.1455(9) 0.1635(7) 0.9126(15) 0.093(5) Uani 0.48(3) 1 d P D 2
F14' F 0.1542(11) 0.2645(19) 0.8420(10) 0.111(5) Uani 0.48(3) 1 d P D 2
F15' F 0.1451(12) 0.2899(18) 0.9644(17) 0.111(6) Uani 0.48(3) 1 d P D 2
F16 F 0.5268(2) 0.36507(16) 1.14352(12) 0.1086(10) Uani 1 1 d . . .
F17 F 0.44321(17) 0.4565(2) 1.13145(15) 0.1230(12) Uani 1 1 d . . .
F18 F 0.57282(15) 0.47885(14) 1.08502(11) 0.0734(6) Uani 1 1 d . . .
F19 F 0.7962(6) 0.5208(6) 0.9126(7) 0.101(3) Uani 0.703(19) 1 d P E 1
F20 F 0.8849(8) 0.4799(6) 0.9973(4) 0.111(3) Uani 0.703(19) 1 d P E 1
F21 F 0.9114(6) 0.4765(3) 0.8803(7) 0.108(3) Uani 0.703(19) 1 d P E 1
F19' F 0.9180(12) 0.4724(13) 0.9661(18) 0.119(10) Uani 0.297(19) 1 d P E 2
F20' F 0.861(2) 0.4829(15) 0.8522(10) 0.178(11) Uani 0.297(19) 1 d P E 2
F21' F 0.7916(18) 0.5086(14) 0.948(3) 0.175(15) Uani 0.297(19) 1 d P E 2
F22 F 0.9033(3) 0.1441(3) 0.8923(6) 0.083(2) Uani 0.677(16) 1 d P F 1
F23 F 0.7673(6) 0.0448(6) 0.8597(7) 0.103(4) Uani 0.677(16) 1 d P F 1
F24 F 0.8211(5) 0.1045(5) 0.9794(3) 0.088(2) Uani 0.677(16) 1 d P F 1
F22' F 0.7479(14) 0.0416(12) 0.8903(17) 0.113(7) Uani 0.323(16) 1 d P F 2
F23' F 0.867(2) 0.1302(15) 0.9620(17) 0.190(13) Uani 0.323(16) 1 d P F 2
F24' F 0.858(3) 0.119(2) 0.8389(19) 0.179(11) Uani 0.323(16) 1 d P F 2
N1 N 1.03036(14) 0.72339(13) 0.73270(11) 0.0312(4) Uani 1 1 d . . .
N2 N 0.94113(15) 0.81044(15) 0.60377(12) 0.0374(5) Uani 1 1 d . . .
N3 N 0.79358(13) 0.81897(13) 0.71095(11) 0.0291(4) Uani 1 1 d . . .
P1 P 0.81174(5) 0.62193(5) 0.67465(4) 0.03872(15) Uani 1 1 d . . .
P2 P 0.99949(4) 0.91407(4) 0.79668(4) 0.03249(13) Uani 1 1 d . . .
Pd1 Pd 0.911330(12) 0.770703(11) 0.725859(9) 0.02584(6) 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
C59 B1 C35 111.06(19) . . ?
C59 B1 C43 106.36(19) . . ?
C35 B1 C43 110.55(19) . . ?
C59 B1 C51 111.90(19) . . ?
C35 B1 C51 106.64(19) . . ?
C43 B1 C51 110.39(19) . . ?
N1 C2 C3 111.2(2) . . ?
N1 C2 C1 122.6(2) . . ?
C3 C2 C1 126.2(2) . . ?
C4 C3 C2 106.6(2) . . ?
C4 C3 C17 128.5(2) . . ?
C2 C3 C17 124.8(2) . . ?
C3 C4 C5 107.5(2) . . ?
C3 C4 C19 127.8(2) . . ?
C5 C4 C19 124.6(2) . . ?
C6 C5 N1 128.1(2) . . ?
C6 C5 C4 124.1(2) . . ?
N1 C5 C4 107.7(2) . . ?
C5 C6 C7 131.0(2) . . ?
N2 C7 C6 120.9(2) . . ?
N2 C7 C8 110.3(2) . . ?
C6 C7 C8 128.8(2) . . ?
C9 C8 C7 106.3(2) . . ?
C9 C8 C21 128.2(2) . . ?
C7 C8 C21 125.5(2) . . ?
C8 C9 C10 106.0(2) . . ?
C8 C9 C23 128.9(2) . . ?
C10 C9 C23 125.1(2) . . ?
N2 C10 C11 121.1(2) . . ?
N2 C10 C9 110.3(2) . . ?
C11 C10 C9 128.6(2) . . ?
C12 C11 C10 130.8(2) . . ?
C11 C12 N3 127.9(2) . . ?
C11 C12 C13 124.8(2) . . ?
N3 C12 C13 107.32(19) . . ?
C14 C13 C12 107.6(2) . . ?
C14 C13 C25 126.6(2) . . ?
