#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/36/2013688.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013688
loop_
_publ_author_name
'Han Shen'
'Ian M. Steele'
'Richard F. Jordan'
_publ_section_title
;Tetra-μ-chloro-1:2κ⁴Cl;1:3κ⁴Cl-bis(4,4'-dimethyl-2,2'-bipyridine)-2κ²N,3κ²N-lithium(I)dipalladium(II)
 tetrakis(pentafluorophenyl)borate dichloromethane 1.196-solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m405
_journal_page_last               m406
_journal_paper_doi               10.1107/S0108270103018365
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Li Pd2 Cl4 (C12 H12 N2)2] (C24 F20 B), 1.196C D2 Cl2'
_chemical_formula_moiety
'C24 H24 Cl4 Li N4 Pd2 1+, C24 F20 B 1-, 1.196C D2 Cl2'
_chemical_formula_sum            'C49.196 H24 B Cl6.392 D2.392 F20 Li N4 Pd2'
_chemical_formula_weight         1513.055
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.621(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.361(6)
_cell_length_b                   7.939(2)
_cell_length_c                   31.754(9)
_cell_measurement_reflns_used    27015
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.70
_cell_volume                     5573(3)
_computing_cell_refinement       'SAINT-Plus (Bruker,1999)'
_computing_data_collection       'SMART (Bruker,2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker,1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            27015
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         ' '
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             2952.528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.822
_refine_diff_density_min         -1.377
_refine_ls_extinction_coef       0
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         9813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0574P)²+46.4907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                8967
_reflns_number_total             9813
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq1023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2013688
_cod_database_fobs_code          2013688
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
B1 0.5000 0.470(2) 0.2500 0.021(3) Uani d S 1 . . B
B2 1.0000 0.278(2) 0.7500 0.044(4) Uani d S 1 . . B
C1 0.2575(3) 1.3950(10) 0.3940(3) 0.026(2) Uani d . 1 . . C
H1 0.2309 1.3041 0.3975 0.031 Uiso calc R 1 . . H
C2 0.2341(4) 1.5380(10) 0.3727(3) 0.030(2) Uani d . 1 . . C
H2 0.1923 1.5439 0.3614 0.036 Uiso calc R 1 . . H
C3 0.2716(4) 1.6740(10) 0.3677(3) 0.026(2) Uani d . 1 . . C
C4 0.3325(3) 1.6560(10) 0.3840(2) 0.024(2) Uani d . 1 . . C
H4 0.3600 1.7446 0.3810 0.029 Uiso calc R 1 . . H
C5 0.3535(3) 1.5079(9) 0.4048(2) 0.020(2) Uani d . 1 . . C
C6 0.4181(3) 1.4782(9) 0.4216(3) 0.023(2) Uani d . 1 . . C
C7 0.4639(3) 1.5960(10) 0.4217(2) 0.023(2) Uani d . 1 . . C
H7 0.4545 1.7047 0.4101 0.028 Uiso calc R 1 . . H
C8 0.5227(3) 1.5570(10) 0.4384(3) 0.024(2) Uani d . 1 . . C
C9 0.5340(4) 1.3940(10) 0.4545(3) 0.028(2) Uani d . 1 . . C
H9 0.5741 1.3612 0.4657 0.034 Uiso calc R 1 . . H
