#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/70/4077035.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_4077035
loop_
_publ_author_name
'Mashima, Kazushi'
'Shimizu, Daisuke'
'Yamagata, Tsuneaki'
'Tani, Kazuhide'
_publ_section_title
;
 Ring Methyl Activation of 1,2-Dimethyl-3,4-di(tert-butyl)cyclobutadiene
 Complexes of Palladium Givingexo-Methylene-η3-cyclobutenyl Complexes of
 Palladium
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5136
_journal_paper_doi               10.1021/om0204484
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C25 H35 B Cl2 F4 N2 O Pd'
_chemical_formula_weight         643.66
_chemical_melting_point          462(2)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Jan 19 16:35:37 2000'
_audit_update_record             'May 29 18:40:00 2002'
_cell_angle_alpha                112.88(6)
_cell_angle_beta                 91.91(7)
_cell_angle_gamma                91.42(5)
_cell_formula_units_Z            2
_cell_length_a                   11.644(6)
_cell_length_b                   13.014(9)
_cell_length_c                   10.624(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.98
_cell_measurement_theta_min      14.94
_cell_volume                     1481(2)
_computing_cell_refinement       'Rigaku/RAPID Diffractometer Control'
_computing_data_collection       'Rigaku/RAPID Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_molecular_graphics    'Ortep-3 (Louis J. Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 and modified'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1999)'
_computing_structure_solution    'SIR97(A. Altomare, et al., 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  AFC7R
_diffrn_measurement_method       ω-2τ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7159
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        1.15
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.8150
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'( North, Phillips, & Mathews, (1968). Acta Cryst. A24, 351-359.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.646
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1555P)²+0.8144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                5850
_reflns_number_total             6727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0204484.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '460-464' was changed to '462(2)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077035
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
Pd Pd 0.22505(2) 0.40601(2) 0.09058(3) 0.04040(15) Uani 1 1 d . . .
C1 C 0.3094(5) 0.3769(4) 0.2553(5) 0.0519(11) Uani 1 1 d . . .
C2 C 0.3584(4) 0.3078(4) 0.1301(4) 0.0441(8) Uani 1 1 d . . .
C3 C 0.2523(4) 0.2396(3) 0.0840(5) 0.0426(8) Uani 1 1 d . . .
C4 C 0.2098(4) 0.2957(4) 0.2261(5) 0.0550(11) Uani 1 1 d . . .
C5 C 0.3495(7) 0.4632(6) 0.3917(6) 0.0781(18) Uani 1 1 d . . .
H5A H 0.2846 0.4890 0.4475 0.117 Uiso 1 1 calc R . .
H5B H 0.3869 0.5249 0.3792 0.117 Uiso 1 1 calc R . .
H5C H 0.4025 0.4311 0.4358 0.117 Uiso 1 1 calc R . .
C6 C 0.4797(4) 0.3078(5) 0.0792(6) 0.0594(12) Uani 1 1 d . . .
C7 C 0.4758(6) 0.3166(7) -0.0615(8) 0.084(2) Uani 1 1 d . . .
H7A H 0.5526 0.3164 -0.0918 0.125 Uiso 1 1 calc R . .
H7B H 0.4409 0.3847 -0.0539 0.125 Uiso 1 1 calc R . .
H7C H 0.4315 0.2542 -0.1264 0.125 Uiso 1 1 calc R . .
C8 C 0.5519(6) 0.4072(7) 0.1770(10) 0.093(2) Uani 1 1 d . . .
H8A H 0.6277 0.4056 0.1436 0.140 Uiso 1 1 calc R . .
H8B H 0.5569 0.4039 0.2657 0.140 Uiso 1 1 calc R . .
H8C H 0.5169 0.4750 0.1836 0.140 Uiso 1 1 calc R . .
C9 C 0.5371(5) 0.1984(6) 0.0720(8) 0.0785(18) Uani 1 1 d . . .
H9A H 0.6135 0.1971 0.0404 0.118 Uiso 1 1 calc R . .
H9B H 0.4925 0.1348 0.0098 0.118 Uiso 1 1 calc R . .
H9C H 0.5404 0.1962 0.1613 0.118 Uiso 1 1 calc R . .