C12 C13 C25 125.7(2) . . ?
C13 C14 C15 107.1(2) . . ?
C13 C14 C27 128.3(2) . . ?
C15 C14 C27 124.3(2) . . ?
N3 C15 C14 111.1(2) . . ?
N3 C15 C16 123.2(2) . . ?
C14 C15 C16 125.7(2) . . ?
C3 C17 C18 113.3(3) . . ?
C4 C19 C20 112.5(2) . . ?
C8 C21 C22 113.0(3) . . ?
C9 C23 C24 113.9(3) . . ?
C13 C25 C26 111.9(2) . . ?
C14 C27 C28 110.5(2) . . ?
C40 C35 C36 115.7(2) . . ?
C40 C35 B1 124.3(2) . . ?
C36 C35 B1 120.0(2) . . ?
C37 C36 C35 122.4(2) . . ?
C36 C37 C38 120.7(2) . . ?
C36 C37 C41 119.7(2) . . ?
C38 C37 C41 119.6(2) . . ?
C39 C38 C37 118.0(2) . . ?
C38 C39 C40 120.9(2) . . ?
C38 C39 C42 120.2(2) . . ?
C40 C39 C42 118.8(2) . . ?
C39 C40 C35 122.3(2) . . ?
F3 C41 F1 107.4(2) . . ?
F3 C41 F2 106.6(3) . . ?
F1 C41 F2 102.8(3) . . ?
F3 C41 C37 113.6(2) . . ?
F1 C41 C37 113.3(2) . . ?
F2 C41 C37 112.3(2) . . ?
F5' C42 F4' 114.5(18) . . ?
F5' C42 F6 77.6(14) . . ?
F4' C42 F6 117.9(10) . . ?
F5' C42 F5 118.6(16) . . ?
F4' C42 F5 10.7(14) . . ?
F6 C42 F5 108.2(8) . . ?
F5' C42 F4 27(2) . . ?
F4' C42 F4 95.4(9) . . ?
F6 C42 F4 103.4(9) . . ?
F5 C42 F4 102.8(5) . . ?
F5' C42 F6' 105.5(15) . . ?
F4' C42 F6' 101.7(11) . . ?
F6 C42 F6' 28.2(5) . . ?
F5 C42 F6' 91.0(8) . . ?
F4 C42 F6' 130.1(9) . . ?
F5' C42 C39 115.9(6) . . ?
F4' C42 C39 111.7(9) . . ?
F6 C42 C39 115.5(4) . . ?
F5 C42 C39 115.1(5) . . ?
F4 C42 C39 110.4(4) . . ?
F6' C42 C39 106.0(8) . . ?
C48 C43 C44 115.5(2) . . ?
C48 C43 B1 124.8(2) . . ?
C44 C43 B1 119.7(2) . . ?
C45 C44 C43 122.5(2) . . ?
C46 C45 C44 120.5(2) . . ?
C46 C45 C49 119.4(2) . . ?
C44 C45 C49 120.0(2) . . ?
C45 C46 C47 118.3(2) . . ?
C46 C47 C48 120.7(2) . . ?
C46 C47 C50 119.6(3) . . ?
C48 C47 C50 119.7(3) . . ?
C43 C48 C47 122.4(2) . . ?
F9' C49 F8' 111.5(19) . . ?
F9' C49 F8 59(2) . . ?
F8' C49 F8 133.6(8) . . ?
F9' C49 F9 125.2(9) . . ?
F8' C49 F9 34.6(11) . . ?
F8 C49 F9 108.9(4) . . ?
F9' C49 F7 44(2) . . ?
F8' C49 F7 75.1(13) . . ?
F8 C49 F7 102.4(4) . . ?
F9 C49 F7 104.4(5) . . ?
F9' C49 F7' 105.8(15) . . ?
F8' C49 F7' 98.6(11) . . ?
F8 C49 F7' 51.4(14) . . ?
F9 C49 F7' 64.6(12) . . ?
F7 C49 F7' 137.0(8) . . ?
F9' C49 C45 118.4(6) . . ?
F8' C49 C45 110.8(9) . . ?
F8 C49 C45 112.7(3) . . ?
F9 C49 C45 115.1(4) . . ?
F7 C49 C45 112.3(3) . . ?
F7' C49 C45 109.7(6) . . ?
F12' C50 F10' 115.4(16) . . ?
F12' C50 F12 127.6(10) . . ?
F10' C50 F12 26.3(12) . . ?
F12' C50 F10 62(2) . . ?
F10' C50 F10 126.8(9) . . ?
F12 C50 F10 108.4(5) . . ?
F12' C50 F11 42(2) . . ?
F10' C50 F11 81.8(11) . . ?
F12 C50 F11 104.5(6) . . ?
F10 C50 F11 101.7(4) . . ?
F12' C50 F11' 107.2(14) . . ?
F10' C50 F11' 98.5(11) . . ?
F12 C50 F11' 72.7(11) . . ?