C10 0.4872(3) 1.2809(10) 0.4542(3) 0.024(2) Uani d . 1 . . C
H10 0.4957 1.1710 0.4653 0.029 Uiso calc R 1 . . H
C11 0.2463(4) 1.8300(10) 0.3458(3) 0.035(2) Uani d . 1 . . C
H11A 0.2128 1.8001 0.3234 0.053 Uiso calc R 1 . . H
H11B 0.2779 1.8877 0.3330 0.053 Uiso calc R 1 . . H
H11C 0.2314 1.9048 0.3665 0.053 Uiso calc R 1 . . H
C12 0.5722(4) 1.6860(10) 0.4399(3) 0.033(2) Uani d . 1 . . C
H12A 0.5626 1.7643 0.4160 0.049 Uiso calc R 1 . . H
H12B 0.6105 1.6291 0.4378 0.049 Uiso calc R 1 . . H
H12C 0.5757 1.7483 0.4668 0.049 Uiso calc R 1 . . H
C13 0.2162(3) 0.3125(9) 0.6021(3) 0.025(2) Uani d . 1 . . C
C14 0.1857(3) 0.1590(10) 0.6050(3) 0.030(2) Uani d . 1 . . C
H14 0.1742 0.1277 0.6315 0.036 Uiso calc R 1 . . H
C15 0.1722(4) 0.0540(10) 0.5709(3) 0.034(2) Uani d . 1 . . C
C16 0.1879(4) 0.1080(10) 0.5320(3) 0.041(2) Uani d . 1 . . C
H16 0.1785 0.0410 0.5072 0.049 Uiso calc R 1 . . H
C17 0.2175(4) 0.2630(10) 0.5301(3) 0.035(2) Uani d . 1 . . C
H17 0.2283 0.2991 0.5037 0.042 Uiso calc R 1 . . H
C18 0.2816(3) 0.6798(9) 0.6583(2) 0.023(2) Uani d . 1 . . C
H18 0.2999 0.7816 0.6511 0.027 Uiso calc R 1 . . H
C19 0.2763(3) 0.6500(10) 0.7010(3) 0.024(2) Uani d . 1 . . C
H19 0.2912 0.7302 0.7222 0.029 Uiso calc R 1 . . H
C20 0.2490(3) 0.5020(10) 0.7123(3) 0.025(2) Uani d . 1 . . C
C21 0.2275(3) 0.3920(10) 0.6794(3) 0.026(2) Uani d . 1 . . C
H21 0.2076 0.2912 0.6858 0.031 Uiso calc R 1 . . H
C22 0.2343(3) 0.4245(9) 0.6378(3) 0.023(2) Uani d . 1 . . C
C23 0.1399(4) -0.1100(10) 0.5742(3) 0.040(2) Uani d . 1 . . C
H23A 0.1482 -0.1519 0.6035 0.060 Uiso calc R 1 . . H
H23B 0.1542 -0.1929 0.5550 0.060 Uiso calc R 1 . . H
H23C 0.0963 -0.0935 0.5661 0.060 Uiso calc R 1 . . H
C24 0.2450(3) 0.4580(10) 0.7574(3) 0.026(2) Uani d . 1 . . C
H24A 0.2668 0.5425 0.7764 0.039 Uiso calc R 1 . . H
H24B 0.2632 0.3470 0.7640 0.039 Uiso calc R 1 . . H
H24C 0.2025 0.4557 0.7616 0.039 Uiso calc R 1 . . H
C25 0.4442(3) 0.6002(9) 0.2323(2) 0.020(2) Uani d . 1 . . C
C26 0.4187(3) 0.6282(9) 0.1901(3) 0.022(2) Uani d . 1 . . C
C27 0.3731(3) 0.7428(9) 0.1770(3) 0.024(2) Uani d . 1 . . C
C28 0.3518(3) 0.8419(9) 0.2075(3) 0.024(2) Uani d . 1 . . C
C29 0.3762(3) 0.8242(9) 0.2491(3) 0.026(2) Uani d . 1 . . C
C30 0.4217(3) 0.7067(9) 0.2607(3) 0.022(2) Uani d . 1 . . C
C31 0.4823(3) 0.3390(9) 0.2872(2) 0.020(2) Uani d . 1 . . C
C32 0.4260(3) 0.3129(9) 0.2990(3) 0.022(2) Uani d . 1 . . C
C33 0.4141(3) 0.1967(9) 0.3292(2) 0.022(2) Uani d . 1 . . C
C34 0.4599(4) 0.0979(9) 0.3485(3) 0.026(2) Uani d . 1 . . C
C35 0.5172(4) 0.1150(10) 0.3375(3) 0.024(2) Uani d . 1 . . C
C36 0.5260(3) 0.2316(9) 0.3075(3) 0.021(2) Uani d . 1 . . C
C37 1.0018(4) 0.4080(10) 0.7098(4) 0.044(3) Uani d . 1 . . C
C38 0.9569(4) 0.4390(10) 0.6755(4) 0.049(3) Uani d . 1 . . C
C39 0.9594(4) 0.5570(10) 0.6444(4) 0.054(3) Uani d . 1 . . C
C40 1.0117(5) 0.6520(10) 0.6463(5) 0.064(4) Uani d . 1 . . C
C41 1.0582(4) 0.6310(10) 0.6784(4) 0.056(3) Uani d . 1 . . C
C42 1.0520(4) 0.5120(10) 0.7095(4) 0.051(3) Uani d . 1 . . C
C43 0.9417(3) 0.1460(10) 0.7428(3) 0.034(2) Uani d . 1 . . C