C10 C 0.2149(5) 0.1263(4) -0.0198(6) 0.0605(12) Uani 1 1 d . . .
C11 C 0.2691(6) 0.0941(6) -0.1579(7) 0.0796(18) Uani 1 1 d . . .
H11A H 0.2404 0.0210 -0.2180 0.119 Uiso 1 1 calc R . .
H11B H 0.3511 0.0938 -0.1456 0.119 Uiso 1 1 calc R . .
H11C H 0.2499 0.1471 -0.1969 0.119 Uiso 1 1 calc R . .
C12 C 0.0809(5) 0.1236(6) -0.0397(9) 0.085(2) Uani 1 1 d . . .
H12A H 0.0545 0.0518 -0.1057 0.127 Uiso 1 1 calc R . .
H12B H 0.0595 0.1804 -0.0716 0.127 Uiso 1 1 calc R . .
H12C H 0.0467 0.1369 0.0459 0.127 Uiso 1 1 calc R . .
C13 C 0.2432(7) 0.0409(5) 0.0440(9) 0.089(2) Uani 1 1 d . . .
H13A H 0.2198 -0.0328 -0.0195 0.133 Uiso 1 1 calc R . .
H13B H 0.2028 0.0583 0.1267 0.133 Uiso 1 1 calc R . .
H13C H 0.3244 0.0442 0.0644 0.133 Uiso 1 1 calc R . .
C14 C 0.1268(6) 0.2816(7) 0.3017(8) 0.086(2) Uani 1 1 d . . .
H14A H 0.1244 0.3292 0.3933 0.104 Uiso 1 1 calc R . .
H14B H 0.0713 0.2243 0.2630 0.104 Uiso 1 1 calc R . .
N1 N 0.1409(3) 0.4165(3) -0.0901(4) 0.0429(7) Uani 1 1 d . . .
N2 N 0.2133(3) 0.5810(3) 0.1457(4) 0.0438(7) Uani 1 1 d . . .
C15 C 0.1036(5) 0.3332(5) -0.2030(6) 0.0578(11) Uani 1 1 d . . .
H15 H 0.1114 0.2607 -0.2083 0.069 Uiso 1 1 calc R . .
C16 C 0.0529(5) 0.3483(5) -0.3146(5) 0.0609(12) Uani 1 1 d . . .
H16 H 0.0265 0.2876 -0.3924 0.073 Uiso 1 1 calc R . .
C17 C 0.0430(5) 0.4552(5) -0.3065(6) 0.0635(13) Uani 1 1 d . . .
H17 H 0.0095 0.4686 -0.3791 0.076 Uiso 1 1 calc R . .
C18 C 0.0830(5) 0.5423(4) -0.1899(5) 0.0553(11) Uani 1 1 d . . .
H18 H 0.0772 0.6153 -0.1833 0.066 Uiso 1 1 calc R . .
C19 C 0.1322(3) 0.5216(4) -0.0819(4) 0.0426(8) Uani 1 1 d . . .
C20 C 0.1747(3) 0.6124(4) 0.0467(4) 0.0420(8) Uani 1 1 d . . .
C21 C 0.1746(4) 0.7246(4) 0.0653(5) 0.0528(10) Uani 1 1 d . . .
H21 H 0.1507 0.7452 -0.0056 0.063 Uiso 1 1 calc R . .
C22 C 0.2108(5) 0.8042(4) 0.1913(6) 0.0628(13) Uani 1 1 d . . .
H22 H 0.2120 0.8794 0.2056 0.075 Uiso 1 1 calc R . .
C23 C 0.2448(6) 0.7732(4) 0.2948(6) 0.0637(13) Uani 1 1 d . . .
H23 H 0.2657 0.8266 0.3812 0.076 Uiso 1 1 calc R . .
C24 C 0.2476(5) 0.6604(4) 0.2686(5) 0.0560(11) Uani 1 1 d . . .
H24 H 0.2740 0.6386 0.3378 0.067 Uiso 1 1 calc R . .
C25 C 0.4316(14) 0.1933(13) 0.4266(17) 0.161(5) Uani 1 1 d . . .
H25A H 0.5040 0.2239 0.4110 0.193 Uiso 1 1 calc R . .