F10 C50 F11' 46.3(13) . . ?
F11 C50 F11' 139.4(11) . . ?
F12' C50 C47 115.0(7) . . ?
F10' C50 C47 113.0(8) . . ?
F12 C50 C47 115.0(4) . . ?
F10 C50 C47 114.5(4) . . ?
F11 C50 C47 111.5(4) . . ?
F11' C50 C47 105.7(7) . . ?
C56 C51 C52 115.5(2) . . ?
C56 C51 B1 124.7(2) . . ?
C52 C51 B1 119.8(2) . . ?
C53 C52 C51 122.6(2) . . ?
C54 C53 C52 120.6(2) . . ?
C54 C53 C57 119.6(2) . . ?
C52 C53 C57 119.7(2) . . ?
C53 C54 C55 118.0(2) . . ?
C54 C55 C56 121.2(2) . . ?
C54 C55 C58 120.0(2) . . ?
C56 C55 C58 118.8(2) . . ?
C55 C56 C51 122.1(2) . . ?
F13' C57 F13 121.2(9) . . ?
F13' C57 F14' 104.1(10) . . ?
F13 C57 F14' 86.7(11) . . ?
F13' C57 F15 83.5(10) . . ?
F13 C57 F15 104.8(10) . . ?
F14' C57 F15 22.3(12) . . ?
F13' C57 F15' 102.7(11) . . ?
F13 C57 F15' 24.9(15) . . ?
F14' C57 F15' 108.3(12) . . ?
F15 C57 F15' 122.1(11) . . ?
F13' C57 F14 22.4(12) . . ?
F13 C57 F14 108.4(9) . . ?
F14' C57 F14 123.9(9) . . ?
F15 C57 F14 104.9(9) . . ?
F15' C57 F14 85.8(11) . . ?
F13' C57 C53 114.6(6) . . ?
F13 C57 C53 113.6(8) . . ?
F14' C57 C53 112.3(8) . . ?
F15 C57 C53 114.8(6) . . ?
F15' C57 C53 114.0(9) . . ?
F14 C57 C53 109.8(7) . . ?
F17 C58 F18 106.5(3) . . ?
F17 C58 F16 105.5(3) . . ?
F18 C58 F16 104.9(3) . . ?
F17 C58 C55 113.7(3) . . ?
F18 C58 C55 113.7(2) . . ?
F16 C58 C55 111.7(2) . . ?
C64 C59 C60 115.6(2) . . ?
C64 C59 B1 125.2(2) . . ?
C60 C59 B1 119.1(2) . . ?
C61 C60 C59 122.4(2) . . ?
C60 C61 C62 120.6(2) . . ?
C60 C61 C65 120.3(3) . . ?
C62 C61 C65 119.0(3) . . ?
C63 C62 C61 118.4(2) . . ?
C62 C63 C64 120.7(2) . . ?
C62 C63 C66 118.7(3) . . ?
C64 C63 C66 120.6(3) . . ?
C59 C64 C63 122.2(2) . . ?
F19' C65 F21' 111.3(15) . . ?
F19' C65 F19 123.5(11) . . ?
F21' C65 F19 30(2) . . ?
F19' C65 F21 70.7(12) . . ?
F21' C65 F21 129.9(18) . . ?
F19 C65 F21 105.2(6) . . ?
F19' C65 F20 35.4(13) . . ?
F21' C65 F20 81.4(18) . . ?
F19 C65 F20 104.2(7) . . ?
F21 C65 F20 104.3(5) . . ?
F19' C65 F20' 107.1(12) . . ?
F21' C65 F20' 106.1(18) . . ?
F19 C65 F20' 76.6(16) . . ?
F21 C65 F20' 37.9(12) . . ?
F20 C65 F20' 136.0(8) . . ?
F19' C65 C61 116.2(9) . . ?
F21' C65 C61 109.9(11) . . ?
F19 C65 C61 116.6(4) . . ?
F21 C65 C61 113.0(4) . . ?
F20 C65 C61 112.4(4) . . ?
F20' C65 C61 105.5(8) . . ?
F23' C66 F23 123.3(10) . . ?
F23' C66 F22' 110.4(16) . . ?
F23 C66 F22' 27.9(13) . . ?
F23' C66 F22 67.0(19) . . ?
F23 C66 F22 107.0(5) . . ?
F22' C66 F22 127.9(9) . . ?
F23' C66 F24 35(2) . . ?
F23 C66 F24 105.8(7) . . ?
F22' C66 F24 82.9(12) . . ?
F22 C66 F24 100.9(4) . . ?
F23' C66 F24' 109.8(13) . . ?
F23 C66 F24' 73.4(14) . . ?
F22' C66 F24' 101.1(13) . . ?
F22 C66 F24' 44.7(15) . . ?
F24 C66 F24' 138.6(11) . . ?
F23' C66 C63 117.3(7) . . ?
F23 C66 C63 115.6(4) . . ?