C44 0.8992(3) 0.1170(10) 0.7694(3) 0.034(2) Uani d . 1 . . C
C45 0.8517(4) 0.0070(10) 0.7603(4) 0.042(3) Uani d . 1 . . C
C46 0.8446(4) -0.0870(10) 0.7235(4) 0.041(3) Uani d . 1 . . C
C47 0.8867(4) -0.0680(10) 0.6962(3) 0.038(2) Uani d . 1 . . C
C48 0.9338(4) 0.0430(10) 0.7060(3) 0.036(2) Uani d . 1 . . C
C49 0.0250(10) 0.379(6) 0.5524(9) 0.16(2) Uani d P 0.559(8) . . C
H49A 0.0142 0.2948 0.5295 0.187 Uiso calc PR 0.559(8) . . D
H49B -0.0109 0.4524 0.5526 0.187 Uiso calc PR 0.559(8) . . D
C50 0.9090(10) 0.023(3) 0.5747(6) 0.080(7) Uani d P 0.637(7) . . C
H50A 0.8806 -0.0660 0.5801 0.097 Uiso calc PR 0.637(7) . . H
H50B 0.9376 0.0425 0.6015 0.097 Uiso calc PR 0.637(7) . . H
Cl1 0.26644(8) 1.0402(2) 0.44567(6) 0.0262(4) Uani d . 1 . . Cl
Cl2 0.40746(8) 0.9547(2) 0.47591(6) 0.0255(4) Uani d . 1 . . Cl
Cl3 0.28580(10) 0.5817(3) 0.49552(7) 0.0345(5) Uani d . 1 . . Cl
Cl4 0.31960(9) 0.8464(2) 0.57232(7) 0.0300(4) Uani d . 1 . . Cl
Cl5 0.0392(2) 0.2660(7) 0.6040(2) 0.062(2) Uani d P 0.559(8) . . Cl
Cl6 0.0763(3) 0.4875(7) 0.5408(2) 0.078(2) Uani d P 0.559(8) . . Cl
Cl7 0.8694(2) 0.2104(5) 0.5599(2) 0.055(2) Uani d P 0.637(7) . . Cl
Cl8 0.9509(2) -0.0433(8) 0.5340(2) 0.074(2) Uani d P 0.637(7) . . Cl
F1 0.4373(2) 0.5397(5) 0.15770(10) 0.0260(10) Uani d . 1 . . F
F2 0.3497(2) 0.7603(6) 0.1360(2) 0.0290(10) Uani d . 1 . . F
F3 0.3075(2) 0.9537(6) 0.1954(2) 0.0330(10) Uani d . 1 . . F
F4 0.3544(2) 0.9180(6) 0.2788(2) 0.0320(10) Uani d . 1 . . F
F5 0.4432(2) 0.6960(5) 0.30300(10) 0.0270(10) Uani d . 1 . . F
F6 0.3768(2) 0.4015(5) 0.28040(10) 0.0250(10) Uani d . 1 . . F
F7 0.3575(2) 0.1791(6) 0.3380(2) 0.0300(10) Uani d . 1 . . F
F8 0.4489(2) -0.0169(6) 0.3778(2) 0.0340(10) Uani d . 1 . . F
F9 0.5623(2) 0.0159(6) 0.3572(2) 0.0330(10) Uani d . 1 . . F
F10 0.5838(2) 0.2397(5) 0.2982(2) 0.0250(10) Uani d . 1 . . F
F11 0.9031(2) 0.3541(7) 0.6718(2) 0.051(2) Uani d . 1 . . F
F12 0.9145(2) 0.5759(8) 0.6120(2) 0.062(2) Uani d . 1 . . F
F13 1.0162(3) 0.7672(8) 0.6152(3) 0.076(2) Uani d . 1 . . F
F14 1.1089(2) 0.7219(7) 0.6804(3) 0.068(2) Uani d . 1 . . F
F15 1.0987(2) 0.4992(7) 0.7416(2) 0.054(2) Uani d . 1 . . F
F16 0.9019(2) 0.1996(6) 0.8068(2) 0.049(2) Uani d . 1 . . F
F17 0.8113(2) -0.0129(6) 0.7877(2) 0.052(2) Uani d . 1 . . F
F18 0.7978(2) -0.1917(6) 0.7132(2) 0.050(2) Uani d . 1 . . F
F19 0.8799(2) -0.1555(7) 0.6593(2) 0.0460(10) Uani d . 1 . . F
F20 0.9731(2) 0.0567(7) 0.6780(2) 0.0430(10) Uani d . 1 . . F
Li1 0.3175(7) 0.864(2) 0.4987(5) 0.036(3) Uani d . 1 . . Li
N1 0.3162(3) 1.3790(8) 0.4100(2) 0.0200(10) Uani d . 1 . . N
N2 0.4297(3) 1.3223(8) 0.4386(2) 0.0220(10) Uani d . 1 . . N
N3 0.2308(3) 0.3606(8) 0.5641(2) 0.0270(10) Uani d . 1 . . N
N4 0.2619(3) 0.5701(8) 0.6273(2) 0.0220(10) Uani d . 1 . . N
Pd1 0.35577(2) 1.17940(7) 0.44125(2) 0.0193(2) Uani d . 1 . . Pd
Pd2 0.27325(3) 0.58627(7) 0.56585(2) 0.0220(2) Uani d . 1 . . Pd
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'
Cl Cl 0.1484 0.1585 '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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C25 B1 C25 2_655 . 102.3(8) no
