#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:39:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347053.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_4347053
loop_
_publ_author_name
'Šembera, Filip'
'Plutnar, Jan'
'Higelin, Alexander'
'Janoušek, Zbyněk'
'Císařová, Ivana'
'Michl, Josef'
_publ_section_title
;
 Metal Complexes with Very Large Dipole Moments: the Anionic Carborane
 Nitriles 12-NC-CB11X11(-) (X = H, F, CH3) as Ligands on Pt(II) and
 Pd(II).
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3797
_journal_page_last               3806
_journal_paper_doi               10.1021/acs.inorgchem.5b02678
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C16 H52 B22 N2 P2 Pd'
_chemical_formula_sum            'C16 H52 B22 N2 P2 Pd'
_chemical_formula_weight         678.76
_chemical_name_systematic
; 
 The contribution of THF was removed from diffraction pattern due its disorder. 
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.493(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8903(7)
_cell_length_b                   16.0202(6)
_cell_length_c                   17.4942(6)
_cell_measurement_reflns_used    4040
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.9358
_cell_measurement_theta_min      2.483
_cell_volume                     4373.6(3)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008 )'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15345
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0315
_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)+(0.0324P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                4137
_reflns_number_total             5199
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic5b02678_si_006.cif
_cod_data_source_block           fs476_200k_plutnar_sqd
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4347053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Pd1 Pd 0.267788(14) 0.5000 0.238050(11) 0.02277(7) Uani 1 2 d S
P1 P 0.26420(3) 0.35337(3) 0.23620(3) 0.02629(12) Uani 1 1 d .
N1A N 0.31702(15) 0.5000 0.35999(13) 0.0260(5) Uani 1 2 d S
C1A C 0.39572(19) 0.5000 0.71547(17) 0.0388(8) Uani 1 2 d S
H1A H 0.4079 0.5000 0.7700 0.047 Uiso 1 2 d SR
B2A B 0.31048(17) 0.44473(17) 0.65139(14) 0.0398(6) Uani 1 1 d .
H2A H 0.2648 0.4084 0.6710 0.048 Uiso 1 1 calc R
B3A B 0.41739(17) 0.41006(16) 0.67580(14) 0.0367(6) Uani 1 1 d .
H3A H 0.4419 0.3510 0.7113 0.044 Uiso 1 1 calc R
B4A B 0.4834(2) 0.5000 0.6909(2) 0.0342(8) Uani 1 2 d S
H4A H 0.5514 0.5000 0.7365 0.041 Uiso 1 2 calc SR
B7A B 0.2756(2) 0.5000 0.5569(2) 0.0336(8) Uani 1 2 d S
H7A H 0.2071 0.5000 0.5125 0.040 Uiso 1 2 calc SR
B8A B 0.34292(16) 0.40931(15) 0.57209(14) 0.0321(5) Uani 1 1 d .
H8A H 0.3183 0.3498 0.5375 0.039 Uiso 1 1 calc R
B9A B 0.45128(15) 0.44388(14) 0.59664(13) 0.0289(5) Uani 1 1 d .
H9A H 0.4976 0.4072 0.5782 0.035 Uiso 1 1 calc R
B12A B 0.3640(2) 0.5000 0.52532(17) 0.0261(7) Uani 1 2 d S
N1B N 0.21915(16) 0.5000 0.11638(13) 0.0309(5) Uani 1 2 d S
C1B C 0.05233(19) 0.5000 -0.24551(16) 0.0353(7) Uani 1 2 d S
H1B H 0.0299 0.5000 -0.3020 0.042 Uiso 1 2 d SR
B2B B 0.14464(16) 0.44468(15) -0.20349(14) 0.0366(6) Uani 1 1 d .
H2B H 0.1753 0.4082 -0.2395 0.044 Uiso 1 1 calc R
B3B B 0.04921(16) 0.41013(16) -0.19525(14) 0.0365(6) Uani 1 1 d .