F22' C66 C63 111.7(8) . . ?
F22 C66 C63 114.7(4) . . ?
F24 C66 C63 111.5(4) . . ?
F24' C66 C63 105.2(7) . . ?
C2 N1 C5 106.95(19) . . ?
C2 N1 Pd1 127.95(17) . . ?
C5 N1 Pd1 124.82(15) . . ?
C7 N2 C10 107.1(2) . . ?
C7 N2 Pd1 126.29(16) . . ?
C10 N2 Pd1 126.47(15) . . ?
C15 N3 C12 106.88(18) . . ?
C15 N3 Pd1 127.38(15) . . ?
C12 N3 Pd1 125.73(14) . . ?
C30 P1 C29 102.5(2) . . ?
C30 P1 C31 104.1(2) . . ?
C29 P1 C31 103.2(2) . . ?
C30 P1 Pd1 111.19(14) . . ?
C29 P1 Pd1 118.10(12) . . ?
C31 P1 Pd1 116.01(12) . . ?
C32 P2 C34 103.99(18) . . ?
C32 P2 C33 105.02(19) . . ?
C34 P2 C33 102.40(14) . . ?
C32 P2 Pd1 113.66(11) . . ?
C34 P2 Pd1 111.98(10) . . ?
C33 P2 Pd1 118.27(11) . . ?
N3 Pd1 N1 175.97(7) . . ?
N3 Pd1 N2 87.93(7) . . ?
N1 Pd1 N2 88.08(7) . . ?
N3 Pd1 P2 88.58(6) . . ?
N1 Pd1 P2 92.38(6) . . ?
N2 Pd1 P2 95.10(6) . . ?
N3 Pd1 P1 89.33(6) . . ?
N1 Pd1 P1 90.37(6) . . ?
N2 Pd1 P1 94.44(6) . . ?
P2 Pd1 P1 170.15(2) . . ?
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 C59 1.638(3) . ?
B1 C35 1.641(3) . ?
B1 C43 1.646(3) . ?
B1 C51 1.646(3) . ?
C1 C2 1.485(4) . ?
C2 N1 1.332(3) . ?
C2 C3 1.443(3) . ?
C3 C4 1.364(4) . ?
C3 C17 1.505(3) . ?
C4 C5 1.448(3) . ?
C4 C19 1.504(3) . ?
C5 C6 1.375(3) . ?
C5 N1 1.420(3) . ?
C6 C7 1.412(3) . ?
C7 N2 1.351(3) . ?
C7 C8 1.440(3) . ?
C8 C9 1.371(3) . ?
C8 C21 1.509(3) . ?
C9 C10 1.444(3) . ?
C9 C23 1.498(3) . ?
C10 N2 1.351(3) . ?
C10 C11 1.412(3) . ?
C11 C12 1.374(3) . ?
C12 N3 1.425(3) . ?
C12 C13 1.447(3) . ?
C13 C14 1.359(3) . ?
C13 C25 1.505(3) . ?
C14 C15 1.432(3) . ?
C14 C27 1.505(3) . ?
C15 N3 1.335(3) . ?
C15 C16 1.490(3) . ?
C17 C18 1.515(4) . ?
C19 C20 1.517(4) . ?
C21 C22 1.519(5) . ?
C23 C24 1.515(5) . ?
C25 C26 1.524(4) . ?
C27 C28 1.532(4) . ?
C29 P1 1.806(4) . ?
C30 P1 1.803(3) . ?
C31 P1 1.808(3) . ?
C32 P2 1.803(3) . ?
C33 P2 1.818(3) . ?
C34 P2 1.809(3) . ?
C35 C40 1.398(3) . ?
C35 C36 1.406(3) . ?
C36 C37 1.387(3) . ?
C37 C38 1.394(3) . ?
C37 C41 1.496(3) . ?
C38 C39 1.386(3) . ?
C39 C40 1.393(3) . ?
C39 C42 1.497(3) . ?
C41 F3 1.310(3) . ?
C41 F1 1.322(3) . ?
C41 F2 1.333(3) . ?
C42 F5' 1.226(13) . ?
C42 F4' 1.303(14) . ?
C42 F6 1.307(7) . ?
C42 F5 1.314(8) . ?
C42 F4 1.389(8) . ?
C42 F6' 1.393(13) . ?
C43 C48 1.394(3) . ?
C43 C44 1.407(3) . ?
C44 C45 1.391(3) . ?
C45 C46 1.384(4) . ?
C45 C49 1.494(4) . ?
C46 C47 1.388(4) . ?
C47 C48 1.394(4) . ?
C47 C50 1.500(4) . ?
C49 F9' 1.173(14) . ?
C49 F8' 1.239(15) . ?
C49 F8 1.296(5) . ?
C49 F9 1.300(6) . ?
C49 F7 1.348(6) . ?
C49 F7' 1.379(12) . ?
C50 F12' 1.146(11) . ?
C50 F10' 1.260(14) . ?