C25 B1 C31 2_655 2_655 112.6(3) no
C25 B1 C31 . 2_655 113.3(4) no
C25 B1 C31 2_655 . 113.3(4) no
C25 B1 C31 . . 112.6(3) no
C31 B1 C31 2_655 . 103.0(8) no
C37 B2 C37 . 2_756 103.0(10) no
C37 B2 C43 . . 113.5(5) no
C37 B2 C43 2_756 . 113.1(4) no
C37 B2 C43 . 2_756 113.1(4) no
C37 B2 C43 2_756 2_756 113.5(5) no
C43 B2 C43 . 2_756 101.5(9) no
N1 C1 C2 . . 122.4(7) no
C1 C2 C3 . . 120.2(8) no
C2 C3 C4 . . 116.8(7) no
C2 C3 C11 . . 120.2(7) no
C4 C3 C11 . . 123.0(8) no
C3 C4 C5 . . 120.5(7) no
N1 C5 C4 . . 121.8(7) no
N1 C5 C6 . . 115.1(6) no
C4 C5 C6 . . 123.1(7) no
N2 C6 C7 . . 121.0(7) no
N2 C6 C5 . . 113.9(6) no
C7 C6 C5 . . 125.0(7) no
C8 C7 C6 . . 121.0(7) no
C7 C8 C9 . . 117.0(7) no
C7 C8 C12 . . 121.2(7) no
C9 C8 C12 . . 121.8(7) no
C10 C9 C8 . . 120.3(7) no
N2 C10 C9 . . 121.7(7) no
N3 C13 C14 . . 119.1(8) no
N3 C13 C22 . . 116.7(6) no
C14 C13 C22 . . 124.2(7) no
C15 C14 C13 . . 122.1(8) no
C14 C15 C16 . . 117.0(8) no
C14 C15 C23 . . 122.0(8) no
C16 C15 C23 . . 121.0(8) no
C17 C16 C15 . . 119.4(9) no
N3 C17 C16 . . 121.8(8) no
N4 C18 C19 . . 122.4(7) no
C20 C19 C18 . . 119.7(8) no
C19 C20 C21 . . 116.9(7) no
C19 C20 C24 . . 122.5(8) no
C21 C20 C24 . . 120.5(7) no
C22 C21 C20 . . 121.6(7) no
N4 C22 C21 . . 120.7(7) no
N4 C22 C13 . . 114.1(7) no
C21 C22 C13 . . 125.1(7) no
C30 C25 C26 . . 113.1(7) no
C30 C25 B1 . . 119.4(6) no
C26 C25 B1 . . 127.4(6) no
F1 C26 C27 . . 114.1(7) no
F1 C26 C25 . . 121.0(6) no
C27 C26 C25 . . 124.9(7) no
F2 C27 C26 . . 121.7(7) no
F2 C27 C28 . . 119.8(7) no
C26 C27 C28 . . 118.5(7) no
F3 C28 C29 . . 121.4(7) no
F3 C28 C27 . . 119.3(7) no
C29 C28 C27 . . 119.3(7) no
F4 C29 C28 . . 119.1(7) no
F4 C29 C30 . . 120.8(8) no
C28 C29 C30 . . 120.0(7) no
F5 C30 C25 . . 119.7(7) no
F5 C30 C29 . . 116.2(7) no
C25 C30 C29 . . 124.1(8) no
C36 C31 C32 . . 112.9(7) no
C36 C31 B1 . . 119.3(6) no
C32 C31 B1 . . 127.6(6) no
F6 C32 C31 . . 120.9(7) no
F6 C32 C33 . . 114.7(6) no
C31 C32 C33 . . 124.4(7) no
F7 C33 C34 . . 121.0(7) no
F7 C33 C32 . . 119.9(7) no
C34 C33 C32 . . 119.1(7) no
F8 C34 C33 . . 119.8(7) no
F8 C34 C35 . . 120.6(7) no
C33 C34 C35 . . 119.6(7) no
F9 C35 C36 . . 122.7(7) no
F9 C35 C34 . . 118.8(7) no
C36 C35 C34 . . 118.5(7) no
C35 C36 F10 . . 115.0(6) no
C35 C36 C31 . . 125.4(7) no
F10 C36 C31 . . 119.6(7) no
C38 C37 C42 . . 112.3(9) no
C38 C37 B2 . . 128.4(7) no
C42 C37 B2 . . 119.1(9) no
F11 C38 C39 . . 114.0(9) no
F11 C38 C37 . . 120.1(9) no
C39 C38 C37 . . 125.7(9) no
F12 C39 C38 . . 121.6(9) no
F12 C39 C40 . . 120.0(10) no
C38 C39 C40 . . 118.0(10) no
C41 C40 F13 . . 120.0(9) no
C41 C40 C39 . . 121.0(10) no
F13 C40 C39 . . 119.0(10) no
F14 C41 C40 . . 121.0(10) no
F14 C41 C42 . . 120.0(10) no
C40 C41 C42 . . 118.4(9) no
F15 C42 C41 . . 116.1(8) no
F15 C42 C37 . . 119.1(9) no
C41 C42 C37 . . 125.0(10) no
C44 C43 C48 . . 113.3(8) no
C44 C43 B2 . . 128.1(8) no
C48 C43 B2 . . 118.5(7) no
F16 C44 C45 . . 115.2(8) no
F16 C44 C43 . . 120.9(7) no
C45 C44 C43 . . 123.9(9) no