H25B H 0.3723 0.2140 0.3757 0.193 Uiso 1 1 calc R . .
Cl1 Cl 0.4089(5) 0.2545(5) 0.5805(4) 0.206(2) Uani 1 1 d . . .
Cl2 Cl 0.4385(5) 0.0363(4) 0.3464(6) 0.1987(18) Uani 1 1 d . . .
O O 0.1189(6) 0.0555(4) 0.4767(7) 0.111(2) Uani 1 1 d . . .
H0A H 0.0511 0.0010 0.4197 0.133 Uiso 1 1 d . . .
H0B H 0.0902 0.0506 0.5323 0.133 Uiso 1 1 d . . .
B B 0.8096(6) 0.2544(6) 0.3580(6) 0.0635(14) Uani 1 1 d . . .
F1 F 0.8241(4) 0.2230(4) 0.2205(3) 0.0981(14) Uani 1 1 d . A .
F2 F 0.6994(9) 0.2470(15) 0.3880(10) 0.122(5) Uani 0.73(4) 1 d P A 1
F3 F 0.8759(13) 0.1855(12) 0.3993(15) 0.114(4) Uani 0.73(4) 1 d P A 1
F4 F 0.8631(10) 0.3596(7) 0.4270(10) 0.082(3) Uani 0.73(4) 1 d P A 1
F2B F 0.707(3) 0.287(4) 0.392(5) 0.20(3) Uani 0.27(4) 1 d P A 2
F3B F 0.802(7) 0.176(3) 0.399(4) 0.139(19) Uani 0.27(4) 1 d P A 2
F4B F 0.870(4) 0.323(6) 0.449(4) 0.153(19) Uani 0.27(4) 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 2 0
2 1 0
1 0 1
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
N2 Pd C1 109.26(18) ?
N2 Pd C2 131.87(16) ?
C1 Pd C2 38.81(18) ?
N2 Pd C3 166.44(16) ?
C1 Pd C3 57.29(19) ?
C2 Pd C3 39.26(16) ?
N2 Pd N1 76.86(16) y
C1 Pd N1 173.80(16) ?
C2 Pd N1 136.08(16) ?
C3 Pd N1 116.63(17) ?
N2 Pd C4 130.68(17) ?
C1 Pd C4 37.7(2) ?
C2 Pd C4 53.59(17) ?
C3 Pd C4 37.98(17) ?
N1 Pd C4 138.65(17) ?
C2 C1 C4 90.3(4) y
C2 C1 C5 138.1(6) ?
C4 C1 C5 127.0(5) ?
C2 C1 Pd 71.5(3) ?
C4 C1 Pd 80.7(3) ?
C5 C1 Pd 126.7(4) ?
C1 C2 C3 91.4(4) y
C1 C2 C6 131.2(4) ?
C3 C2 C6 137.2(4) ?
C1 C2 Pd 69.7(3) ?
C3 C2 Pd 70.6(2) ?
C6 C2 Pd 122.0(3) ?
C2 C3 C10 137.8(4) ?
C2 C3 C4 88.7(4) y
C10 C3 C4 126.8(4) ?
C2 C3 Pd 70.2(2) ?
C10 C3 Pd 131.6(3) ?
C4 C3 Pd 79.4(3) ?
C14 C4 C1 133.4(6) ?
C14 C4 C3 139.1(6) ?
C1 C4 C3 87.4(4) y
C14 C4 Pd 132.4(4) ?
C1 C4 Pd 61.6(2) ?
C3 C4 Pd 62.6(2) ?
C1 C5 H5A 109.5 ?
C1 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
C1 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C8 C6 C2 110.7(5) ?
C8 C6 C7 107.3(6) ?
C2 C6 C7 110.6(4) ?
C8 C6 C9 108.7(5) ?
C2 C6 C9 108.4(4) ?
C7 C6 C9 111.2(6) ?
C6 C7 H7A 109.5 ?
C6 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C6 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
C6 C8 H8A 109.5 ?
C6 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C6 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
C6 C9 H9A 109.5 ?
C6 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C6 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
C3 C10 C11 114.9(5) ?
C3 C10 C13 107.1(5) ?
C11 C10 C13 110.3(6) ?
C3 C10 C12 107.7(5) ?
C11 C10 C12 109.6(6) ?