H3B H 0.0170 0.3510 -0.2257 0.044 Uiso 1 1 calc R
B4B B -0.0107(2) 0.5000 -0.1898(2) 0.0355(8) Uani 1 2 d S
H4B H -0.0825 0.5000 -0.2165 0.043 Uiso 1 2 calc SR
B6B B 0.2059(2) 0.5000 -0.11332(19) 0.0326(8) Uani 1 2 d S
H6B H 0.2777 0.5000 -0.0880 0.039 Uiso 1 2 calc SR
B7B B 0.14609(16) 0.40940(14) -0.10741(14) 0.0318(5) Uani 1 1 d .
H7B H 0.1786 0.3501 -0.0779 0.038 Uiso 1 1 calc R
B9B B 0.04876(16) 0.44380(15) -0.09880(14) 0.0334(6) Uani 1 1 d .
H9B H 0.0171 0.4069 -0.0640 0.040 Uiso 1 1 calc R
B12B B 0.1448(2) 0.5000 -0.04982(18) 0.0277(7) Uani 1 2 d S
C2B C 0.18833(19) 0.5000 0.04551(16) 0.0293(6) Uani 1 2 d S
C2A C 0.34067(18) 0.5000 0.43007(16) 0.0255(6) Uani 1 2 d S
C3 C 0.26491(14) 0.30607(13) 0.33090(12) 0.0362(5) Uani 1 1 d .
H3C H 0.2681 0.2447 0.3262 0.043 Uiso 1 1 calc R
H3D H 0.3172 0.3244 0.3775 0.043 Uiso 1 1 calc R
C4 C 0.18732(15) 0.32712(15) 0.35124(14) 0.0490(6) Uani 1 1 d .
H4C H 0.1815 0.3879 0.3530 0.073 Uiso 1 1 calc R
H4D H 0.1948 0.3033 0.4052 0.073 Uiso 1 1 calc R
H4E H 0.1357 0.3037 0.3086 0.073 Uiso 1 1 calc R
C5 C 0.35460(14) 0.30707(13) 0.22091(13) 0.0380(5) Uani 1 1 d .
H5A H 0.4074 0.3215 0.2688 0.046 Uiso 1 1 calc R
H5B H 0.3483 0.2456 0.2202 0.046 Uiso 1 1 calc R
C6 C 0.36571(16) 0.33376(15) 0.14212(14) 0.0519(6) Uani 1 1 d .
H6A H 0.3145 0.3185 0.0940 0.078 Uiso 1 1 calc R
H6C H 0.4158 0.3057 0.1388 0.078 Uiso 1 1 calc R
H6D H 0.3740 0.3943 0.1428 0.078 Uiso 1 1 calc R
C7 C 0.16805(13) 0.31596(13) 0.15306(12) 0.0361(5) Uani 1 1 d .
H7C H 0.1177 0.3412 0.1600 0.043 Uiso 1 1 calc R
H7D H 0.1688 0.3364 0.0999 0.043 Uiso 1 1 calc R
C8 C 0.15603(16) 0.22171(14) 0.14720(14) 0.0509(6) Uani 1 1 d .
H8B H 0.2038 0.1959 0.1372 0.076 Uiso 1 1 calc R
H8C H 0.1020 0.2082 0.1015 0.076 Uiso 1 1 calc R
H8D H 0.1545 0.2004 0.1991 0.076 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N1B Pd1 N1A 179.76(9) . .
N1B Pd1 P1 89.268(13) . .
N1A Pd1 P1 90.737(13) . .
N1B Pd1 P1 89.269(13) . 6_565
N1A Pd1 P1 90.736(13) . 6_565
P1 Pd1 P1 177.23(3) . 6_565
C5 P1 C3 104.62(10) . .
C5 P1 C7 107.04(10) . .
C3 P1 C7 106.52(10) . .
C5 P1 Pd1 113.17(7) . .
C3 P1 Pd1 114.40(7) . .
C7 P1 Pd1 110.55(7) . .
C2A N1A Pd1 176.0(2) . .
B4A C1A B2A 115.85(18) . 6_565
B4A C1A B2A 115.85(18) . .
B2A C1A B2A 62.9(2) 6_565 .
B4A C1A B3A 63.27(12) . .
B2A C1A B3A 115.7(2) 6_565 .
B2A C1A B3A 63.16(14) . .
B4A C1A B3A 63.26(12) . 6_565
B2A C1A B3A 63.16(14) 6_565 6_565
B2A C1A B3A 115.70(19) . 6_565
B3A C1A B3A 116.0(2) . 6_565
B4A C1A H1A 113.8 . .