F17 C45 C46 . . 118.8(8) no
F17 C45 C44 . . 120.0(10) no
C46 C45 C44 . . 120.8(9) no
F18 C46 C45 . . 122.0(8) no
F18 C46 C47 . . 119.7(9) no
C45 C46 C47 . . 118.3(8) no
F19 C47 C48 . . 120.5(9) no
F19 C47 C46 . . 119.5(8) no
C48 C47 C46 . . 120.0(10) no
F20 C48 C47 . . 117.2(9) no
F20 C48 C43 . . 119.0(7) no
C47 C48 C43 . . 123.7(9) no
Cl6 C49 Cl5 . . 117(2) no
Cl7 C50 Cl8 . . 111.0(10) no
Pd1 Cl1 Li1 . . 89.8(4) no
Pd1 Cl2 Li1 . . 89.6(4) no
Pd2 Cl3 Li1 . . 91.3(4) no
Pd2 Cl4 Li1 . . 91.3(4) no
Cl4 Li1 Cl3 . . 87.0(5) yes
Cl4 Li1 Cl2 . . 115.9(6) no
Cl3 Li1 Cl2 . . 123.1(6) no
Cl4 Li1 Cl1 . . 133.4(7) no
Cl3 Li1 Cl1 . . 115.2(6) no
Cl2 Li1 Cl1 . . 86.8(5) yes
C1 N1 C5 . . 118.3(7) no
C1 N1 Pd1 . . 126.5(5) no
C5 N1 Pd1 . . 115.2(5) no
C10 N2 C6 . . 118.9(6) no
C10 N2 Pd1 . . 126.2(5) no
C6 N2 Pd1 . . 114.8(5) no
C17 N3 C13 . . 120.5(7) no
C17 N3 Pd2 . . 125.9(6) no
C13 N3 Pd2 . . 113.6(5) no
C18 N4 C22 . . 118.6(6) no
C18 N4 Pd2 . . 126.7(5) no
C22 N4 Pd2 . . 114.6(5) no
N1 Pd1 N2 . . 80.7(2) yes
N3 Pd2 N4 . . 81.0(3) yes
N1 Pd1 Cl1 . . 95.0(2) yes
N2 Pd1 Cl1 . . 174.4(2) yes
N1 Pd1 Cl2 . . 176.1(2) yes
N2 Pd1 Cl2 . . 95.7(2) yes
N3 Pd2 Cl3 . . 94.8(2) yes
N4 Pd2 Cl3 . . 175.4(2) yes
N4 Pd2 Cl4 . . 95.2(2) yes
Cl1 Pd1 Cl2 . . 88.69(7) yes
Cl3 Pd2 Cl4 . . 88.97(7) yes
N1 C1 H1 . . 118.8 no
C2 C1 H1 . . 118.8 no
C1 C2 H2 . . 119.9 no
C3 C2 H2 . . 119.9 no
C3 C4 H4 . . 119.8 no
C5 C4 H4 . . 119.8 no
C8 C7 H7 . . 119.5 no
C6 C7 H7 . . 119.5 no
C10 C9 H9 . . 119.8 no
C8 C9 H9 . . 119.8 no
N2 C10 H10 . . 119.1 no
C9 C10 H10 . . 119.1 no
C3 C11 H11A . . 109.5 no
C3 C11 H11B . . 109.5 no
H11A C11 H11B . . 109.5 no
C3 C11 H11C . . 109.5 no
H11A C11 H11C . . 109.5 no
H11B C11 H11C . . 109.5 no
C8 C12 H12A . . 109.5 no
C8 C12 H12B . . 109.5 no
H12A C12 H12B . . 109.5 no
C8 C12 H12C . . 109.5 no
H12A C12 H12C . . 109.5 no
H12B C12 H12C . . 109.5 no
C15 C14 H14 . . 118.9 no
C13 C14 H14 . . 118.9 no
C17 C16 H16 . . 120.3 no
C15 C16 H16 . . 120.3 no
N3 C17 H17 . . 119.1 no
C16 C17 H17 . . 119.1 no
N4 C18 H18 . . 118.8 no
C19 C18 H18 . . 118.8 no
C20 C19 H19 . . 120.2 no
C18 C19 H19 . . 120.2 no
C22 C21 H21 . . 119.2 no
C20 C21 H21 . . 119.2 no
C15 C23 H23A . . 109.5 no
C15 C23 H23B . . 109.5 no
H23A C23 H23B . . 109.5 no
C15 C23 H23C . . 109.5 no
H23A C23 H23C . . 109.5 no
H23B C23 H23C . . 109.5 no
C20 C24 H24A . . 109.5 no
C20 C24 H24B . . 109.5 no
H24A C24 H24B . . 109.5 no
C20 C24 H24C . . 109.5 no
H24A C24 H24C . . 109.5 no
H24B C24 H24C . . 109.5 no
Cl6 C49 H49A . . 108.1 no
Cl5 C49 H49A . . 108.1 no
Cl6 C49 H49B . . 108.1 no
Cl5 C49 H49B . . 108.1 no
H49A C49 H49B . . 107.3 no
Cl7 C50 H50A . . 109.5 no
Cl8 C50 H50A . . 109.5 no
Cl7 C50 H50B . . 109.5 no
Cl8 C50 H50B . . 109.5 no
H50A C50 H50B . . 108.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C25 2_655 1.660(10) no
B1 C25 . 1.660(10) no
B1 C31 2_655 1.660(10) no
B1 C31 . 1.660(10) no
B2 C37 . 1.640(10) no
B2 C37 2_756 1.640(10) no
B2 C43 . 1.660(10) no
B2 C43 2_756 1.660(10) no
C1 N1 . 1.340(10) no
C1 C2 . 1.390(10) no
C1 H1 . 0.9500 no