C13 C10 C12 106.9(5) ?
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 ?
C4 C14 H14A 120.0 ?
C4 C14 H14B 120.0 ?
H14A C14 H14B 120.0 ?
C15 N1 C19 119.1(4) ?
C15 N1 Pd 127.4(3) ?
C19 N1 Pd 113.4(3) ?
C20 N2 C24 119.0(4) ?
C20 N2 Pd 115.9(3) ?
C24 N2 Pd 125.0(3) ?
N1 C15 C16 123.2(5) ?
N1 C15 H15 118.4 ?
C16 C15 H15 118.4 ?
C17 C16 C15 118.0(5) ?
C17 C16 H16 121.0 ?
C15 C16 H16 121.0 ?
C16 C17 C18 119.1(5) ?
C16 C17 H17 120.5 ?
C18 C17 H17 120.5 ?
C17 C18 C19 120.1(5) ?
C17 C18 H18 120.0 ?
C19 C18 H18 120.0 ?
N1 C19 C18 120.5(4) ?
N1 C19 C20 117.3(4) ?
C18 C19 C20 122.2(4) ?
N2 C20 C21 121.4(4) ?
N2 C20 C19 116.0(4) ?
C21 C20 C19 122.6(4) ?
C22 C21 C20 118.6(5) ?
C22 C21 H21 120.7 ?
C20 C21 H21 120.7 ?
C23 C22 C21 120.3(5) ?
C23 C22 H22 119.9 ?
C21 C22 H22 119.9 ?
C22 C23 C24 118.6(5) ?
C22 C23 H23 120.7 ?
C24 C23 H23 120.7 ?
N2 C24 C23 122.0(5) ?
N2 C24 H24 119.0 ?
C23 C24 H24 119.0 ?
Cl1 C25 Cl2 120.9(8) ?
Cl1 C25 H25A 107.1 ?
Cl2 C25 H25A 107.1 ?
Cl1 C25 H25B 107.1 ?
Cl2 C25 H25B 107.1 ?
H25A C25 H25B 106.8 ?
H0A O H0B 82.3(6) ?
F4B B F3B 102(3) ?
F4B B F2B 103(3) ?
F3B B F2B 94(3) ?
F4B B F2 115(2) ?
F3B B F2 73(3) ?
F2B B F2 22(3) ?
F4B B F1 125(2) ?
F3B B F1 115.6(18) ?
F2B B F1 112(3) ?
F2 B F1 113.0(7) ?
F4B B F3 79(3) ?
F3B B F3 38(3) ?
F2B B F3 129(3) ?
F2 B F3 110.6(9) ?
F1 B F3 106.4(8) ?
F4B B F4 26(3) ?
F3B B F4 127(2) ?
F2B B F4 95(2) ?
F2 B F4 114.3(10) ?
F1 B F4 108.4(7) ?
F3 B F4 103.3(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd C1 2.142(5) y
Pd C2 2.166(4) y
Pd C3 2.171(4) y
Pd C4 2.404(5) y
Pd N1 2.179(4) y
Pd N2 2.129(4) y
C1 C2 1.432(7) y
C1 C4 1.489(8) y
C2 C3 1.457(6) y
C3 C4 1.505(7) y
C1 C5 1.498(7) y
C2 C6 1.529(6) ?
C3 C10 1.500(7) y
C4 C14 1.331(8) y
C5 H5A 0.9600 ?
C5 H5B 0.9600 ?
C5 H5C 0.9600 ?
C6 C8 1.518(9) ?
C6 C7 1.543(9) ?
C6 C9 1.563(8) ?
C7 H7A 0.9600 ?
C7 H7B 0.9600 ?
C7 H7C 0.9600 ?
C8 H8A 0.9600 ?
C8 H8B 0.9600 ?
C8 H8C 0.9600 ?
C9 H9A 0.9600 ?
C9 H9B 0.9600 ?
C9 H9C 0.9600 ?
C10 C11 1.524(10) ?
C10 C13 1.547(8) ?
C10 C12 1.564(8) ?
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 H14A 0.9300 ?
C14 H14B 0.9300 ?
N1 C15 1.316(7) ?
N1 C19 1.343(6) ?
N2 C20 1.337(6) ?