C50 F12 1.295(7) . ?
C50 F10 1.314(5) . ?
C50 F11 1.370(7) . ?
C50 F11' 1.406(15) . ?
C51 C56 1.397(3) . ?
C51 C52 1.399(3) . ?
C52 C53 1.392(3) . ?
C53 C54 1.383(3) . ?
C53 C57 1.498(4) . ?
C54 C55 1.384(4) . ?
C55 C56 1.392(3) . ?
C55 C58 1.495(3) . ?
C57 F13' 1.282(12) . ?
C57 F13 1.298(13) . ?
C57 F14' 1.301(14) . ?
C57 F15 1.306(11) . ?
C57 F15' 1.317(16) . ?
C57 F14 1.338(13) . ?
C58 F17 1.305(4) . ?
C58 F18 1.308(3) . ?
C58 F16 1.317(4) . ?
C59 C64 1.397(3) . ?
C59 C60 1.405(3) . ?
C60 C61 1.386(3) . ?
C61 C62 1.387(4) . ?
C61 C65 1.492(4) . ?
C62 C63 1.380(4) . ?
C63 C64 1.397(3) . ?
C63 C66 1.495(4) . ?
C65 F19' 1.223(12) . ?
C65 F21' 1.26(3) . ?
C65 F19 1.303(9) . ?
C65 F21 1.318(6) . ?
C65 F20 1.326(7) . ?
C65 F20' 1.342(18) . ?
C66 F23' 1.172(12) . ?
C66 F23 1.292(8) . ?
C66 F22' 1.31(2) . ?
C66 F22 1.322(5) . ?
C66 F24 1.356(6) . ?
C66 F24' 1.374(13) . ?
N1 Pd1 2.0410(18) . ?
N2 Pd1 2.298(2) . ?
N3 Pd1 2.0354(18) . ?
P1 Pd1 2.3337(7) . ?
P2 Pd1 2.3207(6) . ?
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 -0.3(3) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
N1 C2 C3 C17 -178.1(2) . . . . ?
C1 C2 C3 C17 3.2(4) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C17 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C4 C19 -174.0(2) . . . . ?
C17 C3 C4 C19 3.6(5) . . . . ?
C3 C4 C5 C6 175.2(2) . . . . ?
C19 C4 C5 C6 -8.9(4) . . . . ?
C3 C4 C5 N1 -2.5(3) . . . . ?
C19 C4 C5 N1 173.4(2) . . . . ?
N1 C5 C6 C7 -2.8(4) . . . . ?
C4 C5 C6 C7 -179.9(2) . . . . ?
C5 C6 C7 N2 -1.7(4) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
N2 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C9 178.2(2) . . . . ?
N2 C7 C8 C21 -179.6(3) . . . . ?
C6 C7 C8 C21 -1.1(4) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C21 C8 C9 C10 178.8(3) . . . . ?
C7 C8 C9 C23 -179.5(3) . . . . ?
C21 C8 C9 C23 -0.3(5) . . . . ?
C8 C9 C10 N2 1.1(3) . . . . ?
C23 C9 C10 N2 -179.8(2) . . . . ?
C8 C9 C10 C11 -176.3(3) . . . . ?
C23 C9 C10 C11 2.9(4) . . . . ?
N2 C10 C11 C12 -3.0(4) . . . . ?
C9 C10 C11 C12 174.0(3) . . . . ?
C10 C11 C12 N3 1.8(4) . . . . ?
C10 C11 C12 C13 -176.4(3) . . . . ?
C11 C12 C13 C14 177.8(2) . . . . ?
N3 C12 C13 C14 -0.7(3) . . . . ?
C11 C12 C13 C25 -4.3(4) . . . . ?
N3 C12 C13 C25 177.1(2) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C25 C13 C14 C15 -176.4(2) . . . . ?
C12 C13 C14 C27 -172.9(3) . . . . ?
C25 C13 C14 C27 9.3(4) . . . . ?
C13 C14 C15 N3 -1.7(3) . . . . ?
C27 C14 C15 N3 172.9(2) . . . . ?
C13 C14 C15 C16 177.1(2) . . . . ?
C27 C14 C15 C16 -8.3(4) . . . . ?
C4 C3 C17 C18 -87.4(4) . . . . ?
C2 C3 C17 C18 89.9(4) . . . . ?
C3 C4 C19 C20 101.9(3) . . . . ?
C5 C4 C19 C20 -73.2(3) . . . . ?
C9 C8 C21 C22 -94.4(4) . . . . ?
C7 C8 C21 C22 84.7(4) . . . . ?
C8 C9 C23 C24 97.8(3) . . . . ?
C10 C9 C23 C24 -81.2(4) . . . . ?
C14 C13 C25 C26 86.8(3) . . . . ?
C12 C13 C25 C26 -90.6(3) . . . . ?
C13 C14 C27 C28 84.1(3) . . . . ?
C15 C14 C27 C28 -89.3(3) . . . . ?