C2 C3 . 1.390(10) no
C2 H2 . 0.9500 no
C3 C4 . 1.390(10) no
C3 C11 . 1.490(10) no
C4 C5 . 1.390(10) no
C5 N1 . 1.345(9) no
C5 C6 . 1.480(10) no
C6 N2 . 1.360(10) no
C6 C7 . 1.380(10) no
C7 C8 . 1.380(10) no
C8 C9 . 1.400(10) no
C8 C12 . 1.500(10) no
C9 C10 . 1.380(10) no
C10 N2 . 1.350(10) no
C13 N3 . 1.350(10) no
C13 C14 . 1.400(10) no
C13 C22 . 1.450(10) no
C14 C15 . 1.360(10) no
C15 C16 . 1.400(10) no
C15 C23 . 1.500(10) no
C16 C17 . 1.400(10) no
C17 N3 . 1.330(10) no
C18 N4 . 1.340(10) no
C18 C19 . 1.400(10) no
C19 C20 . 1.390(10) no
C20 C21 . 1.400(10) no
C20 C24 . 1.490(10) no
C21 C22 . 1.380(10) no
C22 N4 . 1.374(9) no
C25 C30 . 1.390(10) no
C25 C26 . 1.390(10) no
C26 F1 . 1.361(9) no
C26 C27 . 1.380(10) no
C27 F2 . 1.334(9) no
C27 C28 . 1.390(10) no
C28 F3 . 1.342(8) no
C28 C29 . 1.360(10) no
C29 F4 . 1.351(9) no
C29 C30 . 1.390(10) no
C30 F5 . 1.361(9) no
C31 C36 . 1.380(10) no
C31 C32 . 1.380(10) no
C32 F6 . 1.363(9) no
C32 C33 . 1.380(10) no
C33 F7 . 1.343(8) no
C33 C34 . 1.360(10) no
C34 F8 . 1.352(9) no
C34 C35 . 1.380(10) no
C35 F9 . 1.354(9) no
C35 C36 . 1.360(10) no
C36 F10 . 1.371(8) no
C37 C38 . 1.39(2) no
C37 C42 . 1.390(10) no
C38 F11 . 1.370(10) no
C38 C39 . 1.370(10) no
C39 F12 . 1.330(10) no
C39 C40 . 1.380(10) no
C40 C41 . 1.35(2) no
C40 F13 . 1.360(10) no
C41 F14 . 1.340(10) no
C41 C42 . 1.39(2) no
C42 F15 . 1.350(10) no
C43 C44 . 1.380(10) no
C43 C48 . 1.420(10) no
C44 F16 . 1.350(10) no
C44 C45 . 1.370(10) no
C45 F17 . 1.360(10) no
C45 C46 . 1.37(2) no
C46 F18 . 1.340(9) no
C46 C47 . 1.380(10) no
C47 F19 . 1.350(10) no
C47 C48 . 1.370(10) no
C48 F20 . 1.350(10) no
C49 Cl6 . 1.53(4) no
C49 Cl5 . 1.85(4) no
C50 Cl7 . 1.76(2) no
C50 Cl8 . 1.78(2) no
Cl1 Pd1 . 2.306(2) yes
Cl2 Pd1 . 2.313(2) yes
Cl3 Pd2 . 2.292(2) yes
Cl4 Pd2 . 2.306(2) yes
Cl1 Li1 . 2.35(2) yes
Cl2 Li1 . 2.35(2) yes
Cl3 Li1 . 2.35(2) yes
Cl4 Li1 . 2.34(2) yes
N1 Pd1 . 2.004(6) yes
N2 Pd1 . 2.018(6) yes
N3 Pd2 . 2.024(6) yes
N4 Pd2 . 2.010(6) yes
C4 H4 . 0.9500 no
C7 H7 . 0.9500 no
C9 H9 . 0.9500 no
C10 H10 . 0.9500 no
C11 H11A . 0.9800 no
C11 H11B . 0.9800 no
C11 H11C . 0.9800 no
C12 H12A . 0.9800 no
C12 H12B . 0.9800 no
C12 H12C . 0.9800 no
C16 H16 . 0.9500 no
C17 H17 . 0.9500 no
C18 H18 . 0.9500 no
C19 H19 . 0.9500 no
C21 H21 . 0.9500 no
C23 H23A . 0.9800 no
C23 H23B . 0.9800 no
C23 H23C . 0.9800 no
C24 H24A . 0.9800 no
C24 H24B . 0.9800 no
C24 H24C . 0.9800 no
C49 H49A . 0.9900 no
C49 H49B . 0.9900 no
C50 H50A . 0.9900 no
C50 H50B . 0.9900 no
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . -1.0(10) no
C1 C2 C3 C4 . 2.0(10) no
C1 C2 C3 C11 . -178.5(8) no
C2 C3 C4 C5 . -1.0(10) no
C11 C3 C4 C5 . 179.0(7) no
C3 C4 C5 N1 . .0(10) no
C3 C4 C5 C6 . 177.8(7) no
N1 C5 C6 N2 . 2.0(10) no
C4 C5 C6 N2 . -176.4(7) no
N1 C5 C6 C7 . -176.6(7) no
C4 C5 C6 C7 . 5.0(10) no
N2 C6 C7 C8 . 1.0(10) no
C5 C6 C7 C8 . 179.3(7) no
C6 C7 C8 C9 . 1.0(10) no
C6 C7 C8 C12 . -178.1(7) no
C7 C8 C9 C10 . -2.0(10) no
C12 C8 C9 C10 . 177.4(8) no
C8 C9 C10 N2 . .0(10) no
N3 C13 C14 C15 . 2.0(10) no
C22 C13 C14 C15 . -176.7(8) no