N2 C24 1.352(6) ?
C15 C16 1.391(7) ?
C15 H15 0.9300 ?
C16 C17 1.367(8) ?
C16 H16 0.9300 ?
C17 C18 1.371(8) ?
C17 H17 0.9300 ?
C18 C19 1.386(6) ?
C18 H18 0.9300 ?
C19 C20 1.476(6) ?
C20 C21 1.395(6) ?
C21 C22 1.381(8) ?
C21 H21 0.9300 ?
C22 C23 1.361(8) ?
C22 H22 0.9300 ?
C23 C24 1.385(7) ?
C23 H23 0.9300 ?
C24 H24 0.9300 ?
C25 Cl1 1.550(17) ?
C25 Cl2 1.889(16) ?
C25 H25A 0.9700 ?
C25 H25B 0.9700 ?
O H0A 1.048(7) ?
O H0B 0.711(7) ?
B F4B 1.22(3) ?
B F3B 1.26(3) ?
B F2B 1.29(4) ?
B F2 1.344(12) ?
B F1 1.373(7) ?
B F3 1.383(13) ?
B F4 1.394(11) ?
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
N2 Pd C1 C2 -133.9(3)
C3 Pd C1 C2 47.9(3)
N1 Pd C1 C2 36.6(17)
C4 Pd C1 C2 93.4(4)
N2 Pd C1 C4 132.6(3)
C2 Pd C1 C4 -93.4(4)
C3 Pd C1 C4 -45.5(3)
N1 Pd C1 C4 -56.9(16)
N2 Pd C1 C5 2.9(6)
C2 Pd C1 C5 136.8(7)
C3 Pd C1 C5 -175.2(7)
N1 Pd C1 C5 173.4(13)
C4 Pd C1 C5 -129.7(7)
C4 C1 C2 C3 11.5(3)
C5 C1 C2 C3 166.5(7)
Pd C1 C2 C3 -68.7(2)
C4 C1 C2 C6 -164.7(5)
C5 C1 C2 C6 -9.6(10)
Pd C1 C2 C6 115.2(5)
C4 C1 C2 Pd 80.1(3)
C5 C1 C2 Pd -124.8(7)
N2 Pd C2 C1 65.9(4)
C3 Pd C2 C1 -99.1(4)
N1 Pd C2 C1 -174.7(3)
C4 Pd C2 C1 -49.3(3)
N2 Pd C2 C3 165.1(2)
C1 Pd C2 C3 99.1(4)
N1 Pd C2 C3 -75.5(3)
C4 Pd C2 C3 49.8(3)
N2 Pd C2 C6 -60.7(4)
C1 Pd C2 C6 -126.6(5)
C3 Pd C2 C6 134.2(5)
N1 Pd C2 C6 58.7(5)
C4 Pd C2 C6 -175.9(5)
C1 C2 C3 C10 -161.4(6)
C6 C2 C3 C10 14.2(9)
Pd C2 C3 C10 130.7(6)
C1 C2 C3 C4 -11.3(3)
C6 C2 C3 C4 164.4(6)
Pd C2 C3 C4 -79.2(2)
C1 C2 C3 Pd 67.9(3)
C6 C2 C3 Pd -116.4(6)
N2 Pd C3 C2 -54.9(7)
C1 Pd C3 C2 -47.4(3)
N1 Pd C3 C2 131.3(2)
C4 Pd C3 C2 -92.5(4)
N2 Pd C3 C10 168.0(5)
C1 Pd C3 C10 175.6(5)
C2 Pd C3 C10 -137.1(6)
N1 Pd C3 C10 -5.8(5)
C4 Pd C3 C10 130.5(6)
N2 Pd C3 C4 37.6(7)
C1 Pd C3 C4 45.1(3)
C2 Pd C3 C4 92.5(4)
N1 Pd C3 C4 -136.3(3)
C2 C1 C4 C14 165.9(6)
C5 C1 C4 C14 6.5(10)
Pd C1 C4 C14 -122.9(6)
C2 C1 C4 C3 -11.1(3)
C5 C1 C4 C3 -170.4(5)
Pd C1 C4 C3 60.1(2)
C2 C1 C4 Pd -71.2(3)