B2A C1A H1A 119.7 6_565 .
B2A C1A H1A 119.7 . .
B3A C1A H1A 115.9 . .
B3A C1A H1A 115.9 6_565 .
C1A B2A B7A 104.57(18) . .
C1A B2A B8A 104.27(18) . .
B7A B2A B8A 61.25(13) . .
C1A B2A B2A 58.54(11) . 6_565
B7A B2A B2A 59.91(10) . 6_565
B8A B2A B2A 108.72(11) . 6_565
C1A B2A B3A 58.48(14) . .
B7A B2A B3A 109.01(17) . .
B8A B2A B3A 59.82(13) . .
B2A B2A B3A 108.20(12) 6_565 .
C1A B2A H2A 125.3 . .
B7A B2A H2A 121.7 . .
B8A B2A H2A 122.0 . .
B2A B2A H2A 121.3 6_565 .
B3A B2A H2A 121.3 . .
C1A B3A B8A 104.18(19) . .
C1A B3A B9A 104.14(17) . .
B8A B3A B9A 61.08(13) . .
C1A B3A B2A 58.36(16) . .
B8A B3A B2A 59.82(13) . .
B9A B3A B2A 108.57(17) . .
C1A B3A B4A 58.21(15) . .
B8A B3A B4A 108.51(18) . .
B9A B3A B4A 59.82(14) . .
B2A B3A B4A 107.71(19) . .
C1A B3A H3A 125.5 . .
B8A B3A H3A 122.0 . .
B9A B3A H3A 122.0 . .
B2A B3A H3A 121.5 . .
B4A B3A H3A 121.6 . .
C1A B4A B9A 104.5(2) . 6_565
C1A B4A B9A 104.5(2) . .
B9A B4A B9A 61.00(18) 6_565 .
C1A B4A B3A 58.52(13) . 6_565
B9A B4A B3A 59.94(12) 6_565 6_565
B9A B4A B3A 108.7(2) . 6_565
C1A B4A B3A 58.52(13) . .
B9A B4A B3A 108.7(2) 6_565 .
B9A B4A B3A 59.94(12) . .
B3A B4A B3A 108.2(3) 6_565 .
C1A B4A H4A 125.3 . .
B9A B4A H4A 121.9 6_565 .
B9A B4A H4A 121.9 . .
B3A B4A H4A 121.3 6_565 .
B3A B4A H4A 121.3 . .
B2A B7A B2A 60.2(2) . 6_565
B2A B7A B12A 105.8(2) . .
B2A B7A B12A 105.8(2) 6_565 .
B2A B7A B8A 59.45(13) . .
B2A B7A B8A 107.5(2) 6_565 .
B12A B7A B8A 59.24(12) . .
B2A B7A B8A 107.5(2) . 6_565
B2A B7A B8A 59.45(13) 6_565 6_565
B12A B7A B8A 59.24(12) . 6_565
B8A B7A B8A 107.6(2) . 6_565
B2A B7A H7A 122.3 . .
B2A B7A H7A 122.3 6_565 .
B12A B7A H7A 123.5 . .
B8A B7A H7A 121.9 . .
B8A B7A H7A 121.9 6_565 .
B3A B8A B2A 60.35(14) . .
B3A B8A B12A 106.19(18) . .
B2A B8A B12A 106.07(17) . .
B3A B8A B9A 59.60(13) . .
B2A B8A B9A 107.82(17) . .
B12A B8A B9A 59.43(15) . .
B3A B8A B7A 107.88(18) . .
B2A B8A B7A 59.30(15) . .
B12A B8A B7A 59.76(15) . .
B9A B8A B7A 108.28(17) . .
B3A B8A H8A 122.1 . .
B2A B8A H8A 122.3 . .
B12A B8A H8A 123.2 . .
B9A B8A H8A 121.6 . .
B7A B8A H8A 121.6 . .
B12A B9A B4A 105.94(16) . .
B12A B9A B3A 105.97(17) . .
B4A B9A B3A 60.24(13) . .