C13 C14 C15 C16 . -2.0(10) no
C13 C14 C15 C23 . 179.7(8) no
C14 C15 C16 C17 . 2.0(10) no
C23 C15 C16 C17 . 179.4(9) no
C15 C16 C17 N3 . .0(10) no
N4 C18 C19 C20 . -1.0(10) no
C18 C19 C20 C21 . -1.0(10) no
C18 C19 C20 C24 . 176.4(7) no
C19 C20 C21 C22 . 2.0(10) no
C24 C20 C21 C22 . -175.6(7) no
C20 C21 C22 N4 . -1.0(10) no
C20 C21 C22 C13 . 176.6(7) no
N3 C13 C22 N4 . 3.0(10) no
C14 C13 C22 N4 . -178.1(7) no
N3 C13 C22 C21 . -175.0(7) no
C14 C13 C22 C21 . 4.0(10) no
C25 B1 C25 C30 2_655 -63.5(6) no
C31 B1 C25 C30 2_655 174.9(6) no
C31 B1 C25 C30 . 58.5(9) no
C25 B1 C25 C26 2_655 110.9(8) no
C31 B1 C25 C26 2_655 -11.0(10) no
C31 B1 C25 C26 . -127.1(7) no
C30 C25 C26 F1 . 177.3(6) no
B1 C25 C26 F1 . 3.0(10) no
C30 C25 C26 C27 . -3.0(10) no
B1 C25 C26 C27 . -178.1(7) no
F1 C26 C27 F2 . 1.0(10) no
C25 C26 C27 F2 . -178.3(7) no
F1 C26 C27 C28 . -178.7(6) no
C25 C26 C27 C28 . 2.0(10) no
F2 C27 C28 F3 . .0(10) no
C26 C27 C28 F3 . -179.9(6) no
F2 C27 C28 C29 . -179.5(6) no
C26 C27 C28 C29 . .0(10) no
F3 C28 C29 F4 . 2.0(10) no
C27 C28 C29 F4 . -178.4(6) no
F3 C28 C29 C30 . 179.5(6) no
C27 C28 C29 C30 . -1.0(10) no
C26 C25 C30 F5 . -178.8(6) no
B1 C25 C30 F5 . -4.0(10) no
C26 C25 C30 C29 . 3.0(10) no
B1 C25 C30 C29 . 178.1(7) no
F4 C29 C30 F5 . -2.0(10) no
C28 C29 C30 F5 . -179.4(6) no
F4 C29 C30 C25 . 176.7(6) no
C28 C29 C30 C25 . -1.0(10) no
C25 B1 C31 C36 2_655 -59.2(9) no
C25 B1 C31 C36 . -174.8(6) no
C31 B1 C31 C36 2_655 62.7(6) no
C25 B1 C31 C32 2_655 126.3(7) no
C25 B1 C31 C32 . 11.0(10) no
C31 B1 C31 C32 2_655 -111.7(8) no
C36 C31 C32 F6 . -176.4(6) no
B1 C31 C32 F6 . -2.0(10) no
C36 C31 C32 C33 . 2.0(10) no
B1 C31 C32 C33 . 177.2(7) no
F6 C32 C33 F7 . .0(10) no
C31 C32 C33 F7 . -179.0(7) no
F6 C32 C33 C34 . 177.7(7) no
C31 C32 C33 C34 . -1.0(10) no
F7 C33 C34 F8 . -2.0(10) no
C32 C33 C34 F8 . -179.5(7) no
F7 C33 C34 C35 . 177.5(7) no
C32 C33 C34 C35 . .0(10) no
F8 C34 C35 F9 . -1.0(10) no
C33 C34 C35 F9 . 179.6(7) no
F8 C34 C35 C36 . 179.6(7) no
C33 C34 C35 C36 . .0(10) no
F9 C35 C36 F10 . 1.0(10) no
C34 C35 C36 F10 . -179.6(7) no
F9 C35 C36 C31 . -178.1(7) no
C34 C35 C36 C31 . 1.0(10) no
C32 C31 C36 C35 . -2.0(10) no
B1 C31 C36 C35 . -177.7(7) no
C32 C31 C36 F10 . 178.3(6) no
B1 C31 C36 F10 . 3.0(10) no
C37 B2 C37 C38 2_756 -110.0(10) no
C43 B2 C37 C38 . 12.0(10) no
C43 B2 C37 C38 2_756 127.1(9) no
C37 B2 C37 C42 2_756 65.3(8) no
C43 B2 C37 C42 . -172.3(8) no
C43 B2 C37 C42 2_756 -57.0(10) no
C42 C37 C38 F11 . -176.8(9) no
B2 C37 C38 F11 . -1(2) no
C42 C37 C38 C39 . -1(2) no
B2 C37 C38 C39 . 175.0(10) no
F11 C38 C39 F12 . -5(2) no
C37 C38 C39 F12 . 179.0(10) no
F11 C38 C39 C40 . 178.0(10) no
C37 C38 C39 C40 . 2(2) no
F12 C39 C40 C41 . -178.0(10) no
C38 C39 C40 C41 . -1(2) no
F12 C39 C40 F13 . 1(2) no
C38 C39 C40 F13 . 178.0(10) no
F13 C40 C41 F14 . 0(2) no
C39 C40 C41 F14 . 180.0(10) no
F13 C40 C41 C42 . -180.0(10) no
C39 C40 C41 C42 . 0(2) no
F14 C41 C42 F15 . 2(2) no
C40 C41 C42 F15 . -178.0(10) no
F14 C41 C42 C37 . -179.0(10) no
C40 C41 C42 C37 . 2(2) no
C38 C37 C42 F15 . 178.1(9) no