C5 C1 C4 Pd 129.5(6)
C2 C3 C4 C14 -165.7(7)
C10 C3 C4 C14 -10.5(10)
Pd C3 C4 C14 124.2(7)
C2 C3 C4 C1 10.9(3)
C10 C3 C4 C1 166.2(4)
Pd C3 C4 C1 -59.2(3)
C2 C3 C4 Pd 70.1(2)
C10 C3 C4 Pd -134.7(5)
N2 Pd C4 C14 58.0(8)
C1 Pd C4 C14 124.4(8)
C2 Pd C4 C14 175.4(8)
C3 Pd C4 C14 -132.8(8)
N1 Pd C4 C14 -63.5(8)
N2 Pd C4 C1 -66.3(3)
C2 Pd C4 C1 51.0(3)
C3 Pd C4 C1 102.8(4)
N1 Pd C4 C1 172.1(2)
N2 Pd C4 C3 -169.1(2)
C1 Pd C4 C3 -102.8(4)
C2 Pd C4 C3 -51.8(3)
N1 Pd C4 C3 69.3(3)
C1 C2 C6 C8 -6.9(8)
C3 C2 C6 C8 178.8(6)
Pd C2 C6 C8 83.2(6)
C1 C2 C6 C7 -125.7(6)
C3 C2 C6 C7 60.0(8)
Pd C2 C6 C7 -35.5(6)
C1 C2 C6 C9 112.1(6)
C3 C2 C6 C9 -62.2(7)
Pd C2 C6 C9 -157.8(4)
C2 C3 C10 C11 -41.3(8)
C4 C3 C10 C11 177.2(5)
Pd C3 C10 C11 66.3(6)
C2 C3 C10 C13 81.6(8)
C4 C3 C10 C13 -59.9(7)
Pd C3 C10 C13 -170.8(5)
C2 C3 C10 C12 -163.7(5)
C4 C3 C10 C12 54.8(7)
Pd C3 C10 C12 -56.1(7)
N2 Pd N1 C15 -177.8(5)
C1 Pd N1 C15 11.4(17)
C2 Pd N1 C15 43.9(5)
C3 Pd N1 C15 0.7(5)
C4 Pd N1 C15 -39.4(5)
N2 Pd N1 C19 4.7(3)
C1 Pd N1 C19 -166.1(15)
C2 Pd N1 C19 -133.5(3)
C3 Pd N1 C19 -176.8(3)
C4 Pd N1 C19 143.1(3)
C1 Pd N2 C20 172.5(3)
C2 Pd N2 C20 135.1(3)
C3 Pd N2 C20 179.2(5)
N1 Pd N2 C20 -6.5(3)
C4 Pd N2 C20 -151.2(3)
C1 Pd N2 C24 -3.6(5)
C2 Pd N2 C24 -40.9(5)
C3 Pd N2 C24 3.1(8)
N1 Pd N2 C24 177.4(4)
C4 Pd N2 C24 32.8(5)
C19 N1 C15 C16 -1.3(8)
Pd N1 C15 C16 -178.6(4)
N1 C15 C16 C17 0.8(9)
C15 C16 C17 C18 0.0(9)
C16 C17 C18 C19 -0.4(9)
C15 N1 C19 C18 0.9(7)
Pd N1 C19 C18 178.6(4)
C15 N1 C19 C20 179.7(4)
Pd N1 C19 C20 -2.6(5)
C17 C18 C19 N1 -0.1(7)
C17 C18 C19 C20 -178.8(5)
C24 N2 C20 C21 3.3(7)
Pd N2 C20 C21 -173.0(3)
C24 N2 C20 C19 -176.5(4)
Pd N2 C20 C19 7.2(5)
N1 C19 C20 N2 -2.9(5)
C18 C19 C20 N2 175.8(4)
N1 C19 C20 C21 177.3(4)
C18 C19 C20 C21 -4.0(7)
N2 C20 C21 C22 -2.9(7)
C19 C20 C21 C22 176.9(5)
C20 C21 C22 C23 -0.5(9)
C21 C22 C23 C24 3.1(9)
C20 N2 C24 C23 -0.5(8)
Pd N2 C24 C23 175.5(4)
C22 C23 C24 N2 -2.8(9)