B12A B9A B9A 59.46(9) . 6_565
B4A B9A B9A 59.50(9) . 6_565
B3A B9A B9A 107.79(11) . 6_565
B12A B9A B8A 59.42(13) . .
B4A B9A B8A 107.45(17) . .
B3A B9A B8A 59.32(13) . .
B9A B9A B8A 107.92(10) 6_565 .
B12A B9A H9A 123.3 . .
B4A B9A H9A 122.3 . .
B3A B9A H9A 122.3 . .
B9A B9A H9A 121.7 6_565 .
B8A B9A H9A 121.9 . .
C2A B12A B8A 118.76(14) . .
C2A B12A B8A 118.76(13) . 6_565
B8A B12A B8A 110.4(2) . 6_565
C2A B12A B9A 123.74(18) . .
B8A B12A B9A 61.15(12) . .
B8A B12A B9A 110.61(18) 6_565 .
C2A B12A B9A 123.74(18) . 6_565
B8A B12A B9A 110.61(18) . 6_565
B8A B12A B9A 61.14(12) 6_565 6_565
B9A B12A B9A 61.08(18) . 6_565
C2A B12A B7A 115.7(2) . .
B8A B12A B7A 60.99(12) . .
B8A B12A B7A 61.00(12) 6_565 .
B9A B12A B7A 110.66(17) . .
B9A B12A B7A 110.66(17) 6_565 .
C2B N1B Pd1 177.9(2) . .
B4B C1B B2B 115.20(17) . .
B4B C1B B2B 115.20(17) . 6_565
B2B C1B B2B 63.0(2) . 6_565
B4B C1B B3B 63.38(12) . .
B2B C1B B3B 62.51(13) . .
B2B C1B B3B 115.08(19) 6_565 .
B4B C1B B3B 63.38(12) . 6_565
B2B C1B B3B 115.07(19) . 6_565
B2B C1B B3B 62.50(13) 6_565 6_565
B3B C1B B3B 115.9(2) . 6_565
B4B C1B H1B 122.1 . .
B2B C1B H1B 113.6 . .
B2B C1B H1B 113.6 6_565 .
B3B C1B H1B 118.6 . .
B3B C1B H1B 118.6 6_565 .
C1B B2B B6B 104.68(17) . .
C1B B2B B3B 58.78(13) . .
B6B B2B B3B 109.15(17) . .
C1B B2B B7B 104.81(16) . .
B6B B2B B7B 61.21(13) . .
B3B B2B B7B 60.08(13) . .
C1B B2B B2B 58.52(10) . 6_565
B6B B2B B2B 59.76(10) . 6_565
B3B B2B B2B 108.32(11) . 6_565
B7B B2B B2B 108.69(11) . 6_565
C1B B2B H2B 125.1 . .
B6B B2B H2B 121.8 . .
B3B B2B H2B 121.0 . .
B7B B2B H2B 121.8 . .
B2B B2B H2B 121.5 6_565 .
C1B B3B B2B 58.71(15) . .
C1B B3B B7B 104.73(18) . .
B2B B3B B7B 60.04(13) . .
C1B B3B B9B 104.29(17) . .
B2B B3B B9B 108.62(17) . .
B7B B3B B9B 60.92(13) . .
C1B B3B B4B 58.25(14) . .
B2B B3B B4B 107.84(18) . .
B7B B3B B4B 108.35(18) . .
B9B B3B B4B 59.65(15) . .
C1B B3B H3B 125.2 . .
B2B B3B H3B 121.3 . .
B7B B3B H3B 121.9 . .
B9B B3B H3B 122.1 . .
B4B B3B H3B 121.7 . .
C1B B4B B9B 104.6(2) . .
C1B B4B B9B 104.6(2) . 6_565
B9B B4B B9B 61.17(19) . 6_565
C1B B4B B3B 58.37(12) . .
B9B B4B B3B 59.93(12) . .
B9B B4B B3B 108.7(2) 6_565 .
C1B B4B B3B 58.37(12) . 6_565
B9B B4B B3B 108.7(2) . 6_565
B9B B4B B3B 59.93(12) 6_565 6_565
B3B B4B B3B 107.7(2) . 6_565
C1B B4B H4B 125.2 . .
B9B B4B H4B 121.8 . .
B9B B4B H4B 121.8 6_565 .