C59 B1 C35 C40 -110.7(2) . . . . ?
C43 B1 C35 C40 7.1(3) . . . . ?
C51 B1 C35 C40 127.1(2) . . . . ?
C59 B1 C35 C36 70.4(3) . . . . ?
C43 B1 C35 C36 -171.8(2) . . . . ?
C51 B1 C35 C36 -51.8(3) . . . . ?
C40 C35 C36 C37 -0.9(3) . . . . ?
B1 C35 C36 C37 178.1(2) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C35 C36 C37 C41 178.2(2) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C41 C37 C38 C39 -177.4(2) . . . . ?
C37 C38 C39 C40 -0.8(3) . . . . ?
C37 C38 C39 C42 -179.6(2) . . . . ?
C38 C39 C40 C35 0.0(3) . . . . ?
C42 C39 C40 C35 178.8(2) . . . . ?
C36 C35 C40 C39 0.8(3) . . . . ?
B1 C35 C40 C39 -178.1(2) . . . . ?
C36 C37 C41 F3 152.4(2) . . . . ?
C38 C37 C41 F3 -29.5(3) . . . . ?
C36 C37 C41 F1 29.4(3) . . . . ?
C38 C37 C41 F1 -152.4(2) . . . . ?
C36 C37 C41 F2 -86.5(3) . . . . ?
C38 C37 C41 F2 91.7(3) . . . . ?
C38 C39 C42 F5' -166(3) . . . . ?
C40 C39 C42 F5' 15(3) . . . . ?
C38 C39 C42 F4' -32.2(13) . . . . ?
C40 C39 C42 F4' 149.0(13) . . . . ?
C38 C39 C42 F6 106.1(15) . . . . ?
C40 C39 C42 F6 -72.7(15) . . . . ?
C38 C39 C42 F5 -21.2(7) . . . . ?
C40 C39 C42 F5 160.0(6) . . . . ?
C38 C39 C42 F4 -137.0(5) . . . . ?
C40 C39 C42 F4 44.2(6) . . . . ?
C38 C39 C42 F6' 77.7(11) . . . . ?
C40 C39 C42 F6' -101.1(11) . . . . ?
C59 B1 C43 C48 -129.7(2) . . . . ?
C35 B1 C43 C48 109.7(2) . . . . ?
C51 B1 C43 C48 -8.1(3) . . . . ?
C59 B1 C43 C44 50.1(3) . . . . ?
C35 B1 C43 C44 -70.6(3) . . . . ?
C51 B1 C43 C44 171.6(2) . . . . ?
C48 C43 C44 C45 -2.1(3) . . . . ?
B1 C43 C44 C45 178.2(2) . . . . ?
C43 C44 C45 C46 1.1(4) . . . . ?
C43 C44 C45 C49 -177.9(2) . . . . ?
C44 C45 C46 C47 0.5(4) . . . . ?
C49 C45 C46 C47 179.5(3) . . . . ?
C45 C46 C47 C48 -1.0(4) . . . . ?
C45 C46 C47 C50 -179.7(3) . . . . ?
C44 C43 C48 C47 1.5(3) . . . . ?
B1 C43 C48 C47 -178.7(2) . . . . ?
C46 C47 C48 C43 0.0(4) . . . . ?
C50 C47 C48 C43 178.6(3) . . . . ?
C46 C45 C49 F9' -171(3) . . . . ?
C44 C45 C49 F9' 8(3) . . . . ?
C46 C45 C49 F8' 58.6(16) . . . . ?
C44 C45 C49 F8' -122.3(16) . . . . ?
C46 C45 C49 F8 -104.6(6) . . . . ?
C44 C45 C49 F8 74.5(6) . . . . ?
C46 C45 C49 F9 21.2(8) . . . . ?
C44 C45 C49 F9 -159.7(7) . . . . ?
C46 C45 C49 F7 140.4(4) . . . . ?
C44 C45 C49 F7 -40.5(5) . . . . ?
C46 C45 C49 F7' -49.2(19) . . . . ?
C44 C45 C49 F7' 129.9(18) . . . . ?
C46 C47 C50 F12' 52(3) . . . . ?
C48 C47 C50 F12' -126(3) . . . . ?
C46 C47 C50 F10' -172.2(14) . . . . ?
C48 C47 C50 F10' 9.1(15) . . . . ?
C46 C47 C50 F12 -143.5(7) . . . . ?
C48 C47 C50 F12 37.8(8) . . . . ?
C46 C47 C50 F10 -17.0(6) . . . . ?
C48 C47 C50 F10 164.3(5) . . . . ?
C46 C47 C50 F11 97.7(5) . . . . ?
C48 C47 C50 F11 -80.9(5) . . . . ?
C46 C47 C50 F11' -65.6(16) . . . . ?
C48 C47 C50 F11' 115.7(16) . . . . ?
C59 B1 C51 C56 10.2(3) . . . . ?
C35 B1 C51 C56 131.8(2) . . . . ?