B2 C37 C42 F15 . 2.0(10) no
C38 C37 C42 C41 . -1(2) no
B2 C37 C42 C41 . -177.0(10) no
C37 B2 C43 C44 . -126.6(9) no
C37 B2 C43 C44 2_756 -10.0(10) no
C43 B2 C43 C44 2_756 112.0(10) no
C37 B2 C43 C48 . 56.0(10) no
C37 B2 C43 C48 2_756 172.0(7) no
C43 B2 C43 C48 2_756 -66.1(6) no
C48 C43 C44 F16 . 177.0(7) no
B2 C43 C44 F16 . -1.0(10) no
C48 C43 C44 C45 . -3.0(10) no
B2 C43 C44 C45 . 178.8(8) no
F16 C44 C45 F17 . .0(10) no
C43 C44 C45 F17 . -179.0(8) no
F16 C44 C45 C46 . -179.0(8) no
C43 C44 C45 C46 . 1.0(10) no
F17 C45 C46 F18 . 2.0(10) no
C44 C45 C46 F18 . -178.0(8) no
F17 C45 C46 C47 . -178.8(8) no
C44 C45 C46 C47 . 1.0(10) no
F18 C46 C47 F19 . .0(10) no
C45 C46 C47 F19 . -178.5(8) no
F18 C46 C47 C48 . 178.2(8) no
C45 C46 C47 C48 . -1.0(10) no
F19 C47 C48 F20 . -2.0(10) no
C46 C47 C48 F20 . -179.3(8) no
F19 C47 C48 C43 . 176.1(8) no
C46 C47 C48 C43 . -2.0(10) no
C44 C43 C48 F20 . -178.9(7) no
B2 C43 C48 F20 . -1.0(10) no
C44 C43 C48 C47 . 4.0(10) no
B2 C43 C48 C47 . -178.3(8) no
Pd2 Cl4 Li1 Cl3 . -8.9(4) no
Pd2 Cl4 Li1 Cl2 . -134.6(6) no
Pd2 Cl4 Li1 Cl1 . 113.5(9) no
Pd2 Cl3 Li1 Cl4 . 9.0(4) no
Pd2 Cl3 Li1 Cl2 . 128.2(7) no
Pd2 Cl3 Li1 Cl1 . -128.4(5) no
Pd1 Cl2 Li1 Cl4 . -120.7(6) no
Pd1 Cl2 Li1 Cl3 . 135.1(7) no
Pd1 Cl2 Li1 Cl1 . 16.9(4) no
Pd1 Cl1 Li1 Cl4 . 106.4(9) no
Pd1 Cl1 Li1 Cl3 . -142.3(5) no
Pd1 Cl1 Li1 Cl2 . -16.9(4) no
C2 C1 N1 C5 . .0(10) no
C2 C1 N1 Pd1 . -179.9(6) no
C4 C5 N1 C1 . 1.0(10) no
C6 C5 N1 C1 . -177.4(7) no
C4 C5 N1 Pd1 . -179.5(6) no
C6 C5 N1 Pd1 . 2.4(8) no
C9 C10 N2 C6 . 2.0(10) no
C9 C10 N2 Pd1 . -173.6(6) no
C7 C6 N2 C10 . -3.0(10) no
C5 C6 N2 C10 . 179.0(7) no
C7 C6 N2 Pd1 . 173.4(6) no
C5 C6 N2 Pd1 . -4.9(8) no
C16 C17 N3 C13 . .0(10) no
C16 C17 N3 Pd2 . -179.9(7) no
C14 C13 N3 C17 . -1.0(10) no
C22 C13 N3 C17 . 178.0(7) no
C14 C13 N3 Pd2 . 179.1(6) no
C22 C13 N3 Pd2 . -1.8(9) no
C19 C18 N4 C22 . 1.0(10) no
C19 C18 N4 Pd2 . -174.0(5) no
C21 C22 N4 C18 . .0(10) no
C13 C22 N4 C18 . -178.4(7) no
C21 C22 N4 Pd2 . 175.5(5) no
C13 C22 N4 Pd2 . -2.5(8) no
C1 N1 Pd1 N2 . 175.8(7) no
C5 N1 Pd1 N2 . -4.0(5) no
C1 N1 Pd1 Cl1 . -7.8(6) no
C5 N1 Pd1 Cl1 . 172.4(5) no
C1 N1 Pd1 Cl2 . 155(2) no
C5 N1 Pd1 Cl2 . -25(3) no
C10 N2 Pd1 N1 . -179.4(7) no
C6 N2 Pd1 N1 . 4.9(5) no
C10 N2 Pd1 Cl1 . 140(2) no
C6 N2 Pd1 Cl1 . -36(2) no
C10 N2 Pd1 Cl2 . -0.8(7) no
C6 N2 Pd1 Cl2 . -176.5(5) no
Li1 Cl1 Pd1 N1 . -164.0(4) no
Li1 Cl1 Pd1 N2 . -124(2) no
Li1 Cl1 Pd1 Cl2 . 17.2(4) no
Li1 Cl2 Pd1 N1 . -18E1(10) no
Li1 Cl2 Pd1 N2 . 159.2(4) no
Li1 Cl2 Pd1 Cl1 . -17.2(4) no
C18 N4 Pd2 N3 . 176.7(7) no
C22 N4 Pd2 N3 . 1.2(5) no
C18 N4 Pd2 Cl3 . 153(2) no
C22 N4 Pd2 Cl3 . -23(3) no
C18 N4 Pd2 Cl4 . -4.2(6) no
C22 N4 Pd2 Cl4 . -179.7(5) no
C17 N3 Pd2 N4 . -179.5(7) no
C13 N3 Pd2 N4 . 0.4(5) no
C17 N3 Pd2 Cl3 . -1.3(7) no
C13 N3 Pd2 Cl3 . 178.5(5) no
C17 N3 Pd2 Cl4 . 167(3) no
C13 N3 Pd2 Cl4 . -14(3) no
Li1 Cl3 Pd2 N4 . -166(2) no
Li1 Cl3 Pd2 N3 . 170.1(4) no
Li1 Cl3 Pd2 Cl4 . -9.1(4) no
Li1 Cl4 Pd2 N4 . -172.7(4) no
Li1 Cl4 Pd2 N3 . -159(3) no
Li1 Cl4 Pd2 Cl3 . 9.1(4) no