B3B B4B H4B 121.6 . .
B3B B4B H4B 121.6 6_565 .
B2B B6B B2B 60.5(2) . 6_565
B2B B6B B12B 106.0(2) . .
B2B B6B B12B 106.0(2) 6_565 .
B2B B6B B7B 59.53(12) . .
B2B B6B B7B 107.9(2) 6_565 .
B12B B6B B7B 59.38(12) . .
B2B B6B B7B 107.9(2) . 6_565
B2B B6B B7B 59.53(12) 6_565 6_565
B12B B6B B7B 59.38(12) . 6_565
B7B B6B B7B 108.0(2) . 6_565
B2B B6B H6B 122.1 . .
B2B B6B H6B 122.1 6_565 .
B12B B6B H6B 123.4 . .
B7B B6B H6B 121.7 . .
B7B B6B H6B 121.7 6_565 .
B2B B7B B3B 59.88(13) . .
B2B B7B B12B 106.30(16) . .
B3B B7B B12B 106.28(18) . .
B2B B7B B9B 107.60(17) . .
B3B B7B B9B 59.80(13) . .
B12B B7B B9B 59.28(15) . .
B2B B7B B6B 59.26(15) . .
B3B B7B B6B 107.43(18) . .
B12B B7B B6B 60.01(14) . .
B9B B7B B6B 108.11(17) . .
B2B B7B H7B 122.4 . .
B3B B7B H7B 122.3 . .
B12B B7B H7B 122.9 . .
B9B B7B H7B 121.7 . .
B6B B7B H7B 121.7 . .
B12B B9B B4B 106.09(16) . .
B12B B9B B3B 106.23(17) . .
B4B B9B B3B 60.42(13) . .
B12B B9B B7B 59.73(13) . .
B4B B9B B7B 107.67(17) . .
B3B B9B B7B 59.29(13) . .
B12B B9B B9B 59.30(10) . 6_565
B4B B9B B9B 59.41(10) . 6_565
B3B B9B B9B 107.70(11) . 6_565
B7B B9B B9B 107.89(11) . 6_565
B12B B9B H9B 123.1 . .
B4B B9B H9B 122.2 . .
B3B B9B H9B 122.2 . .
B7B B9B H9B 121.8 . .
B9B B9B H9B 121.9 6_565 .
C2B B12B B9B 119.63(18) . 6_565
C2B B12B B9B 119.63(18) . .
B9B B12B B9B 61.39(19) 6_565 .
C2B B12B B7B 120.64(13) . .
B9B B12B B7B 110.57(19) 6_565 .
B9B B12B B7B 60.99(13) . .
C2B B12B B7B 120.64(13) . 6_565
B9B B12B B7B 60.99(13) 6_565 6_565
B9B B12B B7B 110.57(19) . 6_565
B7B B12B B7B 110.0(2) . 6_565
C2B B12B B6B 121.5(3) . .
B9B B12B B6B 109.97(18) 6_565 .
B9B B12B B6B 109.97(18) . .
B7B B12B B6B 60.62(12) . .
B7B B12B B6B 60.62(12) 6_565 .
N1B C2B B12B 178.7(3) . .
N1A C2A B12A 174.5(3) . .
C4 C3 P1 114.51(15) . .
C4 C3 H3C 108.6 . .
P1 C3 H3C 108.6 . .
C4 C3 H3D 108.6 . .
P1 C3 H3D 108.6 . .
H3C C3 H3D 107.6 . .
C3 C4 H4C 109.5 . .
C3 C4 H4D 109.5 . .
H4C C4 H4D 109.5 . .
C3 C4 H4E 109.5 . .
H4C C4 H4E 109.5 . .
H4D C4 H4E 109.5 . .
C6 C5 P1 115.01(16) . .
C6 C5 H5A 108.5 . .
P1 C5 H5A 108.5 . .
C6 C5 H5B 108.5 . .
P1 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
C5 C6 H6D 109.5 . .
H6A C6 H6D 109.5 . .
H6C C6 H6D 109.5 . .
C8 C7 P1 115.87(15) . .
C8 C7 H7C 108.3 . .
P1 C7 H7C 108.3 . .
C8 C7 H7D 108.3 . .