C43 B1 C51 C56 -108.0(3) . . . . ?
C59 B1 C51 C52 -170.7(2) . . . . ?
C35 B1 C51 C52 -49.1(3) . . . . ?
C43 B1 C51 C52 71.0(3) . . . . ?
C56 C51 C52 C53 1.7(4) . . . . ?
B1 C51 C52 C53 -177.5(2) . . . . ?
C51 C52 C53 C54 -0.3(4) . . . . ?
C51 C52 C53 C57 -177.9(3) . . . . ?
C52 C53 C54 C55 -0.7(4) . . . . ?
C57 C53 C54 C55 176.9(2) . . . . ?
C53 C54 C55 C56 0.3(4) . . . . ?
C53 C54 C55 C58 -178.2(2) . . . . ?
C54 C55 C56 C51 1.2(4) . . . . ?
C58 C55 C56 C51 179.7(2) . . . . ?
C52 C51 C56 C55 -2.1(3) . . . . ?
B1 C51 C56 C55 177.0(2) . . . . ?
C54 C53 C57 F13' -111.9(13) . . . . ?
C52 C53 C57 F13' 65.7(13) . . . . ?
C54 C53 C57 F13 33.4(10) . . . . ?
C52 C53 C57 F13 -149.0(10) . . . . ?
C54 C53 C57 F14' 129.7(13) . . . . ?
C52 C53 C57 F14' -52.7(14) . . . . ?
C54 C53 C57 F15 153.9(12) . . . . ?
C52 C53 C57 F15 -28.5(12) . . . . ?
C54 C53 C57 F15' 6.1(18) . . . . ?
C52 C53 C57 F15' -176.3(18) . . . . ?
C54 C53 C57 F14 -88.2(12) . . . . ?
C52 C53 C57 F14 89.4(12) . . . . ?
C54 C55 C58 F17 -13.4(4) . . . . ?
C56 C55 C58 F17 168.1(3) . . . . ?
C54 C55 C58 F18 -135.5(3) . . . . ?
C56 C55 C58 F18 46.0(4) . . . . ?
C54 C55 C58 F16 105.9(3) . . . . ?
C56 C55 C58 F16 -72.6(3) . . . . ?
C35 B1 C59 C64 -2.8(3) . . . . ?
C43 B1 C59 C64 -123.1(2) . . . . ?
C51 B1 C59 C64 116.3(2) . . . . ?
C35 B1 C59 C60 174.3(2) . . . . ?
C43 B1 C59 C60 53.9(3) . . . . ?
C51 B1 C59 C60 -66.7(3) . . . . ?
C64 C59 C60 C61 -1.0(3) . . . . ?
B1 C59 C60 C61 -178.3(2) . . . . ?
C59 C60 C61 C62 1.7(4) . . . . ?
C59 C60 C61 C65 -179.9(3) . . . . ?
C60 C61 C62 C63 -1.0(4) . . . . ?
C65 C61 C62 C63 -179.4(3) . . . . ?
C61 C62 C63 C64 -0.4(4) . . . . ?
C61 C62 C63 C66 179.5(3) . . . . ?
C60 C59 C64 C63 -0.4(3) . . . . ?
B1 C59 C64 C63 176.7(2) . . . . ?
C62 C63 C64 C59 1.1(4) . . . . ?
C66 C63 C64 C59 -178.8(2) . . . . ?
C60 C61 C65 F19' 159.9(18) . . . . ?
C62 C61 C65 F19' -21.6(19) . . . . ?
C60 C61 C65 F21' 32(3) . . . . ?
C62 C61 C65 F21' -149(3) . . . . ?
C60 C61 C65 F19 1.0(8) . . . . ?
C62 C61 C65 F19 179.4(7) . . . . ?
C60 C61 C65 F21 -121.1(7) . . . . ?
C62 C61 C65 F21 57.3(7) . . . . ?
C60 C61 C65 F20 121.2(6) . . . . ?
C62 C61 C65 F20 -60.4(7) . . . . ?
C60 C61 C65 F20' -81.6(19) . . . . ?
C62 C61 C65 F20' 96.8(19) . . . . ?
C62 C63 C66 F23' 46(3) . . . . ?
C64 C63 C66 F23' -134(3) . . . . ?
C62 C63 C66 F23 -154.5(8) . . . . ?
C64 C63 C66 F23 25.4(8) . . . . ?
C62 C63 C66 F22' 175.3(14) . . . . ?
C64 C63 C66 F22' -4.9(14) . . . . ?
C62 C63 C66 F22 -29.3(6) . . . . ?
C64 C63 C66 F22 150.6(5) . . . . ?
C62 C63 C66 F24 84.5(5) . . . . ?
C64 C63 C66 F24 -95.6(5) . . . . ?
C62 C63 C66 F24' -76(2) . . . . ?
C64 C63 C66 F24' 104(2) . . . . ?
C3 C2 N1 C5 -1.2(3) . . . . ?