P1 C7 H7D 108.3 . .
H7C C7 H7D 107.4 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C8 H8D 109.5 . .
H8B C8 H8D 109.5 . .
H8C C8 H8D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1B 1.967(2) .
Pd1 N1A 1.971(2) .
Pd1 P1 2.3498(5) .
Pd1 P1 2.3499(5) 6_565
P1 C5 1.807(2) .
P1 C3 1.8176(19) .
P1 C7 1.818(2) .
N1A C2A 1.135(3) .
C1A B4A 1.693(4) .
C1A B2A 1.697(4) 6_565
C1A B2A 1.697(4) .
C1A B3A 1.699(3) .
C1A B3A 1.699(3) 6_565
C1A H1A 0.8962 .
B2A B7A 1.766(4) .
B2A B8A 1.769(3) .
B2A B2A 1.771(5) 6_565
B2A B3A 1.778(4) .
B2A H2A 1.1200 .
B3A B8A 1.769(3) .
B3A B9A 1.774(3) .
B3A B4A 1.779(3) .
B3A H3A 1.1200 .
B4A B9A 1.771(3) 6_565
B4A B9A 1.771(3) .
B4A B3A 1.779(3) 6_565
B4A H4A 1.1200 .
B7A B2A 1.766(4) 6_565
B7A B12A 1.779(4) .
B7A B8A 1.801(3) .
B7A B8A 1.801(3) 6_565
B7A H7A 1.1200 .
B8A B12A 1.769(3) .
B8A B9A 1.800(3) .
B8A H8A 1.1200 .
B9A B12A 1.769(4) .
B9A B9A 1.798(4) 6_565
B9A H9A 1.1200 .
B12A C2A 1.559(4) .
B12A B8A 1.769(3) 6_565
B12A B9A 1.769(4) 6_565
N1B C2B 1.146(3) .
C1B B4B 1.696(4) .
C1B B2B 1.697(3) .
C1B B2B 1.697(3) 6_565
C1B B3B 1.698(3) .
C1B B3B 1.698(3) 6_565
C1B H1B 0.9139 .
B2B B6B 1.760(4) .
B2B B3B 1.762(3) .
B2B B7B 1.764(3) .
B2B B2B 1.772(5) 6_565
B2B H2B 1.1200 .
B3B B7B 1.765(3) .
B3B B9B 1.774(3) .
B3B B4B 1.783(3) .
B3B H3B 1.1200 .
B4B B9B 1.769(4) .
B4B B9B 1.769(4) 6_565
B4B B3B 1.783(3) 6_565
B4B H4B 1.1200 .
B6B B2B 1.760(4) 6_565
B6B B12B 1.783(4) .
B6B B7B 1.794(3) .
B6B B7B 1.794(3) 6_565
B6B H6B 1.1200 .
B7B B12B 1.772(3) .
B7B B9B 1.794(3) .
B7B H7B 1.1200 .
B9B B12B 1.764(4) .
B9B B9B 1.801(5) 6_565
B9B H9B 1.1200 .
B12B C2B 1.544(4) .
B12B B9B 1.764(4) 6_565
B12B B7B 1.772(3) 6_565
C3 C4 1.521(3) .
C3 H3C 0.9900 .
C3 H3D 0.9900 .
C4 H4C 0.9800 .
C4 H4D 0.9800 .
C4 H4E 0.9800 .
C5 C6 1.522(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6C 0.9800 .
C6 H6D 0.9800 .
C7 C8 1.522(3) .
C7 H7C 0.9900 .
C7 H7D 0.9900 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C8 H8D 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 -0.000 139 43 ' '
2 0.500 -0.000 0.500 340 85 ' '
3 -0.000 0.500 0.500 340 85 ' '
4 0.452 0.238 0.036 7 0 ' '
5 0.548 0.238 0.964 7 0 ' '
6 0.048 0.265 0.964 7 0 ' '
7 0.952 0.265 0.036 7 0 ' '
8 0.500 0.501 -0.000 138 43 ' '
9 0.048 0.734 0.964 6 0 ' '
10 0.952 0.734 0.036 6 0 ' '
11 0.452 0.765 0.036 7 0 ' '
12 0.548 0.765 0.964 7 0 ' '