C1 C2 N1 C5 177.5(2) . . . . ?
C3 C2 N1 Pd1 172.79(16) . . . . ?
C1 C2 N1 Pd1 -8.5(3) . . . . ?
C6 C5 N1 C2 -175.3(2) . . . . ?
C4 C5 N1 C2 2.3(3) . . . . ?
C6 C5 N1 Pd1 10.5(3) . . . . ?
C4 C5 N1 Pd1 -172.00(15) . . . . ?
C6 C7 N2 C10 -177.6(2) . . . . ?
C8 C7 N2 C10 1.0(3) . . . . ?
C6 C7 N2 Pd1 -1.9(3) . . . . ?
C8 C7 N2 Pd1 176.81(16) . . . . ?
C11 C10 N2 C7 176.3(2) . . . . ?
C9 C10 N2 C7 -1.3(3) . . . . ?
C11 C10 N2 Pd1 0.5(4) . . . . ?
C9 C10 N2 Pd1 -177.06(16) . . . . ?
C14 C15 N3 C12 1.2(3) . . . . ?
C16 C15 N3 C12 -177.6(2) . . . . ?
C14 C15 N3 Pd1 -179.67(16) . . . . ?
C16 C15 N3 Pd1 1.5(3) . . . . ?
C11 C12 N3 C15 -178.8(2) . . . . ?
C13 C12 N3 C15 -0.3(3) . . . . ?
C11 C12 N3 Pd1 2.0(4) . . . . ?
C13 C12 N3 Pd1 -179.46(15) . . . . ?
C15 N3 Pd1 N1 169.4(10) . . . . ?
C12 N3 Pd1 N1 -11.7(12) . . . . ?
C15 N3 Pd1 N2 178.1(2) . . . . ?
C12 N3 Pd1 N2 -2.95(19) . . . . ?
C15 N3 Pd1 P2 -86.77(19) . . . . ?
C12 N3 Pd1 P2 92.20(18) . . . . ?
C15 N3 Pd1 P1 83.61(19) . . . . ?
C12 N3 Pd1 P1 -97.43(18) . . . . ?
C2 N1 Pd1 N3 -174.0(10) . . . . ?
C5 N1 Pd1 N3 -1.0(12) . . . . ?
C2 N1 Pd1 N2 177.3(2) . . . . ?
C5 N1 Pd1 N2 -9.70(18) . . . . ?
C2 N1 Pd1 P2 82.2(2) . . . . ?
C5 N1 Pd1 P2 -104.73(18) . . . . ?
C2 N1 Pd1 P1 -88.3(2) . . . . ?
C5 N1 Pd1 P1 84.73(18) . . . . ?
C7 N2 Pd1 N3 -173.1(2) . . . . ?
C10 N2 Pd1 N3 1.9(2) . . . . ?
C7 N2 Pd1 N1 6.3(2) . . . . ?
C10 N2 Pd1 N1 -178.7(2) . . . . ?
C7 N2 Pd1 P2 98.5(2) . . . . ?
C10 N2 Pd1 P2 -86.5(2) . . . . ?
C7 N2 Pd1 P1 -83.9(2) . . . . ?
C10 N2 Pd1 P1 91.0(2) . . . . ?
C32 P2 Pd1 N3 -156.08(18) . . . . ?
C34 P2 Pd1 N3 -38.60(12) . . . . ?
C33 P2 Pd1 N3 80.08(14) . . . . ?
C32 P2 Pd1 N1 20.00(18) . . . . ?
C34 P2 Pd1 N1 137.48(12) . . . . ?
C33 P2 Pd1 N1 -103.84(14) . . . . ?
C32 P2 Pd1 N2 -68.28(18) . . . . ?
C34 P2 Pd1 N2 49.20(12) . . . . ?
C33 P2 Pd1 N2 167.88(13) . . . . ?
C32 P2 Pd1 P1 126.1(2) . . . . ?
C34 P2 Pd1 P1 -116.43(17) . . . . ?
C33 P2 Pd1 P1 2.3(2) . . . . ?
C30 P1 Pd1 N3 58.4(2) . . . . ?
C29 P1 Pd1 N3 -59.7(2) . . . . ?
C31 P1 Pd1 N3 177.06(18) . . . . ?
C30 P1 Pd1 N1 -117.6(2) . . . . ?
C29 P1 Pd1 N1 124.3(2) . . . . ?
C31 P1 Pd1 N1 1.08(18) . . . . ?
C30 P1 Pd1 N2 -29.5(2) . . . . ?
C29 P1 Pd1 N2 -147.6(2) . . . . ?
C31 P1 Pd1 N2 89.19(17) . . . . ?
C30 P1 Pd1 P2 136.2(2) . . . . ?
C29 P1 Pd1 P2 18.1(2) . . . . ?
C31 P1 Pd1 P2 -105.2(2) . . . . ?
loop_
_cod_related_entry_id
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1 PubChem 168350360
